mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-18 20:50:49 +01:00
6422 lines
196 KiB
Fortran
Executable File
6422 lines
196 KiB
Fortran
Executable File
if(kc) then ! uncontracted DF basis
|
|
if(datoms.eq.iatoms) then
|
|
if(datoms.eq.jatoms) then
|
|
if(iang.eq.0) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,3,-1.d0,sss_int_cder,rearrdummy,sss_spher_001,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,6,-1.d0,ssp_int_cder,rearrdummy,ssp_spher_001,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,10,-1.d0,ssd_int_cder,rearrdummy,ssd_spher_001,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,15,-1.d0,ssf_int_cder,rearrdummy,ssf_spher_001,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,21,-1.d0,ssg_int_cder,rearrdummy,ssg_spher_001,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,28,-1.d0,ssh_int_cder,rearrdummy,ssh_spher_001,.false.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.0
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(iang.eq.1) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,9,-1.d0,pss_int_cder,rearrdummy,pss_spher_001,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,18,-1.d0,psp_int_cder,rearrdummy,psp_spher_001,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,30,-1.d0,psd_int_cder,rearrdummy,psd_spher_001,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,45,-1.d0,psf_int_cder,rearrdummy,psf_spher_001,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,63,-1.d0,psg_int_cder,rearrdummy,psg_spher_001,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,84,-1.d0,psh_int_cder,rearrdummy,psh_spher_001,.false.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.1) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,27,-1.d0,pps_int_cder,ppp_to_ppp_3_5,pps_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,54,-1.d0,ppp_int_cder,ppd_to_dpp_3_5,ppp_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,90,-1.d0,ppd_int_cder,ppf_to_fpp_3_5,ppd_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,135,-1.d0,ppf_int_cder,ppg_to_gpp_3_5,ppf_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,189,-1.d0,ppg_int_cder,pph_to_hpp_3_5,ppg_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,252,-1.d0,pph_int_cder,ppi_to_ipp_3_5,pph_spher_001,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.1
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(iang.eq.2) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,15,-1.d0,dss_int_cder,dp_to_pd_2_5,dss_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,30,-1.d0,dsp_int_cder,dd_to_dd_2_5,dsp_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,50,-1.d0,dsd_int_cder,df_to_fd_2_5,dsd_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,75,-1.d0,dsf_int_cder,dg_to_gd_2_5,dsf_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,105,-1.d0,dsg_int_cder,dh_to_hd_2_5,dsg_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,140,-1.d0,dsh_int_cder,di_to_id_2_5,dsh_spher_001,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.1) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,45,-1.d0,dps_int_cder,dpp_to_pdp_1_5,dps_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,90,-1.d0,dpp_int_cder,dpd_to_ddp_1_5,dpp_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,150,-1.d0,dpd_int_cder,dpf_to_fdp_1_5,dpd_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,225,-1.d0,dpf_int_cder,dpg_to_gdp_1_5,dpf_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,315,-1.d0,dpg_int_cder,dph_to_hdp_1_5,dpg_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,420,-1.d0,dph_int_cder,dpi_to_idp_1_5,dph_spher_001,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.2) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,75,-1.d0,dds_int_cder,ddp_to_pdd_1_5,dds_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,150,-1.d0,ddp_int_cder,ddd_to_ddd_1_5,ddp_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,250,-1.d0,ddd_int_cder,ddf_to_fdd_1_5,ddd_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,375,-1.d0,ddf_int_cder,ddg_to_gdd_1_5,ddf_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,525,-1.d0,ddg_int_cder,ddh_to_hdd_1_5,ddg_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,700,-1.d0,ddh_int_cder,ddi_to_idd_1_5,ddh_spher_001,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.2
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(iang.eq.3) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,21,-1.d0,fss_int_cder,fp_to_pf_2_5,fss_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,42,-1.d0,fsp_int_cder,fd_to_df_2_5,fsp_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,70,-1.d0,fsd_int_cder,ff_to_ff_2_5,fsd_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,105,-1.d0,fsf_int_cder,fg_to_gf_2_5,fsf_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,147,-1.d0,fsg_int_cder,fh_to_hf_2_5,fsg_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,196,-1.d0,fsh_int_cder,fi_to_if_2_5,fsh_spher_001,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.1) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,63,-1.d0,fps_int_cder,fpp_to_pfp_1_5,fps_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,126,-1.d0,fpp_int_cder,fpd_to_dfp_1_5,fpp_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,210,-1.d0,fpd_int_cder,fpf_to_ffp_1_5,fpd_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,315,-1.d0,fpf_int_cder,fpg_to_gfp_1_5,fpf_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,441,-1.d0,fpg_int_cder,fph_to_hfp_1_5,fpg_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,588,-1.d0,fph_int_cder,fpi_to_ifp_1_5,fph_spher_001,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.2) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,105,-1.d0,fds_int_cder,fdp_to_pfd_1_5,fds_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,210,-1.d0,fdp_int_cder,fdd_to_dfd_1_5,fdp_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,350,-1.d0,fdd_int_cder,fdf_to_ffd_1_5,fdd_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,525,-1.d0,fdf_int_cder,fdg_to_gfd_1_5,fdf_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,735,-1.d0,fdg_int_cder,fdh_to_hfd_1_5,fdg_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,980,-1.d0,fdh_int_cder,fdi_to_ifd_1_5,fdh_spher_001,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.3) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,147,-1.d0,ffs_int_cder,ffp_to_pff_1_5,ffs_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,294,-1.d0,ffp_int_cder,ffd_to_dff_1_5,ffp_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,490,-1.d0,ffd_int_cder,fff_to_fff_1_5,ffd_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,735,-1.d0,fff_int_cder,ffg_to_gff_1_5,fff_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,1029,-1.d0,ffg_int_cder,ffh_to_hff_1_5,ffg_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,1372,-1.d0,ffh_int_cder,ffi_to_iff_1_5,ffh_spher_001,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.3
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(iang.eq.4) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,27,-1.d0,gss_int_cder,gp_to_pg_2_5,gss_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,54,-1.d0,gsp_int_cder,gd_to_dg_2_5,gsp_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,90,-1.d0,gsd_int_cder,gf_to_fg_2_5,gsd_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,135,-1.d0,gsf_int_cder,gg_to_gg_2_5,gsf_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,189,-1.d0,gsg_int_cder,gh_to_hg_2_5,gsg_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,252,-1.d0,gsh_int_cder,gi_to_ig_2_5,gsh_spher_001,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.1) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,81,-1.d0,gps_int_cder,gpp_to_pgp_1_5,gps_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,162,-1.d0,gpp_int_cder,gpd_to_dgp_1_5,gpp_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,270,-1.d0,gpd_int_cder,gpf_to_fgp_1_5,gpd_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,405,-1.d0,gpf_int_cder,gpg_to_ggp_1_5,gpf_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,567,-1.d0,gpg_int_cder,gph_to_hgp_1_5,gpg_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,756,-1.d0,gph_int_cder,gpi_to_igp_1_5,gph_spher_001,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.2) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,135,-1.d0,gds_int_cder,gdp_to_pgd_1_5,gds_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,270,-1.d0,gdp_int_cder,gdd_to_dgd_1_5,gdp_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,450,-1.d0,gdd_int_cder,gdf_to_fgd_1_5,gdd_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,675,-1.d0,gdf_int_cder,gdg_to_ggd_1_5,gdf_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,945,-1.d0,gdg_int_cder,gdh_to_hgd_1_5,gdg_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,1260,-1.d0,gdh_int_cder,gdi_to_igd_1_5,gdh_spher_001,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.3) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,189,-1.d0,gfs_int_cder,gfp_to_pgf_1_5,gfs_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,378,-1.d0,gfp_int_cder,gfd_to_dgf_1_5,gfp_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,630,-1.d0,gfd_int_cder,gff_to_fgf_1_5,gfd_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,945,-1.d0,gff_int_cder,gfg_to_ggf_1_5,gff_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,1323,-1.d0,gfg_int_cder,gfh_to_hgf_1_5,gfg_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,1764,-1.d0,gfh_int_cder,gfi_to_igf_1_5,gfh_spher_001,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.4) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,243,-1.d0,ggs_int_cder,ggp_to_pgg_1_5,ggs_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,486,-1.d0,ggp_int_cder,ggd_to_dgg_1_5,ggp_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,810,-1.d0,ggd_int_cder,ggf_to_fgg_1_5,ggd_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,1215,-1.d0,ggf_int_cder,ggg_to_ggg_1_5,ggf_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,1701,-1.d0,ggg_int_cder,ggh_to_hgg_1_5,ggg_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,2268,-1.d0,ggh_int_cder,ggi_to_igg_1_5,ggh_spher_001,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.4
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! i.gt.4
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(datoms.eq.katoms) then
|
|
if(iang.eq.0) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_ab_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,3,-1.d0,sss_int_ader,rearrdummy,sss_spher_010,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_ab_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,9,-1.d0,ssp_int_ader,pp_to_pp_5_1,ssp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_ab_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,15,-1.d0,ssd_int_ader,dp_to_pd_5_1,ssd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_ab_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,21,-1.d0,ssf_int_ader,fp_to_pf_5_1,ssf_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_ab_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,27,-1.d0,ssg_int_ader,gp_to_pg_5_1,ssg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_ab_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,33,-1.d0,ssh_int_ader,hp_to_ph_5_1,ssh_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.0
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(iang.eq.1) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,9,-1.d0,pss_int_bder,rearrdummy,pss_spher_010,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,27,-1.d0,psp_int_bder,rearrdummy,psp_spher_010,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,45,-1.d0,psd_int_bder,rearrdummy,psd_spher_010,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,63,-1.d0,psf_int_bder,rearrdummy,psf_spher_010,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,81,-1.d0,psg_int_bder,rearrdummy,psg_spher_010,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,99,-1.d0,psh_int_bder,rearrdummy,psh_spher_010,.false.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.1) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_ab_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,18,-1.d0,pps_int_ader,pd_to_dp_3_1,pps_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_ab_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,54,-1.d0,ppp_int_ader,pdp_to_dpp_3_1,ppp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_ab_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,90,-1.d0,ppd_int_ader,pdd_to_dpd_3_1,ppd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_ab_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,126,-1.d0,ppf_int_ader,pdf_to_dpf_3_1,ppf_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_ab_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,162,-1.d0,ppg_int_ader,pdg_to_dpg_3_1,ppg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_ab_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,198,-1.d0,pph_int_ader,pdh_to_dph_3_1,pph_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.1
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(iang.eq.2) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,15,-1.d0,dss_int_bder,dp_to_pd_1_3,dss_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,45,-1.d0,dsp_int_bder,dpp_to_pdp_1_3,dsp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,75,-1.d0,dsd_int_bder,dpd_to_pdd_1_3,dsd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,105,-1.d0,dsf_int_bder,dpf_to_pdf_1_3,dsf_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,135,-1.d0,dsg_int_bder,dpg_to_pdg_1_3,dsg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,165,-1.d0,dsh_int_bder,dph_to_pdh_1_3,dsh_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.1) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,30,-1.d0,dps_int_bder,dd_to_dd_1_3,dps_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,90,-1.d0,dpp_int_bder,ddp_to_ddp_1_3,dpp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,150,-1.d0,dpd_int_bder,ddd_to_ddd_1_3,dpd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,210,-1.d0,dpf_int_bder,ddf_to_ddf_1_3,dpf_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,270,-1.d0,dpg_int_bder,ddg_to_ddg_1_3,dpg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,330,-1.d0,dph_int_bder,ddh_to_ddh_1_3,dph_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.2) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,50,-1.d0,dds_int_bder,df_to_fd_1_3,dds_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,150,-1.d0,ddp_int_bder,dfp_to_fdp_1_3,ddp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,250,-1.d0,ddd_int_bder,dfd_to_fdd_1_3,ddd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,350,-1.d0,ddf_int_bder,dff_to_fdf_1_3,ddf_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,450,-1.d0,ddg_int_bder,dfg_to_fdg_1_3,ddg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,550,-1.d0,ddh_int_bder,dfh_to_fdh_1_3,ddh_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.2
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(iang.eq.3) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,21,-1.d0,fss_int_bder,fp_to_pf_1_3,fss_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,63,-1.d0,fsp_int_bder,fpp_to_pfp_1_3,fsp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,105,-1.d0,fsd_int_bder,fpd_to_pfd_1_3,fsd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,147,-1.d0,fsf_int_bder,fpf_to_pff_1_3,fsf_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,189,-1.d0,fsg_int_bder,fpg_to_pfg_1_3,fsg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,231,-1.d0,fsh_int_bder,fph_to_pfh_1_3,fsh_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.1) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,42,-1.d0,fps_int_bder,fd_to_df_1_3,fps_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,126,-1.d0,fpp_int_bder,fdp_to_dfp_1_3,fpp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,210,-1.d0,fpd_int_bder,fdd_to_dfd_1_3,fpd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,294,-1.d0,fpf_int_bder,fdf_to_dff_1_3,fpf_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,378,-1.d0,fpg_int_bder,fdg_to_dfg_1_3,fpg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,462,-1.d0,fph_int_bder,fdh_to_dfh_1_3,fph_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.2) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,70,-1.d0,fds_int_bder,ff_to_ff_1_3,fds_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,210,-1.d0,fdp_int_bder,ffp_to_ffp_1_3,fdp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,350,-1.d0,fdd_int_bder,ffd_to_ffd_1_3,fdd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,490,-1.d0,fdf_int_bder,fff_to_fff_1_3,fdf_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,630,-1.d0,fdg_int_bder,ffg_to_ffg_1_3,fdg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,770,-1.d0,fdh_int_bder,ffh_to_ffh_1_3,fdh_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.3) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,105,-1.d0,ffs_int_bder,fg_to_gf_1_3,ffs_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,315,-1.d0,ffp_int_bder,fgp_to_gfp_1_3,ffp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,525,-1.d0,ffd_int_bder,fgd_to_gfd_1_3,ffd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,735,-1.d0,fff_int_bder,fgf_to_gff_1_3,fff_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,945,-1.d0,ffg_int_bder,fgg_to_gfg_1_3,ffg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,1155,-1.d0,ffh_int_bder,fgh_to_gfh_1_3,ffh_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.3
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(iang.eq.4) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,27,-1.d0,gss_int_bder,gp_to_pg_1_3,gss_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,81,-1.d0,gsp_int_bder,gpp_to_pgp_1_3,gsp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,135,-1.d0,gsd_int_bder,gpd_to_pgd_1_3,gsd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,189,-1.d0,gsf_int_bder,gpf_to_pgf_1_3,gsf_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,243,-1.d0,gsg_int_bder,gpg_to_pgg_1_3,gsg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,297,-1.d0,gsh_int_bder,gph_to_pgh_1_3,gsh_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.1) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,54,-1.d0,gps_int_bder,gd_to_dg_1_3,gps_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,162,-1.d0,gpp_int_bder,gdp_to_dgp_1_3,gpp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,270,-1.d0,gpd_int_bder,gdd_to_dgd_1_3,gpd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,378,-1.d0,gpf_int_bder,gdf_to_dgf_1_3,gpf_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,486,-1.d0,gpg_int_bder,gdg_to_dgg_1_3,gpg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,594,-1.d0,gph_int_bder,gdh_to_dgh_1_3,gph_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.2) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,90,-1.d0,gds_int_bder,gf_to_fg_1_3,gds_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,270,-1.d0,gdp_int_bder,gfp_to_fgp_1_3,gdp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,450,-1.d0,gdd_int_bder,gfd_to_fgd_1_3,gdd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,630,-1.d0,gdf_int_bder,gff_to_fgf_1_3,gdf_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,810,-1.d0,gdg_int_bder,gfg_to_fgg_1_3,gdg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,990,-1.d0,gdh_int_bder,gfh_to_fgh_1_3,gdh_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.3) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,135,-1.d0,gfs_int_bder,gg_to_gg_1_3,gfs_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,405,-1.d0,gfp_int_bder,ggp_to_ggp_1_3,gfp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,675,-1.d0,gfd_int_bder,ggd_to_ggd_1_3,gfd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,945,-1.d0,gff_int_bder,ggf_to_ggf_1_3,gff_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,1215,-1.d0,gfg_int_bder,ggg_to_ggg_1_3,gfg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,1485,-1.d0,gfh_int_bder,ggh_to_ggh_1_3,gfh_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.4) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,189,-1.d0,ggs_int_bder,gh_to_hg_1_3,ggs_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,567,-1.d0,ggp_int_bder,ghp_to_hgp_1_3,ggp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,945,-1.d0,ggd_int_bder,ghd_to_hgd_1_3,ggd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,1323,-1.d0,ggf_int_bder,ghf_to_hgf_1_3,ggf_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,1701,-1.d0,ggg_int_bder,ghg_to_hgg_1_3,ggg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,2079,-1.d0,ggh_int_bder,ghh_to_hgh_1_3,ggh_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.4
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! i.gt.4
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! datoms only eq. to iatoms
|
|
if(iang.eq.0) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,3,1.d0,sss_int_ader,rearrdummy,sss_spher_100,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,9,1.d0,ssp_int_ader,pp_to_pp_5_1,ssp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,15,1.d0,ssd_int_ader,dp_to_pd_5_1,ssd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,21,1.d0,ssf_int_ader,fp_to_pf_5_1,ssf_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,27,1.d0,ssg_int_ader,gp_to_pg_5_1,ssg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,33,1.d0,ssh_int_ader,hp_to_ph_5_1,ssh_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.0
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(iang.eq.1) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,6,1.d0,pss_int_ader,rearrdummy,pss_spher_100,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,18,1.d0,psp_int_ader,pd_to_dp_5_1,psp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,30,1.d0,psd_int_ader,dd_to_dd_5_1,psd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,42,1.d0,psf_int_ader,fd_to_df_5_1,psf_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,54,1.d0,psg_int_ader,gd_to_dg_5_1,psg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,66,1.d0,psh_int_ader,hd_to_dh_5_1,psh_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.1) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,18,1.d0,pps_int_ader,pd_to_dp_3_1,pps_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,54,1.d0,ppp_int_ader,pdp_to_dpp_3_1,ppp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,90,1.d0,ppd_int_ader,pdd_to_dpd_3_1,ppd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,126,1.d0,ppf_int_ader,pdf_to_dpf_3_1,ppf_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,162,1.d0,ppg_int_ader,pdg_to_dpg_3_1,ppg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,198,1.d0,pph_int_ader,pdh_to_dph_3_1,pph_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.1
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(iang.eq.2) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,10,1.d0,dss_int_ader,rearrdummy,dss_spher_100,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,30,1.d0,dsp_int_ader,pf_to_fp_5_1,dsp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,50,1.d0,dsd_int_ader,df_to_fd_5_1,dsd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,70,1.d0,dsf_int_ader,ff_to_ff_5_1,dsf_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,90,1.d0,dsg_int_ader,gf_to_fg_5_1,dsg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,110,1.d0,dsh_int_ader,hf_to_fh_5_1,dsh_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.1) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,30,1.d0,dps_int_ader,pf_to_fp_3_1,dps_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,90,1.d0,dpp_int_ader,pfp_to_fpp_3_1,dpp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,150,1.d0,dpd_int_ader,pfd_to_fpd_3_1,dpd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,210,1.d0,dpf_int_ader,pff_to_fpf_3_1,dpf_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,270,1.d0,dpg_int_ader,pfg_to_fpg_3_1,dpg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,330,1.d0,dph_int_ader,pfh_to_fph_3_1,dph_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.2) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,50,1.d0,dds_int_ader,df_to_fd_3_1,dds_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,150,1.d0,ddp_int_ader,dfp_to_fdp_3_1,ddp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,250,1.d0,ddd_int_ader,dfd_to_fdd_3_1,ddd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,350,1.d0,ddf_int_ader,dff_to_fdf_3_1,ddf_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,450,1.d0,ddg_int_ader,dfg_to_fdg_3_1,ddg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,550,1.d0,ddh_int_ader,dfh_to_fdh_3_1,ddh_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.2
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(iang.eq.3) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,15,1.d0,fss_int_ader,rearrdummy,fss_spher_100,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,45,1.d0,fsp_int_ader,pg_to_gp_5_1,fsp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,75,1.d0,fsd_int_ader,dg_to_gd_5_1,fsd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,105,1.d0,fsf_int_ader,fg_to_gf_5_1,fsf_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,135,1.d0,fsg_int_ader,gg_to_gg_5_1,fsg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,165,1.d0,fsh_int_ader,hg_to_gh_5_1,fsh_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.1) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,45,1.d0,fps_int_ader,pg_to_gp_3_1,fps_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,135,1.d0,fpp_int_ader,pgp_to_gpp_3_1,fpp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,225,1.d0,fpd_int_ader,pgd_to_gpd_3_1,fpd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,315,1.d0,fpf_int_ader,pgf_to_gpf_3_1,fpf_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,405,1.d0,fpg_int_ader,pgg_to_gpg_3_1,fpg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,495,1.d0,fph_int_ader,pgh_to_gph_3_1,fph_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.2) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,75,1.d0,fds_int_ader,dg_to_gd_3_1,fds_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,225,1.d0,fdp_int_ader,dgp_to_gdp_3_1,fdp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,375,1.d0,fdd_int_ader,dgd_to_gdd_3_1,fdd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,525,1.d0,fdf_int_ader,dgf_to_gdf_3_1,fdf_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,675,1.d0,fdg_int_ader,dgg_to_gdg_3_1,fdg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,825,1.d0,fdh_int_ader,dgh_to_gdh_3_1,fdh_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.3) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,105,1.d0,ffs_int_ader,fg_to_gf_3_1,ffs_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,315,1.d0,ffp_int_ader,fgp_to_gfp_3_1,ffp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,525,1.d0,ffd_int_ader,fgd_to_gfd_3_1,ffd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,735,1.d0,fff_int_ader,fgf_to_gff_3_1,fff_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,945,1.d0,ffg_int_ader,fgg_to_gfg_3_1,ffg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,1155,1.d0,ffh_int_ader,fgh_to_gfh_3_1,ffh_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.3
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(iang.eq.4) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,21,1.d0,gss_int_ader,rearrdummy,gss_spher_100,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,63,1.d0,gsp_int_ader,ph_to_hp_5_1,gsp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,105,1.d0,gsd_int_ader,dh_to_hd_5_1,gsd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,147,1.d0,gsf_int_ader,fh_to_hf_5_1,gsf_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,189,1.d0,gsg_int_ader,gh_to_hg_5_1,gsg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,231,1.d0,gsh_int_ader,hh_to_hh_5_1,gsh_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.1) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,63,1.d0,gps_int_ader,ph_to_hp_3_1,gps_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,189,1.d0,gpp_int_ader,php_to_hpp_3_1,gpp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,315,1.d0,gpd_int_ader,phd_to_hpd_3_1,gpd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,441,1.d0,gpf_int_ader,phf_to_hpf_3_1,gpf_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,567,1.d0,gpg_int_ader,phg_to_hpg_3_1,gpg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,693,1.d0,gph_int_ader,phh_to_hph_3_1,gph_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.2) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,105,1.d0,gds_int_ader,dh_to_hd_3_1,gds_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,315,1.d0,gdp_int_ader,dhp_to_hdp_3_1,gdp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,525,1.d0,gdd_int_ader,dhd_to_hdd_3_1,gdd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,735,1.d0,gdf_int_ader,dhf_to_hdf_3_1,gdf_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,945,1.d0,gdg_int_ader,dhg_to_hdg_3_1,gdg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,1155,1.d0,gdh_int_ader,dhh_to_hdh_3_1,gdh_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.3) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,147,1.d0,gfs_int_ader,fh_to_hf_3_1,gfs_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,441,1.d0,gfp_int_ader,fhp_to_hfp_3_1,gfp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,735,1.d0,gfd_int_ader,fhd_to_hfd_3_1,gfd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,1029,1.d0,gff_int_ader,fhf_to_hff_3_1,gff_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,1323,1.d0,gfg_int_ader,fhg_to_hfg_3_1,gfg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,1617,1.d0,gfh_int_ader,fhh_to_hfh_3_1,gfh_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.4) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,189,1.d0,ggs_int_ader,gh_to_hg_3_1,ggs_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,567,1.d0,ggp_int_ader,ghp_to_hgp_3_1,ggp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,945,1.d0,ggd_int_ader,ghd_to_hgd_3_1,ggd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,1323,1.d0,ggf_int_ader,ghf_to_hgf_3_1,ggf_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,1701,1.d0,ggg_int_ader,ghg_to_hgg_3_1,ggg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,2079,1.d0,ggh_int_ader,ghh_to_hgh_3_1,ggh_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.4
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! i.gt.4
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
endif
|
|
elseif(datoms.eq.jatoms) then
|
|
if(datoms.eq.katoms) then
|
|
if(iang.eq.0) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,3,-1.d0,sss_int_ader,rearrdummy,sss_spher_100,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,9,-1.d0,ssp_int_ader,pp_to_pp_5_1,ssp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,15,-1.d0,ssd_int_ader,dp_to_pd_5_1,ssd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,21,-1.d0,ssf_int_ader,fp_to_pf_5_1,ssf_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,27,-1.d0,ssg_int_ader,gp_to_pg_5_1,ssg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,33,-1.d0,ssh_int_ader,hp_to_ph_5_1,ssh_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.0
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(iang.eq.1) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,6,-1.d0,pss_int_ader,rearrdummy,pss_spher_100,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,18,-1.d0,psp_int_ader,pd_to_dp_5_1,psp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,30,-1.d0,psd_int_ader,dd_to_dd_5_1,psd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,42,-1.d0,psf_int_ader,fd_to_df_5_1,psf_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,54,-1.d0,psg_int_ader,gd_to_dg_5_1,psg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,66,-1.d0,psh_int_ader,hd_to_dh_5_1,psh_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.1) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,18,-1.d0,pps_int_ader,pd_to_dp_3_1,pps_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,54,-1.d0,ppp_int_ader,pdp_to_dpp_3_1,ppp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,90,-1.d0,ppd_int_ader,pdd_to_dpd_3_1,ppd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,126,-1.d0,ppf_int_ader,pdf_to_dpf_3_1,ppf_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,162,-1.d0,ppg_int_ader,pdg_to_dpg_3_1,ppg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,198,-1.d0,pph_int_ader,pdh_to_dph_3_1,pph_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.1
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(iang.eq.2) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,10,-1.d0,dss_int_ader,rearrdummy,dss_spher_100,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,30,-1.d0,dsp_int_ader,pf_to_fp_5_1,dsp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,50,-1.d0,dsd_int_ader,df_to_fd_5_1,dsd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,70,-1.d0,dsf_int_ader,ff_to_ff_5_1,dsf_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,90,-1.d0,dsg_int_ader,gf_to_fg_5_1,dsg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,110,-1.d0,dsh_int_ader,hf_to_fh_5_1,dsh_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.1) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,30,-1.d0,dps_int_ader,pf_to_fp_3_1,dps_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,90,-1.d0,dpp_int_ader,pfp_to_fpp_3_1,dpp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,150,-1.d0,dpd_int_ader,pfd_to_fpd_3_1,dpd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,210,-1.d0,dpf_int_ader,pff_to_fpf_3_1,dpf_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,270,-1.d0,dpg_int_ader,pfg_to_fpg_3_1,dpg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,330,-1.d0,dph_int_ader,pfh_to_fph_3_1,dph_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.2) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,50,-1.d0,dds_int_ader,df_to_fd_3_1,dds_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,150,-1.d0,ddp_int_ader,dfp_to_fdp_3_1,ddp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,250,-1.d0,ddd_int_ader,dfd_to_fdd_3_1,ddd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,350,-1.d0,ddf_int_ader,dff_to_fdf_3_1,ddf_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,450,-1.d0,ddg_int_ader,dfg_to_fdg_3_1,ddg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,550,-1.d0,ddh_int_ader,dfh_to_fdh_3_1,ddh_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.2
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(iang.eq.3) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,15,-1.d0,fss_int_ader,rearrdummy,fss_spher_100,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,45,-1.d0,fsp_int_ader,pg_to_gp_5_1,fsp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,75,-1.d0,fsd_int_ader,dg_to_gd_5_1,fsd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,105,-1.d0,fsf_int_ader,fg_to_gf_5_1,fsf_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,135,-1.d0,fsg_int_ader,gg_to_gg_5_1,fsg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,165,-1.d0,fsh_int_ader,hg_to_gh_5_1,fsh_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.1) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,45,-1.d0,fps_int_ader,pg_to_gp_3_1,fps_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,135,-1.d0,fpp_int_ader,pgp_to_gpp_3_1,fpp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,225,-1.d0,fpd_int_ader,pgd_to_gpd_3_1,fpd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,315,-1.d0,fpf_int_ader,pgf_to_gpf_3_1,fpf_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,405,-1.d0,fpg_int_ader,pgg_to_gpg_3_1,fpg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,495,-1.d0,fph_int_ader,pgh_to_gph_3_1,fph_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.2) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,75,-1.d0,fds_int_ader,dg_to_gd_3_1,fds_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,225,-1.d0,fdp_int_ader,dgp_to_gdp_3_1,fdp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,375,-1.d0,fdd_int_ader,dgd_to_gdd_3_1,fdd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,525,-1.d0,fdf_int_ader,dgf_to_gdf_3_1,fdf_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,675,-1.d0,fdg_int_ader,dgg_to_gdg_3_1,fdg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,825,-1.d0,fdh_int_ader,dgh_to_gdh_3_1,fdh_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.3) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,105,-1.d0,ffs_int_ader,fg_to_gf_3_1,ffs_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,315,-1.d0,ffp_int_ader,fgp_to_gfp_3_1,ffp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,525,-1.d0,ffd_int_ader,fgd_to_gfd_3_1,ffd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,735,-1.d0,fff_int_ader,fgf_to_gff_3_1,fff_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,945,-1.d0,ffg_int_ader,fgg_to_gfg_3_1,ffg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,1155,-1.d0,ffh_int_ader,fgh_to_gfh_3_1,ffh_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.3
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(iang.eq.4) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,21,-1.d0,gss_int_ader,rearrdummy,gss_spher_100,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,63,-1.d0,gsp_int_ader,ph_to_hp_5_1,gsp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,105,-1.d0,gsd_int_ader,dh_to_hd_5_1,gsd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,147,-1.d0,gsf_int_ader,fh_to_hf_5_1,gsf_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,189,-1.d0,gsg_int_ader,gh_to_hg_5_1,gsg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,231,-1.d0,gsh_int_ader,hh_to_hh_5_1,gsh_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.1) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,63,-1.d0,gps_int_ader,ph_to_hp_3_1,gps_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,189,-1.d0,gpp_int_ader,php_to_hpp_3_1,gpp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,315,-1.d0,gpd_int_ader,phd_to_hpd_3_1,gpd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,441,-1.d0,gpf_int_ader,phf_to_hpf_3_1,gpf_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,567,-1.d0,gpg_int_ader,phg_to_hpg_3_1,gpg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,693,-1.d0,gph_int_ader,phh_to_hph_3_1,gph_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.2) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,105,-1.d0,gds_int_ader,dh_to_hd_3_1,gds_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,315,-1.d0,gdp_int_ader,dhp_to_hdp_3_1,gdp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,525,-1.d0,gdd_int_ader,dhd_to_hdd_3_1,gdd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,735,-1.d0,gdf_int_ader,dhf_to_hdf_3_1,gdf_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,945,-1.d0,gdg_int_ader,dhg_to_hdg_3_1,gdg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,1155,-1.d0,gdh_int_ader,dhh_to_hdh_3_1,gdh_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.3) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,147,-1.d0,gfs_int_ader,fh_to_hf_3_1,gfs_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,441,-1.d0,gfp_int_ader,fhp_to_hfp_3_1,gfp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,735,-1.d0,gfd_int_ader,fhd_to_hfd_3_1,gfd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,1029,-1.d0,gff_int_ader,fhf_to_hff_3_1,gff_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,1323,-1.d0,gfg_int_ader,fhg_to_hfg_3_1,gfg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,1617,-1.d0,gfh_int_ader,fhh_to_hfh_3_1,gfh_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.4) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,189,-1.d0,ggs_int_ader,gh_to_hg_3_1,ggs_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,567,-1.d0,ggp_int_ader,ghp_to_hgp_3_1,ggp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,945,-1.d0,ggd_int_ader,ghd_to_hgd_3_1,ggd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,1323,-1.d0,ggf_int_ader,ghf_to_hgf_3_1,ggf_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,1701,-1.d0,ggg_int_ader,ghg_to_hgg_3_1,ggg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,2079,-1.d0,ggh_int_ader,ghh_to_hgh_3_1,ggh_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.4
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! i.gt.4
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! datoms only eq. to jatoms
|
|
if(iang.eq.0) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_ab_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,3,1.d0,sss_int_ader,rearrdummy,sss_spher_010,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_ab_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,9,1.d0,ssp_int_ader,pp_to_pp_5_1,ssp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_ab_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,15,1.d0,ssd_int_ader,dp_to_pd_5_1,ssd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_ab_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,21,1.d0,ssf_int_ader,fp_to_pf_5_1,ssf_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_ab_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,27,1.d0,ssg_int_ader,gp_to_pg_5_1,ssg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_ab_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,33,1.d0,ssh_int_ader,hp_to_ph_5_1,ssh_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.0
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(iang.eq.1) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,9,1.d0,pss_int_bder,rearrdummy,pss_spher_010,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,27,1.d0,psp_int_bder,rearrdummy,psp_spher_010,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,45,1.d0,psd_int_bder,rearrdummy,psd_spher_010,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,63,1.d0,psf_int_bder,rearrdummy,psf_spher_010,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,81,1.d0,psg_int_bder,rearrdummy,psg_spher_010,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,99,1.d0,psh_int_bder,rearrdummy,psh_spher_010,.false.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.1) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_ab_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,18,1.d0,pps_int_ader,pd_to_dp_3_1,pps_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_ab_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,54,1.d0,ppp_int_ader,pdp_to_dpp_3_1,ppp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_ab_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,90,1.d0,ppd_int_ader,pdd_to_dpd_3_1,ppd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_ab_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,126,1.d0,ppf_int_ader,pdf_to_dpf_3_1,ppf_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_ab_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,162,1.d0,ppg_int_ader,pdg_to_dpg_3_1,ppg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_ab_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,198,1.d0,pph_int_ader,pdh_to_dph_3_1,pph_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.1
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(iang.eq.2) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,15,1.d0,dss_int_bder,dp_to_pd_1_3,dss_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,45,1.d0,dsp_int_bder,dpp_to_pdp_1_3,dsp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,75,1.d0,dsd_int_bder,dpd_to_pdd_1_3,dsd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,105,1.d0,dsf_int_bder,dpf_to_pdf_1_3,dsf_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,135,1.d0,dsg_int_bder,dpg_to_pdg_1_3,dsg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,165,1.d0,dsh_int_bder,dph_to_pdh_1_3,dsh_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.1) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,30,1.d0,dps_int_bder,dd_to_dd_1_3,dps_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,90,1.d0,dpp_int_bder,ddp_to_ddp_1_3,dpp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,150,1.d0,dpd_int_bder,ddd_to_ddd_1_3,dpd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,210,1.d0,dpf_int_bder,ddf_to_ddf_1_3,dpf_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,270,1.d0,dpg_int_bder,ddg_to_ddg_1_3,dpg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,330,1.d0,dph_int_bder,ddh_to_ddh_1_3,dph_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.2) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,50,1.d0,dds_int_bder,df_to_fd_1_3,dds_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,150,1.d0,ddp_int_bder,dfp_to_fdp_1_3,ddp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,250,1.d0,ddd_int_bder,dfd_to_fdd_1_3,ddd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,350,1.d0,ddf_int_bder,dff_to_fdf_1_3,ddf_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,450,1.d0,ddg_int_bder,dfg_to_fdg_1_3,ddg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,550,1.d0,ddh_int_bder,dfh_to_fdh_1_3,ddh_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.2
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(iang.eq.3) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,21,1.d0,fss_int_bder,fp_to_pf_1_3,fss_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,63,1.d0,fsp_int_bder,fpp_to_pfp_1_3,fsp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,105,1.d0,fsd_int_bder,fpd_to_pfd_1_3,fsd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,147,1.d0,fsf_int_bder,fpf_to_pff_1_3,fsf_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,189,1.d0,fsg_int_bder,fpg_to_pfg_1_3,fsg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,231,1.d0,fsh_int_bder,fph_to_pfh_1_3,fsh_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.1) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,42,1.d0,fps_int_bder,fd_to_df_1_3,fps_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,126,1.d0,fpp_int_bder,fdp_to_dfp_1_3,fpp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,210,1.d0,fpd_int_bder,fdd_to_dfd_1_3,fpd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,294,1.d0,fpf_int_bder,fdf_to_dff_1_3,fpf_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,378,1.d0,fpg_int_bder,fdg_to_dfg_1_3,fpg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,462,1.d0,fph_int_bder,fdh_to_dfh_1_3,fph_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.2) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,70,1.d0,fds_int_bder,ff_to_ff_1_3,fds_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,210,1.d0,fdp_int_bder,ffp_to_ffp_1_3,fdp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,350,1.d0,fdd_int_bder,ffd_to_ffd_1_3,fdd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,490,1.d0,fdf_int_bder,fff_to_fff_1_3,fdf_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,630,1.d0,fdg_int_bder,ffg_to_ffg_1_3,fdg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,770,1.d0,fdh_int_bder,ffh_to_ffh_1_3,fdh_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.3) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,105,1.d0,ffs_int_bder,fg_to_gf_1_3,ffs_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,315,1.d0,ffp_int_bder,fgp_to_gfp_1_3,ffp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,525,1.d0,ffd_int_bder,fgd_to_gfd_1_3,ffd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,735,1.d0,fff_int_bder,fgf_to_gff_1_3,fff_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,945,1.d0,ffg_int_bder,fgg_to_gfg_1_3,ffg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,1155,1.d0,ffh_int_bder,fgh_to_gfh_1_3,ffh_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.3
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(iang.eq.4) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,27,1.d0,gss_int_bder,gp_to_pg_1_3,gss_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,81,1.d0,gsp_int_bder,gpp_to_pgp_1_3,gsp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,135,1.d0,gsd_int_bder,gpd_to_pgd_1_3,gsd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,189,1.d0,gsf_int_bder,gpf_to_pgf_1_3,gsf_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,243,1.d0,gsg_int_bder,gpg_to_pgg_1_3,gsg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,297,1.d0,gsh_int_bder,gph_to_pgh_1_3,gsh_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.1) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,54,1.d0,gps_int_bder,gd_to_dg_1_3,gps_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,162,1.d0,gpp_int_bder,gdp_to_dgp_1_3,gpp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,270,1.d0,gpd_int_bder,gdd_to_dgd_1_3,gpd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,378,1.d0,gpf_int_bder,gdf_to_dgf_1_3,gpf_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,486,1.d0,gpg_int_bder,gdg_to_dgg_1_3,gpg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,594,1.d0,gph_int_bder,gdh_to_dgh_1_3,gph_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.2) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,90,1.d0,gds_int_bder,gf_to_fg_1_3,gds_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,270,1.d0,gdp_int_bder,gfp_to_fgp_1_3,gdp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,450,1.d0,gdd_int_bder,gfd_to_fgd_1_3,gdd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,630,1.d0,gdf_int_bder,gff_to_fgf_1_3,gdf_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,810,1.d0,gdg_int_bder,gfg_to_fgg_1_3,gdg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,990,1.d0,gdh_int_bder,gfh_to_fgh_1_3,gdh_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.3) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,135,1.d0,gfs_int_bder,gg_to_gg_1_3,gfs_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,405,1.d0,gfp_int_bder,ggp_to_ggp_1_3,gfp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,675,1.d0,gfd_int_bder,ggd_to_ggd_1_3,gfd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,945,1.d0,gff_int_bder,ggf_to_ggf_1_3,gff_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,1215,1.d0,gfg_int_bder,ggg_to_ggg_1_3,gfg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,1485,1.d0,gfh_int_bder,ggh_to_ggh_1_3,gfh_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.4) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,189,1.d0,ggs_int_bder,gh_to_hg_1_3,ggs_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,567,1.d0,ggp_int_bder,ghp_to_hgp_1_3,ggp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,945,1.d0,ggd_int_bder,ghd_to_hgd_1_3,ggd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,1323,1.d0,ggf_int_bder,ghf_to_hgf_1_3,ggf_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,1701,1.d0,ggg_int_bder,ghg_to_hgg_1_3,ggg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,2079,1.d0,ggh_int_bder,ghh_to_hgh_1_3,ggh_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.4
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! i.gt.4
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
endif
|
|
elseif(datoms.eq.katoms) then ! datoms only eq. to katoms
|
|
if(iang.eq.0) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,3,1.d0,sss_int_cder,rearrdummy,sss_spher_001,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,6,1.d0,ssp_int_cder,rearrdummy,ssp_spher_001,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,10,1.d0,ssd_int_cder,rearrdummy,ssd_spher_001,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,15,1.d0,ssf_int_cder,rearrdummy,ssf_spher_001,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,21,1.d0,ssg_int_cder,rearrdummy,ssg_spher_001,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,28,1.d0,ssh_int_cder,rearrdummy,ssh_spher_001,.false.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.0
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(iang.eq.1) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,9,1.d0,pss_int_cder,rearrdummy,pss_spher_001,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,18,1.d0,psp_int_cder,rearrdummy,psp_spher_001,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,30,1.d0,psd_int_cder,rearrdummy,psd_spher_001,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,45,1.d0,psf_int_cder,rearrdummy,psf_spher_001,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,63,1.d0,psg_int_cder,rearrdummy,psg_spher_001,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,84,1.d0,psh_int_cder,rearrdummy,psh_spher_001,.false.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.1) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,27,1.d0,pps_int_cder,ppp_to_ppp_3_5,pps_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,54,1.d0,ppp_int_cder,ppd_to_dpp_3_5,ppp_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,90,1.d0,ppd_int_cder,ppf_to_fpp_3_5,ppd_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,135,1.d0,ppf_int_cder,ppg_to_gpp_3_5,ppf_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,189,1.d0,ppg_int_cder,pph_to_hpp_3_5,ppg_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,252,1.d0,pph_int_cder,ppi_to_ipp_3_5,pph_spher_001,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.1
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(iang.eq.2) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,15,1.d0,dss_int_cder,dp_to_pd_2_5,dss_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,30,1.d0,dsp_int_cder,dd_to_dd_2_5,dsp_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,50,1.d0,dsd_int_cder,df_to_fd_2_5,dsd_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,75,1.d0,dsf_int_cder,dg_to_gd_2_5,dsf_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,105,1.d0,dsg_int_cder,dh_to_hd_2_5,dsg_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,140,1.d0,dsh_int_cder,di_to_id_2_5,dsh_spher_001,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.1) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,45,1.d0,dps_int_cder,dpp_to_pdp_1_5,dps_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,90,1.d0,dpp_int_cder,dpd_to_ddp_1_5,dpp_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,150,1.d0,dpd_int_cder,dpf_to_fdp_1_5,dpd_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,225,1.d0,dpf_int_cder,dpg_to_gdp_1_5,dpf_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,315,1.d0,dpg_int_cder,dph_to_hdp_1_5,dpg_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,420,1.d0,dph_int_cder,dpi_to_idp_1_5,dph_spher_001,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.2) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,75,1.d0,dds_int_cder,ddp_to_pdd_1_5,dds_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,150,1.d0,ddp_int_cder,ddd_to_ddd_1_5,ddp_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,250,1.d0,ddd_int_cder,ddf_to_fdd_1_5,ddd_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,375,1.d0,ddf_int_cder,ddg_to_gdd_1_5,ddf_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,525,1.d0,ddg_int_cder,ddh_to_hdd_1_5,ddg_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,700,1.d0,ddh_int_cder,ddi_to_idd_1_5,ddh_spher_001,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.2
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(iang.eq.3) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,21,1.d0,fss_int_cder,fp_to_pf_2_5,fss_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,42,1.d0,fsp_int_cder,fd_to_df_2_5,fsp_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,70,1.d0,fsd_int_cder,ff_to_ff_2_5,fsd_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,105,1.d0,fsf_int_cder,fg_to_gf_2_5,fsf_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,147,1.d0,fsg_int_cder,fh_to_hf_2_5,fsg_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,196,1.d0,fsh_int_cder,fi_to_if_2_5,fsh_spher_001,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.1) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,63,1.d0,fps_int_cder,fpp_to_pfp_1_5,fps_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,126,1.d0,fpp_int_cder,fpd_to_dfp_1_5,fpp_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,210,1.d0,fpd_int_cder,fpf_to_ffp_1_5,fpd_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,315,1.d0,fpf_int_cder,fpg_to_gfp_1_5,fpf_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,441,1.d0,fpg_int_cder,fph_to_hfp_1_5,fpg_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,588,1.d0,fph_int_cder,fpi_to_ifp_1_5,fph_spher_001,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.2) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,105,1.d0,fds_int_cder,fdp_to_pfd_1_5,fds_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,210,1.d0,fdp_int_cder,fdd_to_dfd_1_5,fdp_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,350,1.d0,fdd_int_cder,fdf_to_ffd_1_5,fdd_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,525,1.d0,fdf_int_cder,fdg_to_gfd_1_5,fdf_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,735,1.d0,fdg_int_cder,fdh_to_hfd_1_5,fdg_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,980,1.d0,fdh_int_cder,fdi_to_ifd_1_5,fdh_spher_001,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.3) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,147,1.d0,ffs_int_cder,ffp_to_pff_1_5,ffs_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,294,1.d0,ffp_int_cder,ffd_to_dff_1_5,ffp_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,490,1.d0,ffd_int_cder,fff_to_fff_1_5,ffd_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,735,1.d0,fff_int_cder,ffg_to_gff_1_5,fff_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,1029,1.d0,ffg_int_cder,ffh_to_hff_1_5,ffg_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,1372,1.d0,ffh_int_cder,ffi_to_iff_1_5,ffh_spher_001,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.3
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(iang.eq.4) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,27,1.d0,gss_int_cder,gp_to_pg_2_5,gss_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,54,1.d0,gsp_int_cder,gd_to_dg_2_5,gsp_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,90,1.d0,gsd_int_cder,gf_to_fg_2_5,gsd_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,135,1.d0,gsf_int_cder,gg_to_gg_2_5,gsf_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,189,1.d0,gsg_int_cder,gh_to_hg_2_5,gsg_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,252,1.d0,gsh_int_cder,gi_to_ig_2_5,gsh_spher_001,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.1) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,81,1.d0,gps_int_cder,gpp_to_pgp_1_5,gps_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,162,1.d0,gpp_int_cder,gpd_to_dgp_1_5,gpp_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,270,1.d0,gpd_int_cder,gpf_to_fgp_1_5,gpd_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,405,1.d0,gpf_int_cder,gpg_to_ggp_1_5,gpf_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,567,1.d0,gpg_int_cder,gph_to_hgp_1_5,gpg_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,756,1.d0,gph_int_cder,gpi_to_igp_1_5,gph_spher_001,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.2) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,135,1.d0,gds_int_cder,gdp_to_pgd_1_5,gds_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,270,1.d0,gdp_int_cder,gdd_to_dgd_1_5,gdp_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,450,1.d0,gdd_int_cder,gdf_to_fgd_1_5,gdd_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,675,1.d0,gdf_int_cder,gdg_to_ggd_1_5,gdf_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,945,1.d0,gdg_int_cder,gdh_to_hgd_1_5,gdg_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,1260,1.d0,gdh_int_cder,gdi_to_igd_1_5,gdh_spher_001,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.3) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,189,1.d0,gfs_int_cder,gfp_to_pgf_1_5,gfs_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,378,1.d0,gfp_int_cder,gfd_to_dgf_1_5,gfp_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,630,1.d0,gfd_int_cder,gff_to_fgf_1_5,gfd_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,945,1.d0,gff_int_cder,gfg_to_ggf_1_5,gff_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,1323,1.d0,gfg_int_cder,gfh_to_hgf_1_5,gfg_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,1764,1.d0,gfh_int_cder,gfi_to_igf_1_5,gfh_spher_001,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.4) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,243,1.d0,ggs_int_cder,ggp_to_pgg_1_5,ggs_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,486,1.d0,ggp_int_cder,ggd_to_dgg_1_5,ggp_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,810,1.d0,ggd_int_cder,ggf_to_fgg_1_5,ggd_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,1215,1.d0,ggf_int_cder,ggg_to_ggg_1_5,ggf_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,1701,1.d0,ggg_int_cder,ggh_to_hgg_1_5,ggg_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_kc(
|
|
#include "dfvariables_der_kc.f"
|
|
$,2268,1.d0,ggh_int_cder,ggi_to_igg_1_5,ggh_spher_001,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.4
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! i.gt.4
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
endif
|
|
else ! contracted DF basis
|
|
if(datoms.eq.iatoms) then
|
|
if(datoms.eq.jatoms) then
|
|
if(iang.eq.0) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,3,-1.d0,sss_int_cder,rearrdummy,sss_spher_001,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,6,-1.d0,ssp_int_cder,rearrdummy,ssp_spher_001,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,10,-1.d0,ssd_int_cder,rearrdummy,ssd_spher_001,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,15,-1.d0,ssf_int_cder,rearrdummy,ssf_spher_001,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,21,-1.d0,ssg_int_cder,rearrdummy,ssg_spher_001,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,28,-1.d0,ssh_int_cder,rearrdummy,ssh_spher_001,.false.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.0
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(iang.eq.1) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,9,-1.d0,pss_int_cder,rearrdummy,pss_spher_001,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,18,-1.d0,psp_int_cder,rearrdummy,psp_spher_001,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,30,-1.d0,psd_int_cder,rearrdummy,psd_spher_001,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,45,-1.d0,psf_int_cder,rearrdummy,psf_spher_001,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,63,-1.d0,psg_int_cder,rearrdummy,psg_spher_001,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,84,-1.d0,psh_int_cder,rearrdummy,psh_spher_001,.false.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.1) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,27,-1.d0,pps_int_cder,ppp_to_ppp_3_5,pps_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,54,-1.d0,ppp_int_cder,ppd_to_dpp_3_5,ppp_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,90,-1.d0,ppd_int_cder,ppf_to_fpp_3_5,ppd_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,135,-1.d0,ppf_int_cder,ppg_to_gpp_3_5,ppf_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,189,-1.d0,ppg_int_cder,pph_to_hpp_3_5,ppg_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,252,-1.d0,pph_int_cder,ppi_to_ipp_3_5,pph_spher_001,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.1
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(iang.eq.2) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,15,-1.d0,dss_int_cder,dp_to_pd_2_5,dss_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,30,-1.d0,dsp_int_cder,dd_to_dd_2_5,dsp_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,50,-1.d0,dsd_int_cder,df_to_fd_2_5,dsd_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,75,-1.d0,dsf_int_cder,dg_to_gd_2_5,dsf_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,105,-1.d0,dsg_int_cder,dh_to_hd_2_5,dsg_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,140,-1.d0,dsh_int_cder,di_to_id_2_5,dsh_spher_001,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.1) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,45,-1.d0,dps_int_cder,dpp_to_pdp_1_5,dps_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,90,-1.d0,dpp_int_cder,dpd_to_ddp_1_5,dpp_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,150,-1.d0,dpd_int_cder,dpf_to_fdp_1_5,dpd_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,225,-1.d0,dpf_int_cder,dpg_to_gdp_1_5,dpf_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,315,-1.d0,dpg_int_cder,dph_to_hdp_1_5,dpg_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,420,-1.d0,dph_int_cder,dpi_to_idp_1_5,dph_spher_001,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.2) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,75,-1.d0,dds_int_cder,ddp_to_pdd_1_5,dds_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,150,-1.d0,ddp_int_cder,ddd_to_ddd_1_5,ddp_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,250,-1.d0,ddd_int_cder,ddf_to_fdd_1_5,ddd_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,375,-1.d0,ddf_int_cder,ddg_to_gdd_1_5,ddf_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,525,-1.d0,ddg_int_cder,ddh_to_hdd_1_5,ddg_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,700,-1.d0,ddh_int_cder,ddi_to_idd_1_5,ddh_spher_001,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.2
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(iang.eq.3) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,21,-1.d0,fss_int_cder,fp_to_pf_2_5,fss_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,42,-1.d0,fsp_int_cder,fd_to_df_2_5,fsp_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,70,-1.d0,fsd_int_cder,ff_to_ff_2_5,fsd_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,105,-1.d0,fsf_int_cder,fg_to_gf_2_5,fsf_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,147,-1.d0,fsg_int_cder,fh_to_hf_2_5,fsg_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,196,-1.d0,fsh_int_cder,fi_to_if_2_5,fsh_spher_001,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.1) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,63,-1.d0,fps_int_cder,fpp_to_pfp_1_5,fps_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,126,-1.d0,fpp_int_cder,fpd_to_dfp_1_5,fpp_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,210,-1.d0,fpd_int_cder,fpf_to_ffp_1_5,fpd_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,315,-1.d0,fpf_int_cder,fpg_to_gfp_1_5,fpf_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,441,-1.d0,fpg_int_cder,fph_to_hfp_1_5,fpg_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,588,-1.d0,fph_int_cder,fpi_to_ifp_1_5,fph_spher_001,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.2) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,105,-1.d0,fds_int_cder,fdp_to_pfd_1_5,fds_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,210,-1.d0,fdp_int_cder,fdd_to_dfd_1_5,fdp_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,350,-1.d0,fdd_int_cder,fdf_to_ffd_1_5,fdd_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,525,-1.d0,fdf_int_cder,fdg_to_gfd_1_5,fdf_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,735,-1.d0,fdg_int_cder,fdh_to_hfd_1_5,fdg_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,980,-1.d0,fdh_int_cder,fdi_to_ifd_1_5,fdh_spher_001,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.3) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,147,-1.d0,ffs_int_cder,ffp_to_pff_1_5,ffs_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,294,-1.d0,ffp_int_cder,ffd_to_dff_1_5,ffp_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,490,-1.d0,ffd_int_cder,fff_to_fff_1_5,ffd_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,735,-1.d0,fff_int_cder,ffg_to_gff_1_5,fff_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,1029,-1.d0,ffg_int_cder,ffh_to_hff_1_5,ffg_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,1372,-1.d0,ffh_int_cder,ffi_to_iff_1_5,ffh_spher_001,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.3
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(iang.eq.4) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,27,-1.d0,gss_int_cder,gp_to_pg_2_5,gss_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,54,-1.d0,gsp_int_cder,gd_to_dg_2_5,gsp_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,90,-1.d0,gsd_int_cder,gf_to_fg_2_5,gsd_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,135,-1.d0,gsf_int_cder,gg_to_gg_2_5,gsf_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,189,-1.d0,gsg_int_cder,gh_to_hg_2_5,gsg_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,252,-1.d0,gsh_int_cder,gi_to_ig_2_5,gsh_spher_001,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.1) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,81,-1.d0,gps_int_cder,gpp_to_pgp_1_5,gps_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,162,-1.d0,gpp_int_cder,gpd_to_dgp_1_5,gpp_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,270,-1.d0,gpd_int_cder,gpf_to_fgp_1_5,gpd_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,405,-1.d0,gpf_int_cder,gpg_to_ggp_1_5,gpf_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,567,-1.d0,gpg_int_cder,gph_to_hgp_1_5,gpg_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,756,-1.d0,gph_int_cder,gpi_to_igp_1_5,gph_spher_001,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.2) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,135,-1.d0,gds_int_cder,gdp_to_pgd_1_5,gds_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,270,-1.d0,gdp_int_cder,gdd_to_dgd_1_5,gdp_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,450,-1.d0,gdd_int_cder,gdf_to_fgd_1_5,gdd_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,675,-1.d0,gdf_int_cder,gdg_to_ggd_1_5,gdf_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,945,-1.d0,gdg_int_cder,gdh_to_hgd_1_5,gdg_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,1260,-1.d0,gdh_int_cder,gdi_to_igd_1_5,gdh_spher_001,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.3) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,189,-1.d0,gfs_int_cder,gfp_to_pgf_1_5,gfs_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,378,-1.d0,gfp_int_cder,gfd_to_dgf_1_5,gfp_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,630,-1.d0,gfd_int_cder,gff_to_fgf_1_5,gfd_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,945,-1.d0,gff_int_cder,gfg_to_ggf_1_5,gff_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,1323,-1.d0,gfg_int_cder,gfh_to_hgf_1_5,gfg_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,1764,-1.d0,gfh_int_cder,gfi_to_igf_1_5,gfh_spher_001,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.4) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,243,-1.d0,ggs_int_cder,ggp_to_pgg_1_5,ggs_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,486,-1.d0,ggp_int_cder,ggd_to_dgg_1_5,ggp_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,810,-1.d0,ggd_int_cder,ggf_to_fgg_1_5,ggd_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,1215,-1.d0,ggf_int_cder,ggg_to_ggg_1_5,ggf_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,1701,-1.d0,ggg_int_cder,ggh_to_hgg_1_5,ggg_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,2268,-1.d0,ggh_int_cder,ggi_to_igg_1_5,ggh_spher_001,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.4
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! i.gt.4
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(datoms.eq.katoms) then
|
|
if(iang.eq.0) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_ab(
|
|
#include "dfvariables_der.f"
|
|
$,3,-1.d0,sss_int_ader,rearrdummy,sss_spher_010,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_ab(
|
|
#include "dfvariables_der.f"
|
|
$,9,-1.d0,ssp_int_ader,pp_to_pp_5_1,ssp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_ab(
|
|
#include "dfvariables_der.f"
|
|
$,15,-1.d0,ssd_int_ader,dp_to_pd_5_1,ssd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_ab(
|
|
#include "dfvariables_der.f"
|
|
$,21,-1.d0,ssf_int_ader,fp_to_pf_5_1,ssf_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_ab(
|
|
#include "dfvariables_der.f"
|
|
$,27,-1.d0,ssg_int_ader,gp_to_pg_5_1,ssg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_ab(
|
|
#include "dfvariables_der.f"
|
|
$,33,-1.d0,ssh_int_ader,hp_to_ph_5_1,ssh_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.0
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(iang.eq.1) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,9,-1.d0,pss_int_bder,rearrdummy,pss_spher_010,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,27,-1.d0,psp_int_bder,rearrdummy,psp_spher_010,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,45,-1.d0,psd_int_bder,rearrdummy,psd_spher_010,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,63,-1.d0,psf_int_bder,rearrdummy,psf_spher_010,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,81,-1.d0,psg_int_bder,rearrdummy,psg_spher_010,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,99,-1.d0,psh_int_bder,rearrdummy,psh_spher_010,.false.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.1) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_ab(
|
|
#include "dfvariables_der.f"
|
|
$,18,-1.d0,pps_int_ader,pd_to_dp_3_1,pps_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_ab(
|
|
#include "dfvariables_der.f"
|
|
$,54,-1.d0,ppp_int_ader,pdp_to_dpp_3_1,ppp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_ab(
|
|
#include "dfvariables_der.f"
|
|
$,90,-1.d0,ppd_int_ader,pdd_to_dpd_3_1,ppd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_ab(
|
|
#include "dfvariables_der.f"
|
|
$,126,-1.d0,ppf_int_ader,pdf_to_dpf_3_1,ppf_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_ab(
|
|
#include "dfvariables_der.f"
|
|
$,162,-1.d0,ppg_int_ader,pdg_to_dpg_3_1,ppg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_ab(
|
|
#include "dfvariables_der.f"
|
|
$,198,-1.d0,pph_int_ader,pdh_to_dph_3_1,pph_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.1
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(iang.eq.2) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,15,-1.d0,dss_int_bder,dp_to_pd_1_3,dss_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,45,-1.d0,dsp_int_bder,dpp_to_pdp_1_3,dsp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,75,-1.d0,dsd_int_bder,dpd_to_pdd_1_3,dsd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,105,-1.d0,dsf_int_bder,dpf_to_pdf_1_3,dsf_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,135,-1.d0,dsg_int_bder,dpg_to_pdg_1_3,dsg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,165,-1.d0,dsh_int_bder,dph_to_pdh_1_3,dsh_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.1) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,30,-1.d0,dps_int_bder,dd_to_dd_1_3,dps_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,90,-1.d0,dpp_int_bder,ddp_to_ddp_1_3,dpp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,150,-1.d0,dpd_int_bder,ddd_to_ddd_1_3,dpd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,210,-1.d0,dpf_int_bder,ddf_to_ddf_1_3,dpf_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,270,-1.d0,dpg_int_bder,ddg_to_ddg_1_3,dpg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,330,-1.d0,dph_int_bder,ddh_to_ddh_1_3,dph_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.2) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,50,-1.d0,dds_int_bder,df_to_fd_1_3,dds_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,150,-1.d0,ddp_int_bder,dfp_to_fdp_1_3,ddp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,250,-1.d0,ddd_int_bder,dfd_to_fdd_1_3,ddd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,350,-1.d0,ddf_int_bder,dff_to_fdf_1_3,ddf_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,450,-1.d0,ddg_int_bder,dfg_to_fdg_1_3,ddg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,550,-1.d0,ddh_int_bder,dfh_to_fdh_1_3,ddh_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.2
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(iang.eq.3) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,21,-1.d0,fss_int_bder,fp_to_pf_1_3,fss_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,63,-1.d0,fsp_int_bder,fpp_to_pfp_1_3,fsp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,105,-1.d0,fsd_int_bder,fpd_to_pfd_1_3,fsd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,147,-1.d0,fsf_int_bder,fpf_to_pff_1_3,fsf_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,189,-1.d0,fsg_int_bder,fpg_to_pfg_1_3,fsg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,231,-1.d0,fsh_int_bder,fph_to_pfh_1_3,fsh_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.1) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,42,-1.d0,fps_int_bder,fd_to_df_1_3,fps_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,126,-1.d0,fpp_int_bder,fdp_to_dfp_1_3,fpp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,210,-1.d0,fpd_int_bder,fdd_to_dfd_1_3,fpd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,294,-1.d0,fpf_int_bder,fdf_to_dff_1_3,fpf_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,378,-1.d0,fpg_int_bder,fdg_to_dfg_1_3,fpg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,462,-1.d0,fph_int_bder,fdh_to_dfh_1_3,fph_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.2) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,70,-1.d0,fds_int_bder,ff_to_ff_1_3,fds_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,210,-1.d0,fdp_int_bder,ffp_to_ffp_1_3,fdp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,350,-1.d0,fdd_int_bder,ffd_to_ffd_1_3,fdd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,490,-1.d0,fdf_int_bder,fff_to_fff_1_3,fdf_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,630,-1.d0,fdg_int_bder,ffg_to_ffg_1_3,fdg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,770,-1.d0,fdh_int_bder,ffh_to_ffh_1_3,fdh_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.3) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,105,-1.d0,ffs_int_bder,fg_to_gf_1_3,ffs_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,315,-1.d0,ffp_int_bder,fgp_to_gfp_1_3,ffp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,525,-1.d0,ffd_int_bder,fgd_to_gfd_1_3,ffd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,735,-1.d0,fff_int_bder,fgf_to_gff_1_3,fff_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,945,-1.d0,ffg_int_bder,fgg_to_gfg_1_3,ffg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,1155,-1.d0,ffh_int_bder,fgh_to_gfh_1_3,ffh_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.3
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(iang.eq.4) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,27,-1.d0,gss_int_bder,gp_to_pg_1_3,gss_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,81,-1.d0,gsp_int_bder,gpp_to_pgp_1_3,gsp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,135,-1.d0,gsd_int_bder,gpd_to_pgd_1_3,gsd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,189,-1.d0,gsf_int_bder,gpf_to_pgf_1_3,gsf_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,243,-1.d0,gsg_int_bder,gpg_to_pgg_1_3,gsg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,297,-1.d0,gsh_int_bder,gph_to_pgh_1_3,gsh_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.1) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,54,-1.d0,gps_int_bder,gd_to_dg_1_3,gps_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,162,-1.d0,gpp_int_bder,gdp_to_dgp_1_3,gpp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,270,-1.d0,gpd_int_bder,gdd_to_dgd_1_3,gpd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,378,-1.d0,gpf_int_bder,gdf_to_dgf_1_3,gpf_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,486,-1.d0,gpg_int_bder,gdg_to_dgg_1_3,gpg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,594,-1.d0,gph_int_bder,gdh_to_dgh_1_3,gph_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.2) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,90,-1.d0,gds_int_bder,gf_to_fg_1_3,gds_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,270,-1.d0,gdp_int_bder,gfp_to_fgp_1_3,gdp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,450,-1.d0,gdd_int_bder,gfd_to_fgd_1_3,gdd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,630,-1.d0,gdf_int_bder,gff_to_fgf_1_3,gdf_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,810,-1.d0,gdg_int_bder,gfg_to_fgg_1_3,gdg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,990,-1.d0,gdh_int_bder,gfh_to_fgh_1_3,gdh_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.3) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,135,-1.d0,gfs_int_bder,gg_to_gg_1_3,gfs_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,405,-1.d0,gfp_int_bder,ggp_to_ggp_1_3,gfp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,675,-1.d0,gfd_int_bder,ggd_to_ggd_1_3,gfd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,945,-1.d0,gff_int_bder,ggf_to_ggf_1_3,gff_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,1215,-1.d0,gfg_int_bder,ggg_to_ggg_1_3,gfg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,1485,-1.d0,gfh_int_bder,ggh_to_ggh_1_3,gfh_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.4) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,189,-1.d0,ggs_int_bder,gh_to_hg_1_3,ggs_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,567,-1.d0,ggp_int_bder,ghp_to_hgp_1_3,ggp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,945,-1.d0,ggd_int_bder,ghd_to_hgd_1_3,ggd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,1323,-1.d0,ggf_int_bder,ghf_to_hgf_1_3,ggf_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,1701,-1.d0,ggg_int_bder,ghg_to_hgg_1_3,ggg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,2079,-1.d0,ggh_int_bder,ghh_to_hgh_1_3,ggh_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.4
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! i.gt.4
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! datoms only eq. to iatoms
|
|
if(iang.eq.0) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,3,1.d0,sss_int_ader,rearrdummy,sss_spher_100,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,9,1.d0,ssp_int_ader,pp_to_pp_5_1,ssp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,15,1.d0,ssd_int_ader,dp_to_pd_5_1,ssd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,21,1.d0,ssf_int_ader,fp_to_pf_5_1,ssf_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,27,1.d0,ssg_int_ader,gp_to_pg_5_1,ssg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,33,1.d0,ssh_int_ader,hp_to_ph_5_1,ssh_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.0
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(iang.eq.1) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,6,1.d0,pss_int_ader,rearrdummy,pss_spher_100,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,18,1.d0,psp_int_ader,pd_to_dp_5_1,psp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,30,1.d0,psd_int_ader,dd_to_dd_5_1,psd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,42,1.d0,psf_int_ader,fd_to_df_5_1,psf_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,54,1.d0,psg_int_ader,gd_to_dg_5_1,psg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,66,1.d0,psh_int_ader,hd_to_dh_5_1,psh_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.1) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,18,1.d0,pps_int_ader,pd_to_dp_3_1,pps_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,54,1.d0,ppp_int_ader,pdp_to_dpp_3_1,ppp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,90,1.d0,ppd_int_ader,pdd_to_dpd_3_1,ppd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,126,1.d0,ppf_int_ader,pdf_to_dpf_3_1,ppf_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,162,1.d0,ppg_int_ader,pdg_to_dpg_3_1,ppg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,198,1.d0,pph_int_ader,pdh_to_dph_3_1,pph_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.1
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(iang.eq.2) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,10,1.d0,dss_int_ader,rearrdummy,dss_spher_100,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,30,1.d0,dsp_int_ader,pf_to_fp_5_1,dsp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,50,1.d0,dsd_int_ader,df_to_fd_5_1,dsd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,70,1.d0,dsf_int_ader,ff_to_ff_5_1,dsf_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,90,1.d0,dsg_int_ader,gf_to_fg_5_1,dsg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,110,1.d0,dsh_int_ader,hf_to_fh_5_1,dsh_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.1) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,30,1.d0,dps_int_ader,pf_to_fp_3_1,dps_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,90,1.d0,dpp_int_ader,pfp_to_fpp_3_1,dpp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,150,1.d0,dpd_int_ader,pfd_to_fpd_3_1,dpd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,210,1.d0,dpf_int_ader,pff_to_fpf_3_1,dpf_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,270,1.d0,dpg_int_ader,pfg_to_fpg_3_1,dpg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,330,1.d0,dph_int_ader,pfh_to_fph_3_1,dph_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.2) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,50,1.d0,dds_int_ader,df_to_fd_3_1,dds_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,150,1.d0,ddp_int_ader,dfp_to_fdp_3_1,ddp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,250,1.d0,ddd_int_ader,dfd_to_fdd_3_1,ddd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,350,1.d0,ddf_int_ader,dff_to_fdf_3_1,ddf_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,450,1.d0,ddg_int_ader,dfg_to_fdg_3_1,ddg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,550,1.d0,ddh_int_ader,dfh_to_fdh_3_1,ddh_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.2
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(iang.eq.3) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,15,1.d0,fss_int_ader,rearrdummy,fss_spher_100,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,45,1.d0,fsp_int_ader,pg_to_gp_5_1,fsp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,75,1.d0,fsd_int_ader,dg_to_gd_5_1,fsd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,105,1.d0,fsf_int_ader,fg_to_gf_5_1,fsf_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,135,1.d0,fsg_int_ader,gg_to_gg_5_1,fsg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,165,1.d0,fsh_int_ader,hg_to_gh_5_1,fsh_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.1) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,45,1.d0,fps_int_ader,pg_to_gp_3_1,fps_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,135,1.d0,fpp_int_ader,pgp_to_gpp_3_1,fpp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,225,1.d0,fpd_int_ader,pgd_to_gpd_3_1,fpd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,315,1.d0,fpf_int_ader,pgf_to_gpf_3_1,fpf_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,405,1.d0,fpg_int_ader,pgg_to_gpg_3_1,fpg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,495,1.d0,fph_int_ader,pgh_to_gph_3_1,fph_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.2) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,75,1.d0,fds_int_ader,dg_to_gd_3_1,fds_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,225,1.d0,fdp_int_ader,dgp_to_gdp_3_1,fdp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,375,1.d0,fdd_int_ader,dgd_to_gdd_3_1,fdd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,525,1.d0,fdf_int_ader,dgf_to_gdf_3_1,fdf_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,675,1.d0,fdg_int_ader,dgg_to_gdg_3_1,fdg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,825,1.d0,fdh_int_ader,dgh_to_gdh_3_1,fdh_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.3) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,105,1.d0,ffs_int_ader,fg_to_gf_3_1,ffs_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,315,1.d0,ffp_int_ader,fgp_to_gfp_3_1,ffp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,525,1.d0,ffd_int_ader,fgd_to_gfd_3_1,ffd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,735,1.d0,fff_int_ader,fgf_to_gff_3_1,fff_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,945,1.d0,ffg_int_ader,fgg_to_gfg_3_1,ffg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,1155,1.d0,ffh_int_ader,fgh_to_gfh_3_1,ffh_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.3
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(iang.eq.4) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,21,1.d0,gss_int_ader,rearrdummy,gss_spher_100,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,63,1.d0,gsp_int_ader,ph_to_hp_5_1,gsp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,105,1.d0,gsd_int_ader,dh_to_hd_5_1,gsd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,147,1.d0,gsf_int_ader,fh_to_hf_5_1,gsf_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,189,1.d0,gsg_int_ader,gh_to_hg_5_1,gsg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,231,1.d0,gsh_int_ader,hh_to_hh_5_1,gsh_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.1) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,63,1.d0,gps_int_ader,ph_to_hp_3_1,gps_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,189,1.d0,gpp_int_ader,php_to_hpp_3_1,gpp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,315,1.d0,gpd_int_ader,phd_to_hpd_3_1,gpd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,441,1.d0,gpf_int_ader,phf_to_hpf_3_1,gpf_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,567,1.d0,gpg_int_ader,phg_to_hpg_3_1,gpg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,693,1.d0,gph_int_ader,phh_to_hph_3_1,gph_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.2) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,105,1.d0,gds_int_ader,dh_to_hd_3_1,gds_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,315,1.d0,gdp_int_ader,dhp_to_hdp_3_1,gdp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,525,1.d0,gdd_int_ader,dhd_to_hdd_3_1,gdd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,735,1.d0,gdf_int_ader,dhf_to_hdf_3_1,gdf_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,945,1.d0,gdg_int_ader,dhg_to_hdg_3_1,gdg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,1155,1.d0,gdh_int_ader,dhh_to_hdh_3_1,gdh_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.3) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,147,1.d0,gfs_int_ader,fh_to_hf_3_1,gfs_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,441,1.d0,gfp_int_ader,fhp_to_hfp_3_1,gfp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,735,1.d0,gfd_int_ader,fhd_to_hfd_3_1,gfd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,1029,1.d0,gff_int_ader,fhf_to_hff_3_1,gff_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,1323,1.d0,gfg_int_ader,fhg_to_hfg_3_1,gfg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,1617,1.d0,gfh_int_ader,fhh_to_hfh_3_1,gfh_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.4) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,189,1.d0,ggs_int_ader,gh_to_hg_3_1,ggs_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,567,1.d0,ggp_int_ader,ghp_to_hgp_3_1,ggp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,945,1.d0,ggd_int_ader,ghd_to_hgd_3_1,ggd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,1323,1.d0,ggf_int_ader,ghf_to_hgf_3_1,ggf_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,1701,1.d0,ggg_int_ader,ghg_to_hgg_3_1,ggg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,2079,1.d0,ggh_int_ader,ghh_to_hgh_3_1,ggh_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.4
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! i.gt.4
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
endif
|
|
elseif(datoms.eq.jatoms) then
|
|
if(datoms.eq.katoms) then
|
|
if(iang.eq.0) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,3,-1.d0,sss_int_ader,rearrdummy,sss_spher_100,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,9,-1.d0,ssp_int_ader,pp_to_pp_5_1,ssp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,15,-1.d0,ssd_int_ader,dp_to_pd_5_1,ssd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,21,-1.d0,ssf_int_ader,fp_to_pf_5_1,ssf_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,27,-1.d0,ssg_int_ader,gp_to_pg_5_1,ssg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,33,-1.d0,ssh_int_ader,hp_to_ph_5_1,ssh_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.0
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(iang.eq.1) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,6,-1.d0,pss_int_ader,rearrdummy,pss_spher_100,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,18,-1.d0,psp_int_ader,pd_to_dp_5_1,psp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,30,-1.d0,psd_int_ader,dd_to_dd_5_1,psd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,42,-1.d0,psf_int_ader,fd_to_df_5_1,psf_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,54,-1.d0,psg_int_ader,gd_to_dg_5_1,psg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,66,-1.d0,psh_int_ader,hd_to_dh_5_1,psh_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.1) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,18,-1.d0,pps_int_ader,pd_to_dp_3_1,pps_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,54,-1.d0,ppp_int_ader,pdp_to_dpp_3_1,ppp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,90,-1.d0,ppd_int_ader,pdd_to_dpd_3_1,ppd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,126,-1.d0,ppf_int_ader,pdf_to_dpf_3_1,ppf_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,162,-1.d0,ppg_int_ader,pdg_to_dpg_3_1,ppg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,198,-1.d0,pph_int_ader,pdh_to_dph_3_1,pph_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.1
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(iang.eq.2) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,10,-1.d0,dss_int_ader,rearrdummy,dss_spher_100,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,30,-1.d0,dsp_int_ader,pf_to_fp_5_1,dsp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,50,-1.d0,dsd_int_ader,df_to_fd_5_1,dsd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,70,-1.d0,dsf_int_ader,ff_to_ff_5_1,dsf_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,90,-1.d0,dsg_int_ader,gf_to_fg_5_1,dsg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,110,-1.d0,dsh_int_ader,hf_to_fh_5_1,dsh_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.1) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,30,-1.d0,dps_int_ader,pf_to_fp_3_1,dps_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,90,-1.d0,dpp_int_ader,pfp_to_fpp_3_1,dpp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,150,-1.d0,dpd_int_ader,pfd_to_fpd_3_1,dpd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,210,-1.d0,dpf_int_ader,pff_to_fpf_3_1,dpf_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,270,-1.d0,dpg_int_ader,pfg_to_fpg_3_1,dpg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,330,-1.d0,dph_int_ader,pfh_to_fph_3_1,dph_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.2) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,50,-1.d0,dds_int_ader,df_to_fd_3_1,dds_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,150,-1.d0,ddp_int_ader,dfp_to_fdp_3_1,ddp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,250,-1.d0,ddd_int_ader,dfd_to_fdd_3_1,ddd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,350,-1.d0,ddf_int_ader,dff_to_fdf_3_1,ddf_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,450,-1.d0,ddg_int_ader,dfg_to_fdg_3_1,ddg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,550,-1.d0,ddh_int_ader,dfh_to_fdh_3_1,ddh_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.2
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(iang.eq.3) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,15,-1.d0,fss_int_ader,rearrdummy,fss_spher_100,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,45,-1.d0,fsp_int_ader,pg_to_gp_5_1,fsp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,75,-1.d0,fsd_int_ader,dg_to_gd_5_1,fsd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,105,-1.d0,fsf_int_ader,fg_to_gf_5_1,fsf_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,135,-1.d0,fsg_int_ader,gg_to_gg_5_1,fsg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,165,-1.d0,fsh_int_ader,hg_to_gh_5_1,fsh_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.1) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,45,-1.d0,fps_int_ader,pg_to_gp_3_1,fps_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,135,-1.d0,fpp_int_ader,pgp_to_gpp_3_1,fpp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,225,-1.d0,fpd_int_ader,pgd_to_gpd_3_1,fpd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,315,-1.d0,fpf_int_ader,pgf_to_gpf_3_1,fpf_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,405,-1.d0,fpg_int_ader,pgg_to_gpg_3_1,fpg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,495,-1.d0,fph_int_ader,pgh_to_gph_3_1,fph_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.2) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,75,-1.d0,fds_int_ader,dg_to_gd_3_1,fds_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,225,-1.d0,fdp_int_ader,dgp_to_gdp_3_1,fdp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,375,-1.d0,fdd_int_ader,dgd_to_gdd_3_1,fdd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,525,-1.d0,fdf_int_ader,dgf_to_gdf_3_1,fdf_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,675,-1.d0,fdg_int_ader,dgg_to_gdg_3_1,fdg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,825,-1.d0,fdh_int_ader,dgh_to_gdh_3_1,fdh_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.3) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,105,-1.d0,ffs_int_ader,fg_to_gf_3_1,ffs_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,315,-1.d0,ffp_int_ader,fgp_to_gfp_3_1,ffp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,525,-1.d0,ffd_int_ader,fgd_to_gfd_3_1,ffd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,735,-1.d0,fff_int_ader,fgf_to_gff_3_1,fff_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,945,-1.d0,ffg_int_ader,fgg_to_gfg_3_1,ffg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,1155,-1.d0,ffh_int_ader,fgh_to_gfh_3_1,ffh_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.3
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(iang.eq.4) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,21,-1.d0,gss_int_ader,rearrdummy,gss_spher_100,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,63,-1.d0,gsp_int_ader,ph_to_hp_5_1,gsp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,105,-1.d0,gsd_int_ader,dh_to_hd_5_1,gsd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,147,-1.d0,gsf_int_ader,fh_to_hf_5_1,gsf_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,189,-1.d0,gsg_int_ader,gh_to_hg_5_1,gsg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,231,-1.d0,gsh_int_ader,hh_to_hh_5_1,gsh_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.1) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,63,-1.d0,gps_int_ader,ph_to_hp_3_1,gps_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,189,-1.d0,gpp_int_ader,php_to_hpp_3_1,gpp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,315,-1.d0,gpd_int_ader,phd_to_hpd_3_1,gpd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,441,-1.d0,gpf_int_ader,phf_to_hpf_3_1,gpf_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,567,-1.d0,gpg_int_ader,phg_to_hpg_3_1,gpg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,693,-1.d0,gph_int_ader,phh_to_hph_3_1,gph_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.2) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,105,-1.d0,gds_int_ader,dh_to_hd_3_1,gds_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,315,-1.d0,gdp_int_ader,dhp_to_hdp_3_1,gdp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,525,-1.d0,gdd_int_ader,dhd_to_hdd_3_1,gdd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,735,-1.d0,gdf_int_ader,dhf_to_hdf_3_1,gdf_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,945,-1.d0,gdg_int_ader,dhg_to_hdg_3_1,gdg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,1155,-1.d0,gdh_int_ader,dhh_to_hdh_3_1,gdh_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.3) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,147,-1.d0,gfs_int_ader,fh_to_hf_3_1,gfs_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,441,-1.d0,gfp_int_ader,fhp_to_hfp_3_1,gfp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,735,-1.d0,gfd_int_ader,fhd_to_hfd_3_1,gfd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,1029,-1.d0,gff_int_ader,fhf_to_hff_3_1,gff_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,1323,-1.d0,gfg_int_ader,fhg_to_hfg_3_1,gfg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,1617,-1.d0,gfh_int_ader,fhh_to_hfh_3_1,gfh_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.4) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,189,-1.d0,ggs_int_ader,gh_to_hg_3_1,ggs_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,567,-1.d0,ggp_int_ader,ghp_to_hgp_3_1,ggp_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,945,-1.d0,ggd_int_ader,ghd_to_hgd_3_1,ggd_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,1323,-1.d0,ggf_int_ader,ghf_to_hgf_3_1,ggf_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,1701,-1.d0,ggg_int_ader,ghg_to_hgg_3_1,ggg_spher_100,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,2079,-1.d0,ggh_int_ader,ghh_to_hgh_3_1,ggh_spher_100,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.4
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! i.gt.4
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! datoms only eq. to jatoms
|
|
if(iang.eq.0) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_ab(
|
|
#include "dfvariables_der.f"
|
|
$,3,1.d0,sss_int_ader,rearrdummy,sss_spher_010,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_ab(
|
|
#include "dfvariables_der.f"
|
|
$,9,1.d0,ssp_int_ader,pp_to_pp_5_1,ssp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_ab(
|
|
#include "dfvariables_der.f"
|
|
$,15,1.d0,ssd_int_ader,dp_to_pd_5_1,ssd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_ab(
|
|
#include "dfvariables_der.f"
|
|
$,21,1.d0,ssf_int_ader,fp_to_pf_5_1,ssf_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_ab(
|
|
#include "dfvariables_der.f"
|
|
$,27,1.d0,ssg_int_ader,gp_to_pg_5_1,ssg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_ab(
|
|
#include "dfvariables_der.f"
|
|
$,33,1.d0,ssh_int_ader,hp_to_ph_5_1,ssh_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.0
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(iang.eq.1) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,9,1.d0,pss_int_bder,rearrdummy,pss_spher_010,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,27,1.d0,psp_int_bder,rearrdummy,psp_spher_010,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,45,1.d0,psd_int_bder,rearrdummy,psd_spher_010,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,63,1.d0,psf_int_bder,rearrdummy,psf_spher_010,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,81,1.d0,psg_int_bder,rearrdummy,psg_spher_010,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,99,1.d0,psh_int_bder,rearrdummy,psh_spher_010,.false.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.1) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c_ab(
|
|
#include "dfvariables_der.f"
|
|
$,18,1.d0,pps_int_ader,pd_to_dp_3_1,pps_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c_ab(
|
|
#include "dfvariables_der.f"
|
|
$,54,1.d0,ppp_int_ader,pdp_to_dpp_3_1,ppp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c_ab(
|
|
#include "dfvariables_der.f"
|
|
$,90,1.d0,ppd_int_ader,pdd_to_dpd_3_1,ppd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c_ab(
|
|
#include "dfvariables_der.f"
|
|
$,126,1.d0,ppf_int_ader,pdf_to_dpf_3_1,ppf_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c_ab(
|
|
#include "dfvariables_der.f"
|
|
$,162,1.d0,ppg_int_ader,pdg_to_dpg_3_1,ppg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c_ab(
|
|
#include "dfvariables_der.f"
|
|
$,198,1.d0,pph_int_ader,pdh_to_dph_3_1,pph_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.1
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(iang.eq.2) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,15,1.d0,dss_int_bder,dp_to_pd_1_3,dss_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,45,1.d0,dsp_int_bder,dpp_to_pdp_1_3,dsp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,75,1.d0,dsd_int_bder,dpd_to_pdd_1_3,dsd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,105,1.d0,dsf_int_bder,dpf_to_pdf_1_3,dsf_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,135,1.d0,dsg_int_bder,dpg_to_pdg_1_3,dsg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,165,1.d0,dsh_int_bder,dph_to_pdh_1_3,dsh_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.1) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,30,1.d0,dps_int_bder,dd_to_dd_1_3,dps_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,90,1.d0,dpp_int_bder,ddp_to_ddp_1_3,dpp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,150,1.d0,dpd_int_bder,ddd_to_ddd_1_3,dpd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,210,1.d0,dpf_int_bder,ddf_to_ddf_1_3,dpf_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,270,1.d0,dpg_int_bder,ddg_to_ddg_1_3,dpg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,330,1.d0,dph_int_bder,ddh_to_ddh_1_3,dph_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.2) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,50,1.d0,dds_int_bder,df_to_fd_1_3,dds_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,150,1.d0,ddp_int_bder,dfp_to_fdp_1_3,ddp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,250,1.d0,ddd_int_bder,dfd_to_fdd_1_3,ddd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,350,1.d0,ddf_int_bder,dff_to_fdf_1_3,ddf_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,450,1.d0,ddg_int_bder,dfg_to_fdg_1_3,ddg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,550,1.d0,ddh_int_bder,dfh_to_fdh_1_3,ddh_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.2
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(iang.eq.3) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,21,1.d0,fss_int_bder,fp_to_pf_1_3,fss_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,63,1.d0,fsp_int_bder,fpp_to_pfp_1_3,fsp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,105,1.d0,fsd_int_bder,fpd_to_pfd_1_3,fsd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,147,1.d0,fsf_int_bder,fpf_to_pff_1_3,fsf_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,189,1.d0,fsg_int_bder,fpg_to_pfg_1_3,fsg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,231,1.d0,fsh_int_bder,fph_to_pfh_1_3,fsh_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.1) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,42,1.d0,fps_int_bder,fd_to_df_1_3,fps_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,126,1.d0,fpp_int_bder,fdp_to_dfp_1_3,fpp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,210,1.d0,fpd_int_bder,fdd_to_dfd_1_3,fpd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,294,1.d0,fpf_int_bder,fdf_to_dff_1_3,fpf_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,378,1.d0,fpg_int_bder,fdg_to_dfg_1_3,fpg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,462,1.d0,fph_int_bder,fdh_to_dfh_1_3,fph_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.2) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,70,1.d0,fds_int_bder,ff_to_ff_1_3,fds_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,210,1.d0,fdp_int_bder,ffp_to_ffp_1_3,fdp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,350,1.d0,fdd_int_bder,ffd_to_ffd_1_3,fdd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,490,1.d0,fdf_int_bder,fff_to_fff_1_3,fdf_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,630,1.d0,fdg_int_bder,ffg_to_ffg_1_3,fdg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,770,1.d0,fdh_int_bder,ffh_to_ffh_1_3,fdh_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.3) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,105,1.d0,ffs_int_bder,fg_to_gf_1_3,ffs_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,315,1.d0,ffp_int_bder,fgp_to_gfp_1_3,ffp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,525,1.d0,ffd_int_bder,fgd_to_gfd_1_3,ffd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,735,1.d0,fff_int_bder,fgf_to_gff_1_3,fff_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,945,1.d0,ffg_int_bder,fgg_to_gfg_1_3,ffg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,1155,1.d0,ffh_int_bder,fgh_to_gfh_1_3,ffh_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.3
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(iang.eq.4) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,27,1.d0,gss_int_bder,gp_to_pg_1_3,gss_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,81,1.d0,gsp_int_bder,gpp_to_pgp_1_3,gsp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,135,1.d0,gsd_int_bder,gpd_to_pgd_1_3,gsd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,189,1.d0,gsf_int_bder,gpf_to_pgf_1_3,gsf_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,243,1.d0,gsg_int_bder,gpg_to_pgg_1_3,gsg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,297,1.d0,gsh_int_bder,gph_to_pgh_1_3,gsh_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.1) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,54,1.d0,gps_int_bder,gd_to_dg_1_3,gps_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,162,1.d0,gpp_int_bder,gdp_to_dgp_1_3,gpp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,270,1.d0,gpd_int_bder,gdd_to_dgd_1_3,gpd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,378,1.d0,gpf_int_bder,gdf_to_dgf_1_3,gpf_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,486,1.d0,gpg_int_bder,gdg_to_dgg_1_3,gpg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,594,1.d0,gph_int_bder,gdh_to_dgh_1_3,gph_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.2) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,90,1.d0,gds_int_bder,gf_to_fg_1_3,gds_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,270,1.d0,gdp_int_bder,gfp_to_fgp_1_3,gdp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,450,1.d0,gdd_int_bder,gfd_to_fgd_1_3,gdd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,630,1.d0,gdf_int_bder,gff_to_fgf_1_3,gdf_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,810,1.d0,gdg_int_bder,gfg_to_fgg_1_3,gdg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,990,1.d0,gdh_int_bder,gfh_to_fgh_1_3,gdh_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.3) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,135,1.d0,gfs_int_bder,gg_to_gg_1_3,gfs_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,405,1.d0,gfp_int_bder,ggp_to_ggp_1_3,gfp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,675,1.d0,gfd_int_bder,ggd_to_ggd_1_3,gfd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,945,1.d0,gff_int_bder,ggf_to_ggf_1_3,gff_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,1215,1.d0,gfg_int_bder,ggg_to_ggg_1_3,gfg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,1485,1.d0,gfh_int_bder,ggh_to_ggh_1_3,gfh_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.4) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,189,1.d0,ggs_int_bder,gh_to_hg_1_3,ggs_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,567,1.d0,ggp_int_bder,ghp_to_hgp_1_3,ggp_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,945,1.d0,ggd_int_bder,ghd_to_hgd_1_3,ggd_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,1323,1.d0,ggf_int_bder,ghf_to_hgf_1_3,ggf_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,1701,1.d0,ggg_int_bder,ghg_to_hgg_1_3,ggg_spher_010,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,2079,1.d0,ggh_int_bder,ghh_to_hgh_1_3,ggh_spher_010,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.4
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! i.gt.4
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
endif
|
|
elseif(datoms.eq.katoms) then ! datoms only eq. to katoms
|
|
if(iang.eq.0) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,3,1.d0,sss_int_cder,rearrdummy,sss_spher_001,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,6,1.d0,ssp_int_cder,rearrdummy,ssp_spher_001,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,10,1.d0,ssd_int_cder,rearrdummy,ssd_spher_001,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,15,1.d0,ssf_int_cder,rearrdummy,ssf_spher_001,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,21,1.d0,ssg_int_cder,rearrdummy,ssg_spher_001,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,28,1.d0,ssh_int_cder,rearrdummy,ssh_spher_001,.false.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.0
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(iang.eq.1) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,9,1.d0,pss_int_cder,rearrdummy,pss_spher_001,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,18,1.d0,psp_int_cder,rearrdummy,psp_spher_001,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,30,1.d0,psd_int_cder,rearrdummy,psd_spher_001,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,45,1.d0,psf_int_cder,rearrdummy,psf_spher_001,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,63,1.d0,psg_int_cder,rearrdummy,psg_spher_001,.false.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,84,1.d0,psh_int_cder,rearrdummy,psh_spher_001,.false.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.1) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,27,1.d0,pps_int_cder,ppp_to_ppp_3_5,pps_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,54,1.d0,ppp_int_cder,ppd_to_dpp_3_5,ppp_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,90,1.d0,ppd_int_cder,ppf_to_fpp_3_5,ppd_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,135,1.d0,ppf_int_cder,ppg_to_gpp_3_5,ppf_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,189,1.d0,ppg_int_cder,pph_to_hpp_3_5,ppg_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,252,1.d0,pph_int_cder,ppi_to_ipp_3_5,pph_spher_001,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.1
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(iang.eq.2) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,15,1.d0,dss_int_cder,dp_to_pd_2_5,dss_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,30,1.d0,dsp_int_cder,dd_to_dd_2_5,dsp_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,50,1.d0,dsd_int_cder,df_to_fd_2_5,dsd_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,75,1.d0,dsf_int_cder,dg_to_gd_2_5,dsf_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,105,1.d0,dsg_int_cder,dh_to_hd_2_5,dsg_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,140,1.d0,dsh_int_cder,di_to_id_2_5,dsh_spher_001,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.1) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,45,1.d0,dps_int_cder,dpp_to_pdp_1_5,dps_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,90,1.d0,dpp_int_cder,dpd_to_ddp_1_5,dpp_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,150,1.d0,dpd_int_cder,dpf_to_fdp_1_5,dpd_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,225,1.d0,dpf_int_cder,dpg_to_gdp_1_5,dpf_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,315,1.d0,dpg_int_cder,dph_to_hdp_1_5,dpg_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,420,1.d0,dph_int_cder,dpi_to_idp_1_5,dph_spher_001,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.2) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,75,1.d0,dds_int_cder,ddp_to_pdd_1_5,dds_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,150,1.d0,ddp_int_cder,ddd_to_ddd_1_5,ddp_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,250,1.d0,ddd_int_cder,ddf_to_fdd_1_5,ddd_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,375,1.d0,ddf_int_cder,ddg_to_gdd_1_5,ddf_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,525,1.d0,ddg_int_cder,ddh_to_hdd_1_5,ddg_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,700,1.d0,ddh_int_cder,ddi_to_idd_1_5,ddh_spher_001,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.2
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(iang.eq.3) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,21,1.d0,fss_int_cder,fp_to_pf_2_5,fss_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,42,1.d0,fsp_int_cder,fd_to_df_2_5,fsp_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,70,1.d0,fsd_int_cder,ff_to_ff_2_5,fsd_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,105,1.d0,fsf_int_cder,fg_to_gf_2_5,fsf_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,147,1.d0,fsg_int_cder,fh_to_hf_2_5,fsg_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,196,1.d0,fsh_int_cder,fi_to_if_2_5,fsh_spher_001,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.1) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,63,1.d0,fps_int_cder,fpp_to_pfp_1_5,fps_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,126,1.d0,fpp_int_cder,fpd_to_dfp_1_5,fpp_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,210,1.d0,fpd_int_cder,fpf_to_ffp_1_5,fpd_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,315,1.d0,fpf_int_cder,fpg_to_gfp_1_5,fpf_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,441,1.d0,fpg_int_cder,fph_to_hfp_1_5,fpg_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,588,1.d0,fph_int_cder,fpi_to_ifp_1_5,fph_spher_001,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.2) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,105,1.d0,fds_int_cder,fdp_to_pfd_1_5,fds_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,210,1.d0,fdp_int_cder,fdd_to_dfd_1_5,fdp_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,350,1.d0,fdd_int_cder,fdf_to_ffd_1_5,fdd_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,525,1.d0,fdf_int_cder,fdg_to_gfd_1_5,fdf_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,735,1.d0,fdg_int_cder,fdh_to_hfd_1_5,fdg_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,980,1.d0,fdh_int_cder,fdi_to_ifd_1_5,fdh_spher_001,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.3) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,147,1.d0,ffs_int_cder,ffp_to_pff_1_5,ffs_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,294,1.d0,ffp_int_cder,ffd_to_dff_1_5,ffp_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,490,1.d0,ffd_int_cder,fff_to_fff_1_5,ffd_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,735,1.d0,fff_int_cder,ffg_to_gff_1_5,fff_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,1029,1.d0,ffg_int_cder,ffh_to_hff_1_5,ffg_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,1372,1.d0,ffh_int_cder,ffi_to_iff_1_5,ffh_spher_001,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.3
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(iang.eq.4) then
|
|
if(jang.eq.0) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,27,1.d0,gss_int_cder,gp_to_pg_2_5,gss_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,54,1.d0,gsp_int_cder,gd_to_dg_2_5,gsp_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,90,1.d0,gsd_int_cder,gf_to_fg_2_5,gsd_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,135,1.d0,gsf_int_cder,gg_to_gg_2_5,gsf_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,189,1.d0,gsg_int_cder,gh_to_hg_2_5,gsg_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,252,1.d0,gsh_int_cder,gi_to_ig_2_5,gsh_spher_001,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.1) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,81,1.d0,gps_int_cder,gpp_to_pgp_1_5,gps_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,162,1.d0,gpp_int_cder,gpd_to_dgp_1_5,gpp_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,270,1.d0,gpd_int_cder,gpf_to_fgp_1_5,gpd_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,405,1.d0,gpf_int_cder,gpg_to_ggp_1_5,gpf_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,567,1.d0,gpg_int_cder,gph_to_hgp_1_5,gpg_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,756,1.d0,gph_int_cder,gpi_to_igp_1_5,gph_spher_001,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.2) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,135,1.d0,gds_int_cder,gdp_to_pgd_1_5,gds_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,270,1.d0,gdp_int_cder,gdd_to_dgd_1_5,gdp_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,450,1.d0,gdd_int_cder,gdf_to_fgd_1_5,gdd_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,675,1.d0,gdf_int_cder,gdg_to_ggd_1_5,gdf_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,945,1.d0,gdg_int_cder,gdh_to_hgd_1_5,gdg_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,1260,1.d0,gdh_int_cder,gdi_to_igd_1_5,gdh_spher_001,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.3) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,189,1.d0,gfs_int_cder,gfp_to_pgf_1_5,gfs_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,378,1.d0,gfp_int_cder,gfd_to_dgf_1_5,gfp_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,630,1.d0,gfd_int_cder,gff_to_fgf_1_5,gfd_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,945,1.d0,gff_int_cder,gfg_to_ggf_1_5,gff_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,1323,1.d0,gfg_int_cder,gfh_to_hgf_1_5,gfg_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,1764,1.d0,gfh_int_cder,gfi_to_igf_1_5,gfh_spher_001,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
elseif(jang.eq.4) then
|
|
if(kang.eq.0) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,243,1.d0,ggs_int_cder,ggp_to_pgg_1_5,ggs_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.1) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,486,1.d0,ggp_int_cder,ggd_to_dgg_1_5,ggp_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.2) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,810,1.d0,ggd_int_cder,ggf_to_fgg_1_5,ggd_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.3) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,1215,1.d0,ggf_int_cder,ggg_to_ggg_1_5,ggf_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.4) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,1701,1.d0,ggg_int_cder,ggh_to_hgg_1_5,ggg_spher_001,.true.)
|
|
goto 1234
|
|
elseif(kang.eq.5) then
|
|
call dfintder1c(
|
|
#include "dfvariables_der.f"
|
|
$,2268,1.d0,ggh_int_cder,ggi_to_igg_1_5,ggh_spher_001,.true.)
|
|
goto 1234
|
|
else ! k.gt.5
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! j.gt.4
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
else ! i.gt.4
|
|
#include "dprimcalc_call.f"
|
|
endif
|
|
endif
|
|
endif ! DF basis
|