mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-18 20:50:49 +01:00
3459 lines
127 KiB
Fortran
Executable File
3459 lines
127 KiB
Fortran
Executable File
subroutine s_s_tc_uc(
|
|
#include "dfint_beg_tc_uc.f"
|
|
real*8 dx,dx2,dx3,dx4,dx5,dx6
|
|
integer ib,ntbp
|
|
real*8 tt0_0,s_s
|
|
cf0=cf(0)
|
|
#include "dfint_mid_tc_uc.f"
|
|
if(arg.lt.1d-8) then
|
|
s_s=norm
|
|
elseif(arg.gt.74.d0) then
|
|
s_s=norm*cf0*arg**(-0.5d0)
|
|
else
|
|
ntbp=nint(arg*20.d0)
|
|
ib=ntbp*(nmboys+1)
|
|
dx=arg-dfloat(ntbp)*0.05d0
|
|
dx2=dx*dx*0.5000000000000000d0
|
|
dx3=dx*dx2*0.3333333333333333d0
|
|
dx4=dx*dx3*0.2500000000000000d0
|
|
dx5=dx*dx4*0.2000000000000000d0
|
|
dx6=dx*dx5*0.1666666666666667d0
|
|
s_s=norm*(boysval(1+ib)-boysval(2+ib)*dx +boysval(3+ib)*dx2-boysva
|
|
$l(4+ib)*dx3+boysval(5+ib)*dx4-boysval(6+ib)*dx5+boysval(7+ib)*dx6)
|
|
endif
|
|
dcore(ij)=s_s
|
|
#include "dfint_end_tc_uc.f"
|
|
|
|
subroutine s_p_tc_uc(
|
|
#include "dfint_beg_tc_uc.f"
|
|
real*8 dx,dx2,dx3,dx4,dx5,dx6
|
|
integer ib,ntbp
|
|
real*8 tt0_0,cf1,alqx,alqy,alqz,s_s
|
|
cf1=cf(1)
|
|
#include "dfint_mid_tc_uc.f"
|
|
if(arg.lt.1d-8) then
|
|
s_s=norm*0.3333333333333333d0
|
|
elseif(arg.gt.74.d0) then
|
|
s_s=norm*cf1*arg**(-1.5d0)
|
|
else
|
|
ntbp=nint(arg*20.d0)
|
|
ib=ntbp*(nmboys+1)
|
|
dx=arg-dfloat(ntbp)*0.05d0
|
|
dx2=dx*dx*0.5000000000000000d0
|
|
dx3=dx*dx2*0.3333333333333333d0
|
|
dx4=dx*dx3*0.2500000000000000d0
|
|
dx5=dx*dx4*0.2000000000000000d0
|
|
dx6=dx*dx5*0.1666666666666667d0
|
|
s_s=norm*(boysval(2+ib)-boysval(3+ib)*dx +boysval(4+ib)*dx2-boysva
|
|
$l(5+ib)*dx3+boysval(6+ib)*dx4-boysval(7+ib)*dx5+boysval(8+ib)*dx6)
|
|
endif
|
|
alqx=alq*xpq
|
|
alqy=alq*ypq
|
|
alqz=alq*zpq
|
|
dcore(ij+0)=alqz*s_s
|
|
dcore(ij+1)=alqy*s_s
|
|
dcore(ij+2)=alqx*s_s
|
|
#include "dfint_end_tc_uc.f"
|
|
|
|
subroutine s_d_tc_uc(
|
|
#include "dfint_beg_tc_uc.f"
|
|
real*8 dx,dx2,dx3,dx4,dx5,dx6
|
|
integer ib,ntbp
|
|
real*8 tt0_0,cf2,alqx,alqy,alqz,s_s,s_p(3),s_d(6)
|
|
cf2=cf(2)
|
|
#include "dfint_mid_tc_uc.f"
|
|
if(arg.lt.1d-8) then
|
|
s_s=norm*0.2000000000000000d0
|
|
elseif(arg.gt.74.d0) then
|
|
s_s=norm*cf2*arg**(-2.5d0)
|
|
else
|
|
ntbp=nint(arg*20.d0)
|
|
ib=ntbp*(nmboys+1)
|
|
dx=arg-dfloat(ntbp)*0.05d0
|
|
dx2=dx*dx*0.5000000000000000d0
|
|
dx3=dx*dx2*0.3333333333333333d0
|
|
dx4=dx*dx3*0.2500000000000000d0
|
|
dx5=dx*dx4*0.2000000000000000d0
|
|
dx6=dx*dx5*0.1666666666666667d0
|
|
s_s=norm*(boysval(3+ib)-boysval(4+ib)*dx +boysval(5+ib)*dx2-boysva
|
|
$l(6+ib)*dx3+boysval(7+ib)*dx4-boysval(8+ib)*dx5+boysval(9+ib)*dx6)
|
|
endif
|
|
alqx=alq*xpq
|
|
alqy=alq*ypq
|
|
alqz=alq*zpq
|
|
s_p(1)=alqz*s_s
|
|
s_p(2)=alqy*s_s
|
|
s_p(3)=alqx*s_s
|
|
s_d(1:2)=alqz*s_p(1:2)
|
|
s_d(3)=alqy*s_p(2)
|
|
s_d(4)=alqz*s_p(3)
|
|
s_d(5)=alqy*s_p(3)
|
|
s_d(6)=alqx*s_p(3)
|
|
dcore(ij+0)=s_d(5)*1.73205080756887697113d0
|
|
dcore(ij+1)=s_d(2)*1.73205080756887697113d0
|
|
dcore(ij+2)=s_d(1)+s_d(3)*(-0.50000000000000000000d0)+s_d(6)*(-0.5
|
|
$0000000000000000000d0)
|
|
dcore(ij+3)=s_d(4)*1.73205080756887697113d0
|
|
dcore(ij+4)=s_d(3)*(-0.86602540378443848557d0)+s_d(6)*0.8660254037
|
|
$8443848557d0
|
|
#include "dfint_end_tc_uc.f"
|
|
|
|
subroutine s_f_tc_uc(
|
|
#include "dfint_beg_tc_uc.f"
|
|
real*8 dx,dx2,dx3,dx4,dx5,dx6
|
|
integer ib,ntbp
|
|
real*8 tt0_0,cf3,alqx,alqy,alqz,s_s,s_p(3),s_d(6),s_f(10)
|
|
cf3=cf(3)
|
|
#include "dfint_mid_tc_uc.f"
|
|
if(arg.lt.1d-8) then
|
|
s_s=norm*0.1428571428571428d0
|
|
elseif(arg.gt.74.d0) then
|
|
s_s=norm*cf3*arg**(-3.5d0)
|
|
else
|
|
ntbp=nint(arg*20.d0)
|
|
ib=ntbp*(nmboys+1)
|
|
dx=arg-dfloat(ntbp)*0.05d0
|
|
dx2=dx*dx*0.5000000000000000d0
|
|
dx3=dx*dx2*0.3333333333333333d0
|
|
dx4=dx*dx3*0.2500000000000000d0
|
|
dx5=dx*dx4*0.2000000000000000d0
|
|
dx6=dx*dx5*0.1666666666666667d0
|
|
s_s=norm*(boysval(4+ib)-boysval(5+ib)*dx +boysval(6+ib)*dx2-boysva
|
|
$l(7+ib)*dx3+boysval(8+ib)*dx4-boysval(9+ib)*dx5+boysval(10+ib)*dx6
|
|
$)
|
|
endif
|
|
alqx=alq*xpq
|
|
alqy=alq*ypq
|
|
alqz=alq*zpq
|
|
s_p(1)=alqz*s_s
|
|
s_p(2)=alqy*s_s
|
|
s_p(3)=alqx*s_s
|
|
s_d(1)=alqz*s_p(1)
|
|
s_d(3)=alqy*s_p(2)
|
|
s_d(5)=alqy*s_p(3)
|
|
s_d(6)=alqx*s_p(3)
|
|
s_f(1)=alqz*s_d(1)
|
|
s_f(2)=alqy*s_d(1)
|
|
s_f(3)=alqz*s_d(3)
|
|
s_f(4)=alqy*s_d(3)
|
|
s_f(5)=alqx*s_d(1)
|
|
s_f(6)=alqz*s_d(5)
|
|
s_f(7)=alqy*s_d(5)
|
|
s_f(8)=alqz*s_d(6)
|
|
s_f(9)=alqy*s_d(6)
|
|
s_f(10)=alqx*s_d(6)
|
|
dcore(ij+0)=s_f(4)*(-0.79056941504209476967d0)+s_f(9)*2.3717082451
|
|
$2628453107d0
|
|
dcore(ij+1)=s_f(6)*3.87298334620741657730d0
|
|
dcore(ij+2)=s_f(2)*2.44948974278317788134d0+s_f(4)*(-0.61237243569
|
|
$579447033d0)+s_f(9)*(-0.61237243569579447033d0)
|
|
dcore(ij+3)=s_f(1)+s_f(3)*(-1.50000000000000000000d0)+s_f(8)*(-1.5
|
|
$0000000000000000000d0)
|
|
dcore(ij+4)=s_f(5)*2.44948974278317788134d0+s_f(7)*(-0.61237243569
|
|
$579447033d0)+s_f(10)*(-0.61237243569579447033d0)
|
|
dcore(ij+5)=s_f(3)*(-1.93649167310370828865d0)+s_f(8)*1.9364916731
|
|
$0370828865d0
|
|
dcore(ij+6)=s_f(7)*(-2.37170824512628453107d0)+s_f(10)*0.790569415
|
|
$04209476967d0
|
|
#include "dfint_end_tc_uc.f"
|
|
|
|
subroutine s_g_tc_uc(
|
|
#include "dfint_beg_tc_uc.f"
|
|
real*8 dx,dx2,dx3,dx4,dx5,dx6
|
|
integer ib,ntbp
|
|
real*8 tt0_0,cf4,alqx,alqy,alqz,s_s,s_p(3),s_d(6),s_f(10),s_g(15)
|
|
cf4=cf(4)
|
|
#include "dfint_mid_tc_uc.f"
|
|
if(arg.lt.1d-8) then
|
|
s_s=norm*0.1111111111111111d0
|
|
elseif(arg.gt.74.d0) then
|
|
s_s=norm*cf4*arg**(-4.5d0)
|
|
else
|
|
ntbp=nint(arg*20.d0)
|
|
ib=ntbp*(nmboys+1)
|
|
dx=arg-dfloat(ntbp)*0.05d0
|
|
dx2=dx*dx*0.5000000000000000d0
|
|
dx3=dx*dx2*0.3333333333333333d0
|
|
dx4=dx*dx3*0.2500000000000000d0
|
|
dx5=dx*dx4*0.2000000000000000d0
|
|
dx6=dx*dx5*0.1666666666666667d0
|
|
s_s=norm*(boysval(5+ib)-boysval(6+ib)*dx +boysval(7+ib)*dx2-boysva
|
|
$l(8+ib)*dx3+boysval(9+ib)*dx4-boysval(10+ib)*dx5+boysval(11+ib)*dx
|
|
$6)
|
|
endif
|
|
alqx=alq*xpq
|
|
alqy=alq*ypq
|
|
alqz=alq*zpq
|
|
s_p(1)=alqz*s_s
|
|
s_p(2)=alqy*s_s
|
|
s_p(3)=alqx*s_s
|
|
s_d(1)=alqz*s_p(1)
|
|
s_d(3)=alqy*s_p(2)
|
|
s_d(6)=alqx*s_p(3)
|
|
s_f(1)=alqz*s_d(1)
|
|
s_f(2)=alqy*s_d(1)
|
|
s_f(4)=alqy*s_d(3)
|
|
s_f(7)=alqx*s_d(3)
|
|
s_f(8)=alqz*s_d(6)
|
|
s_f(10)=alqx*s_d(6)
|
|
s_g(1:2)=alqz*s_f(1:2)
|
|
s_g(3)=alqy*s_f(2)
|
|
s_g(4)=alqz*s_f(4)
|
|
s_g(5)=alqy*s_f(4)
|
|
s_g(6:7)=alqx*s_f(1:2)
|
|
s_g(8)=alqz*s_f(7)
|
|
s_g(9)=alqy*s_f(7)
|
|
s_g(10)=alqz*s_f(8)
|
|
s_g(11)=alqy*s_f(8)
|
|
s_g(12)=alqx*s_f(7)
|
|
s_g(13)=alqz*s_f(10)
|
|
s_g(14)=alqy*s_f(10)
|
|
s_g(15)=alqx*s_f(10)
|
|
dcore(ij+0)=s_g(9)*(-2.95803989154980806475d0)+s_g(14)*2.958039891
|
|
$54980806475d0
|
|
dcore(ij+1)=s_g(4)*(-2.09165006633518890666d0)+s_g(11)*6.274950199
|
|
$00556627590d0
|
|
dcore(ij+2)=s_g(7)*6.70820393249936941515d0+s_g(9)*(-1.11803398874
|
|
$989490253d0)+s_g(14)*(-1.11803398874989490253d0)
|
|
dcore(ij+3)=s_g(2)*3.16227766016837907870d0+s_g(4)*(-2.37170824512
|
|
$628453107d0)+s_g(11)*(-2.37170824512628453107d0)
|
|
dcore(ij+4)=s_g(1)+s_g(3)*(-3.00000000000000000000d0)+s_g(5)*0.375
|
|
$00000000000000000d0+s_g(10)*(-3.00000000000000000000d0)+s_g(12)*0.
|
|
$75000000000000000000d0+s_g(15)*0.37500000000000000000d0
|
|
dcore(ij+5)=s_g(6)*3.16227766016837907870d0+s_g(8)*(-2.37170824512
|
|
$628453107d0)+s_g(13)*(-2.37170824512628453107d0)
|
|
dcore(ij+6)=s_g(3)*(-3.35410196624968470758d0)+s_g(5)*0.5590169943
|
|
$7494745126d0+s_g(10)*3.35410196624968470758d0+s_g(15)*(-0.55901699
|
|
$437494745126d0)
|
|
dcore(ij+7)=s_g(8)*(-6.27495019900556627590d0)+s_g(13)*2.091650066
|
|
$33518890666d0
|
|
dcore(ij+8)=s_g(5)*0.73950997288745201619d0+s_g(12)*(-4.4370598373
|
|
$2471231917d0)+s_g(15)*0.73950997288745201619d0
|
|
#include "dfint_end_tc_uc.f"
|
|
|
|
subroutine s_h_tc_uc(
|
|
#include "dfint_beg_tc_uc.f"
|
|
real*8 dx,dx2,dx3,dx4,dx5,dx6
|
|
integer ib,ntbp
|
|
real*8 tt0_0,cf5,alqx,alqy,alqz,s_s,s_p(3),s_d(6),s_f(10),s_g(15),
|
|
$s_h(21)
|
|
cf5=cf(5)
|
|
#include "dfint_mid_tc_uc.f"
|
|
if(arg.lt.1d-8) then
|
|
s_s=norm*0.0909090909090909d0
|
|
elseif(arg.gt.74.d0) then
|
|
s_s=norm*cf5*arg**(-5.5d0)
|
|
else
|
|
ntbp=nint(arg*20.d0)
|
|
ib=ntbp*(nmboys+1)
|
|
dx=arg-dfloat(ntbp)*0.05d0
|
|
dx2=dx*dx*0.5000000000000000d0
|
|
dx3=dx*dx2*0.3333333333333333d0
|
|
dx4=dx*dx3*0.2500000000000000d0
|
|
dx5=dx*dx4*0.2000000000000000d0
|
|
dx6=dx*dx5*0.1666666666666667d0
|
|
s_s=norm*(boysval(6+ib)-boysval(7+ib)*dx +boysval(8+ib)*dx2-boysva
|
|
$l(9+ib)*dx3+boysval(10+ib)*dx4-boysval(11+ib)*dx5+boysval(12+ib)*d
|
|
$x6)
|
|
endif
|
|
alqx=alq*xpq
|
|
alqy=alq*ypq
|
|
alqz=alq*zpq
|
|
s_p(1)=alqz*s_s
|
|
s_p(2)=alqy*s_s
|
|
s_p(3)=alqx*s_s
|
|
s_d(1)=alqz*s_p(1)
|
|
s_d(3)=alqy*s_p(2)
|
|
s_d(6)=alqx*s_p(3)
|
|
s_f(1)=alqz*s_d(1)
|
|
s_f(4)=alqy*s_d(3)
|
|
s_f(5)=alqx*s_d(1)
|
|
s_f(9)=alqy*s_d(6)
|
|
s_f(10)=alqx*s_d(6)
|
|
s_g(1)=alqz*s_f(1)
|
|
s_g(2)=alqy*s_f(1)
|
|
s_g(4)=alqz*s_f(4)
|
|
s_g(5)=alqy*s_f(4)
|
|
s_g(6)=alqz*s_f(5)
|
|
s_g(7)=alqy*s_f(5)
|
|
s_g(12)=alqy*s_f(9)
|
|
s_g(13)=alqz*s_f(10)
|
|
s_g(15)=alqx*s_f(10)
|
|
s_h(1:2)=alqz*s_g(1:2)
|
|
s_h(3)=alqy*s_g(2)
|
|
s_h(4:5)=alqz*s_g(4:5)
|
|
s_h(6)=alqy*s_g(5)
|
|
s_h(7:8)=alqz*s_g(6:7)
|
|
s_h(9)=alqy*s_g(7)
|
|
s_h(10:13)=alqx*s_g(4:7)
|
|
s_h(14)=alqz*s_g(12)
|
|
s_h(15)=alqy*s_g(12)
|
|
s_h(16)=alqz*s_g(13)
|
|
s_h(17)=alqy*s_g(13)
|
|
s_h(18)=alqx*s_g(12)
|
|
s_h(19)=alqz*s_g(15)
|
|
s_h(20)=alqy*s_g(15)
|
|
s_h(21)=alqx*s_g(15)
|
|
dcore(ij+0)=s_h(6)*0.70156076002011391601d0+s_h(15)*(-7.0156076002
|
|
$0113871605d0)+s_h(20)*3.50780380010056935802d0
|
|
dcore(ij+1)=s_h(10)*(-8.87411967464942463835d0)+s_h(17)*8.87411967
|
|
$464942463835d0
|
|
dcore(ij+2)=s_h(4)*(-4.18330013267037692515d0)+s_h(6)*0.5229125165
|
|
$8379711564d0+s_h(13)*12.54990039801113255180d0+s_h(15)*(-1.0458250
|
|
$3316759423129d0)+s_h(20)*(-1.56873754975139156898d0)
|
|
dcore(ij+3)=s_h(8)*10.24695076595959974952d0+s_h(10)*(-5.123475382
|
|
$97979987476d0)+s_h(17)*(-5.12347538297979987476d0)
|
|
dcore(ij+4)=s_h(2)*3.87298334620741613321d0+s_h(4)*(-5.80947501931
|
|
$112419982d0)+s_h(6)*0.48412291827592701665d0+s_h(13)*(-5.809475019
|
|
$31112419982d0)+s_h(15)*0.96824583655185403330d0+s_h(20)*0.48412291
|
|
$827592701665d0
|
|
dcore(ij+5)=s_h(1)+s_h(3)*(-5.00000000000000000000d0)+s_h(5)*1.875
|
|
$00000000000000000d0+s_h(12)*(-5.00000000000000000000d0)+s_h(14)*3.
|
|
$75000000000000000000d0+s_h(19)*1.87500000000000000000d0
|
|
dcore(ij+6)=s_h(7)*3.87298334620741613321d0+s_h(9)*(-5.80947501931
|
|
$112419982d0)+s_h(11)*0.48412291827592701665d0+s_h(16)*(-5.80947501
|
|
$931112419982d0)+s_h(18)*0.96824583655185403330d0+s_h(21)*0.4841229
|
|
$1827592701665d0
|
|
dcore(ij+7)=s_h(3)*(-5.12347538297979987476d0)+s_h(5)*2.5617376914
|
|
$8989993738d0+s_h(12)*5.12347538297979987476d0+s_h(19)*(-2.56173769
|
|
$148989993738d0)
|
|
dcore(ij+8)=s_h(9)*(-12.54990039801113255180d0)+s_h(11)*1.56873754
|
|
$975139156898d0+s_h(16)*4.18330013267037692515d0+s_h(18)*1.04582503
|
|
$316759423129d0+s_h(21)*(-0.52291251658379711564d0)
|
|
dcore(ij+9)=s_h(5)*2.21852991866235615959d0+s_h(14)*(-13.311179511
|
|
$97413695752d0)+s_h(19)*2.21852991866235615959d0
|
|
dcore(ij+10)=s_h(11)*3.50780380010056935802d0+s_h(18)*(-7.01560760
|
|
$020113871605d0)+s_h(21)*0.70156076002011391601d0
|
|
#include "dfint_end_tc_uc.f"
|
|
|
|
subroutine s_i_tc_uc(
|
|
#include "dfint_beg_tc_uc.f"
|
|
real*8 dx,dx2,dx3,dx4,dx5,dx6
|
|
integer ib,ntbp
|
|
real*8 tt0_0,cf6,alqx,alqy,alqz,s_s,s_p(3),s_d(6),s_f(10),s_g(15),
|
|
$s_h(21),s_i(28)
|
|
cf6=cf(6)
|
|
#include "dfint_mid_tc_uc.f"
|
|
if(arg.lt.1d-8) then
|
|
s_s=norm*0.0769230769230769d0
|
|
elseif(arg.gt.74.d0) then
|
|
s_s=norm*cf6*arg**(-6.5d0)
|
|
else
|
|
ntbp=nint(arg*20.d0)
|
|
ib=ntbp*(nmboys+1)
|
|
dx=arg-dfloat(ntbp)*0.05d0
|
|
dx2=dx*dx*0.5000000000000000d0
|
|
dx3=dx*dx2*0.3333333333333333d0
|
|
dx4=dx*dx3*0.2500000000000000d0
|
|
dx5=dx*dx4*0.2000000000000000d0
|
|
dx6=dx*dx5*0.1666666666666667d0
|
|
s_s=norm*(boysval(7+ib)-boysval(8+ib)*dx +boysval(9+ib)*dx2-boysva
|
|
$l(10+ib)*dx3+boysval(11+ib)*dx4-boysval(12+ib)*dx5+boysval(13+ib)*
|
|
$dx6)
|
|
endif
|
|
alqx=alq*xpq
|
|
alqy=alq*ypq
|
|
alqz=alq*zpq
|
|
s_p(1)=alqz*s_s
|
|
s_p(2)=alqy*s_s
|
|
s_p(3)=alqx*s_s
|
|
s_d(1)=alqz*s_p(1)
|
|
s_d(3)=alqy*s_p(2)
|
|
s_d(6)=alqx*s_p(3)
|
|
s_f(1)=alqz*s_d(1)
|
|
s_f(4)=alqy*s_d(3)
|
|
s_f(9)=alqy*s_d(6)
|
|
s_f(10)=alqx*s_d(6)
|
|
s_g(1)=alqz*s_f(1)
|
|
s_g(4)=alqz*s_f(4)
|
|
s_g(5)=alqy*s_f(4)
|
|
s_g(6)=alqx*s_f(1)
|
|
s_g(12)=alqy*s_f(9)
|
|
s_g(13)=alqz*s_f(10)
|
|
s_g(15)=alqx*s_f(10)
|
|
s_h(1)=alqz*s_g(1)
|
|
s_h(2)=alqy*s_g(1)
|
|
s_h(4)=alqz*s_g(4)
|
|
s_h(6)=alqy*s_g(5)
|
|
s_h(7)=alqz*s_g(6)
|
|
s_h(8)=alqy*s_g(6)
|
|
s_h(11)=alqx*s_g(5)
|
|
s_h(14)=alqz*s_g(12)
|
|
s_h(16)=alqz*s_g(13)
|
|
s_h(18)=alqx*s_g(12)
|
|
s_h(20)=alqy*s_g(15)
|
|
s_h(21)=alqx*s_g(15)
|
|
s_i(1:2)=alqz*s_h(1:2)
|
|
s_i(3)=alqy*s_h(2)
|
|
s_i(4)=alqz*s_h(4)
|
|
s_i(5)=alqy*s_h(4)
|
|
s_i(6)=alqz*s_h(6)
|
|
s_i(7)=alqy*s_h(6)
|
|
s_i(8:9)=alqz*s_h(7:8)
|
|
s_i(10)=alqy*s_h(8)
|
|
s_i(11)=alqx*s_h(4)
|
|
s_i(12)=alqz*s_h(11)
|
|
s_i(13)=alqy*s_h(11)
|
|
s_i(14:15)=alqx*s_h(7:8)
|
|
s_i(16)=alqz*s_h(14)
|
|
s_i(17)=alqy*s_h(14)
|
|
s_i(18)=alqx*s_h(11)
|
|
s_i(19)=alqz*s_h(16)
|
|
s_i(20)=alqy*s_h(16)
|
|
s_i(21)=alqz*s_h(18)
|
|
s_i(22)=alqy*s_h(18)
|
|
s_i(23)=alqx*s_h(16)
|
|
s_i(24)=alqz*s_h(20)
|
|
s_i(25)=alqy*s_h(20)
|
|
s_i(26)=alqz*s_h(21)
|
|
s_i(27)=alqy*s_h(21)
|
|
s_i(28)=alqx*s_h(21)
|
|
dcore(ij+0)=s_i(13)*4.03015973628837986809d0+s_i(22)*(-13.43386578
|
|
$762789973496d0)+s_i(27)*4.03015973628837986809d0
|
|
dcore(ij+1)=s_i(6)*2.32681380862329012515d0+s_i(17)*(-23.268138086
|
|
$23289858701d0)+s_i(24)*11.63406904311639955552d0
|
|
dcore(ij+2)=s_i(11)*(-19.84313483298440061731d0)+s_i(13)*1.9843134
|
|
$8329843992850d0+s_i(20)*19.84313483298440061731d0+s_i(27)*(-1.9843
|
|
$1348329843992850d0)
|
|
dcore(ij+3)=s_i(4)*(-7.24568837309471991404d0)+s_i(6)*2.7171331399
|
|
$1052007879d0+s_i(15)*21.73706511928419971014d0+s_i(17)*(-5.4342662
|
|
$7982104015757d0)+s_i(24)*(-8.15139941973155934818d0)
|
|
dcore(ij+4)=s_i(9)*14.49137674618940074822d0+s_i(11)*(-14.49137674
|
|
$618940074822d0)+s_i(13)*0.90571104663683998925d0+s_i(20)*(-14.4913
|
|
$7674618940074822d0)+s_i(22)*1.81142209327367997851d0+s_i(27)*0.905
|
|
$71104663683998925d0
|
|
dcore(ij+5)=s_i(2)*4.58257569495583982899d0+s_i(4)*(-11.4564392373
|
|
$8959912839d0)+s_i(6)*2.86410980934739978210d0+s_i(15)*(-11.4564392
|
|
$3738959912839d0)+s_i(17)*5.72821961869479956420d0+s_i(24)*2.864109
|
|
$80934739978210d0
|
|
dcore(ij+6)=s_i(1)+s_i(3)*(-7.50000000000000000000d0)+s_i(5)*5.625
|
|
$00000000000000000d0+s_i(7)*(-0.31250000000000000000d0)+s_i(14)*(-7
|
|
$.50000000000000000000d0)+s_i(16)*11.25000000000000000000d0+s_i(18)
|
|
$*(-0.93750000000000000000d0)+s_i(23)*5.62500000000000000000d0+s_i(
|
|
$25)*(-0.93750000000000000000d0)+s_i(28)*(-0.31250000000000000000d0
|
|
$)
|
|
dcore(ij+7)=s_i(8)*4.58257569495583982899d0+s_i(10)*(-11.456439237
|
|
$38959912839d0)+s_i(12)*2.86410980934739978210d0+s_i(19)*(-11.45643
|
|
$923738959912839d0)+s_i(21)*5.72821961869479956420d0+s_i(26)*2.8641
|
|
$0980934739978210d0
|
|
dcore(ij+8)=s_i(3)*(-7.24568837309471991404d0)+s_i(5)*7.2456883730
|
|
$9471991404d0+s_i(7)*(-0.45285552331841999463d0)+s_i(14)*7.24568837
|
|
$309471991404d0+s_i(18)*(-0.45285552331841999463d0)+s_i(23)*(-7.245
|
|
$68837309471991404d0)+s_i(25)*0.45285552331841999463d0+s_i(28)*0.45
|
|
$285552331841999463d0
|
|
dcore(ij+9)=s_i(10)*(-21.73706511928419971014d0)+s_i(12)*8.1513994
|
|
$1973155934818d0+s_i(19)*7.24568837309471991404d0+s_i(21)*5.4342662
|
|
$7982104015757d0+s_i(26)*(-2.71713313991052007879d0)
|
|
dcore(ij+10)=s_i(5)*4.96078370824610992429d0+s_i(7)*(-0.4960783708
|
|
$2461098133d0)+s_i(16)*(-29.76470224947659914960d0)+s_i(18)*2.48039
|
|
$185412305007716d0+s_i(23)*4.96078370824610992429d0+s_i(25)*2.48039
|
|
$185412305007716d0+s_i(28)*(-0.49607837082461098133d0)
|
|
dcore(ij+11)=s_i(12)*11.63406904311639955552d0+s_i(21)*(-23.268138
|
|
$08623289858701d0)+s_i(26)*2.32681380862329012515d0
|
|
dcore(ij+12)=s_i(7)*(-0.67169328938139605256d0)+s_i(18)*10.0753993
|
|
$4072089948813d0+s_i(25)*(-10.07539934072089948813d0)+s_i(28)*0.671
|
|
$69328938139605256d0
|
|
#include "dfint_end_tc_uc.f"
|
|
|
|
subroutine p_s_tc_uc(
|
|
#include "dfint_beg_tc_uc.f"
|
|
real*8 dx,dx2,dx3,dx4,dx5,dx6
|
|
real*8 sarg,sarg2
|
|
integer ib,ntbp
|
|
real*8 tt0_0,cf1,alpx,alpy,alpz,s_s,ttn0_1
|
|
cf0=cf(0)
|
|
cf1=cf(1)
|
|
#include "dfint_mid_tc_uc.f"
|
|
if(arg.lt.1d-8) then
|
|
s_s=norm
|
|
ttn0_1=norm*0.3333333333333333d0
|
|
elseif(arg.gt.74.d0) then
|
|
sarg=1.d0/dsqrt(arg)
|
|
sarg2=sarg*sarg
|
|
s_s=norm*cf0*sarg
|
|
sarg=sarg*sarg2
|
|
ttn0_1=norm*cf1*sarg
|
|
else
|
|
ntbp=nint(arg*20.d0)
|
|
ib=ntbp*(nmboys+1)
|
|
dx=arg-dfloat(ntbp)*0.05d0
|
|
dx2=dx*dx*0.5000000000000000d0
|
|
dx3=dx*dx2*0.3333333333333333d0
|
|
dx4=dx*dx3*0.2500000000000000d0
|
|
dx5=dx*dx4*0.2000000000000000d0
|
|
dx6=dx*dx5*0.1666666666666667d0
|
|
s_s=norm*(boysval(1+ib)-boysval(2+ib)*dx +boysval(3+ib)*dx2-boysva
|
|
$l(4+ib)*dx3+boysval(5+ib)*dx4-boysval(6+ib)*dx5+boysval(7+ib)*dx6)
|
|
ttn0_1=norm*(boysval(2+ib)-boysval(3+ib)*dx +boysval(4+ib)*dx2-boy
|
|
$sval(5+ib)*dx3+boysval(6+ib)*dx4-boysval(7+ib)*dx5+boysval(8+ib)*d
|
|
$x6)
|
|
endif
|
|
alpx=alp*xpq
|
|
alpy=alp*ypq
|
|
alpz=alp*zpq
|
|
dcore(ij)=zpa*s_s-alpz*ttn0_1
|
|
dcore(ij+1)=ypa*s_s-alpy*ttn0_1
|
|
dcore(ij+2)=xpa*s_s-alpx*ttn0_1
|
|
#include "dfint_end_tc_uc.f"
|
|
|
|
subroutine p_p_tc_uc(
|
|
#include "dfint_beg_tc_uc.f"
|
|
real*8 dx,dx2,dx3,dx4,dx5,dx6
|
|
real*8 sarg,sarg2
|
|
integer ib,ntbp
|
|
real*8 tt0_0,cf1,cf2,alpx,alpy,alpz,alqx,alqy,alqz,s_s,p_s(3),ttn0
|
|
$_1,r2pq1
|
|
cf1=cf(1)
|
|
cf2=cf(2)
|
|
#include "dfint_mid_tc_uc.f"
|
|
if(arg.lt.1d-8) then
|
|
s_s=norm*0.3333333333333333d0
|
|
ttn0_1=norm*0.2000000000000000d0
|
|
elseif(arg.gt.74.d0) then
|
|
sarg=1.d0/dsqrt(arg)
|
|
sarg2=sarg*sarg
|
|
sarg=sarg**3
|
|
s_s=norm*cf1*sarg
|
|
sarg=sarg*sarg2
|
|
ttn0_1=norm*cf2*sarg
|
|
else
|
|
ntbp=nint(arg*20.d0)
|
|
ib=ntbp*(nmboys+1)
|
|
dx=arg-dfloat(ntbp)*0.05d0
|
|
dx2=dx*dx*0.5000000000000000d0
|
|
dx3=dx*dx2*0.3333333333333333d0
|
|
dx4=dx*dx3*0.2500000000000000d0
|
|
dx5=dx*dx4*0.2000000000000000d0
|
|
dx6=dx*dx5*0.1666666666666667d0
|
|
s_s=norm*(boysval(2+ib)-boysval(3+ib)*dx +boysval(4+ib)*dx2-boysva
|
|
$l(5+ib)*dx3+boysval(6+ib)*dx4-boysval(7+ib)*dx5+boysval(8+ib)*dx6)
|
|
ttn0_1=norm*(boysval(3+ib)-boysval(4+ib)*dx +boysval(5+ib)*dx2-boy
|
|
$sval(6+ib)*dx3+boysval(7+ib)*dx4-boysval(8+ib)*dx5+boysval(9+ib)*d
|
|
$x6)
|
|
endif
|
|
alqx=alq*xpq
|
|
alqy=alq*ypq
|
|
alqz=alq*zpq
|
|
alpx=alp*xpq
|
|
alpy=alp*ypq
|
|
alpz=alp*zpq
|
|
p_s(1)=zpa*s_s-alpz*ttn0_1
|
|
p_s(2)=ypa*s_s-alpy*ttn0_1
|
|
p_s(3)=xpa*s_s-alpx*ttn0_1
|
|
r2pq1=0.5d0*psq
|
|
dcore(ij+0)=alqz*p_s(1)+r2pq1*s_s
|
|
dcore(ij+1)=alqy*p_s(1)
|
|
dcore(ij+2)=alqx*p_s(1)
|
|
dcore(ij+3)=alqz*p_s(2)
|
|
dcore(ij+4)=alqy*p_s(2)+r2pq1*s_s
|
|
dcore(ij+5)=alqx*p_s(2)
|
|
dcore(ij+6)=alqz*p_s(3)
|
|
dcore(ij+7)=alqy*p_s(3)
|
|
dcore(ij+8)=alqx*p_s(3)+r2pq1*s_s
|
|
#include "dfint_end_tc_uc.f"
|
|
|
|
subroutine p_d_tc_uc(
|
|
#include "dfint_beg_tc_uc.f"
|
|
real*8 dx,dx2,dx3,dx4,dx5,dx6
|
|
real*8 sarg,sarg2
|
|
integer ib,ntbp
|
|
real*8 tt0_0,cf2,cf3,alpx,alpy,alpz,alqx,alqy,alqz,s_s,p_s(3),ttn0
|
|
$_1,s_p(3),p_p(9),p_d(18),r2pq1,r2pq(1)
|
|
cf2=cf(2)
|
|
cf3=cf(3)
|
|
#include "dfint_mid_tc_uc.f"
|
|
if(arg.lt.1d-8) then
|
|
s_s=norm*0.2000000000000000d0
|
|
ttn0_1=norm*0.1428571428571428d0
|
|
elseif(arg.gt.74.d0) then
|
|
sarg=1.d0/dsqrt(arg)
|
|
sarg2=sarg*sarg
|
|
sarg=sarg**5
|
|
s_s=norm*cf2*sarg
|
|
sarg=sarg*sarg2
|
|
ttn0_1=norm*cf3*sarg
|
|
else
|
|
ntbp=nint(arg*20.d0)
|
|
ib=ntbp*(nmboys+1)
|
|
dx=arg-dfloat(ntbp)*0.05d0
|
|
dx2=dx*dx*0.5000000000000000d0
|
|
dx3=dx*dx2*0.3333333333333333d0
|
|
dx4=dx*dx3*0.2500000000000000d0
|
|
dx5=dx*dx4*0.2000000000000000d0
|
|
dx6=dx*dx5*0.1666666666666667d0
|
|
s_s=norm*(boysval(3+ib)-boysval(4+ib)*dx +boysval(5+ib)*dx2-boysva
|
|
$l(6+ib)*dx3+boysval(7+ib)*dx4-boysval(8+ib)*dx5+boysval(9+ib)*dx6)
|
|
ttn0_1=norm*(boysval(4+ib)-boysval(5+ib)*dx +boysval(6+ib)*dx2-boy
|
|
$sval(7+ib)*dx3+boysval(8+ib)*dx4-boysval(9+ib)*dx5+boysval(10+ib)*
|
|
$dx6)
|
|
endif
|
|
alqx=alq*xpq
|
|
alqy=alq*ypq
|
|
alqz=alq*zpq
|
|
alpx=alp*xpq
|
|
alpy=alp*ypq
|
|
alpz=alp*zpq
|
|
p_s(1)=zpa*s_s-alpz*ttn0_1
|
|
p_s(2)=ypa*s_s-alpy*ttn0_1
|
|
p_s(3)=xpa*s_s-alpx*ttn0_1
|
|
r2pq1=0.5d0*psq
|
|
s_p(1)=alqz*s_s
|
|
s_p(2)=alqy*s_s
|
|
s_p(3)=alqx*s_s
|
|
p_p(1)=alqz*p_s(1)+r2pq1*s_s
|
|
p_p(2:3)=alqz*p_s(2:3)
|
|
p_p(4)=alqy*p_s(1)
|
|
p_p(5)=alqy*p_s(2)+r2pq1*s_s
|
|
p_p(6)=alqy*p_s(3)
|
|
p_p(7:8)=alqx*p_s(1:2)
|
|
p_p(9)=alqx*p_s(3)+r2pq1*s_s
|
|
p_d(1)=alqz*p_p(1)+r2pq1*s_p(1)
|
|
p_d(2:3)=alqz*p_p(2:3)
|
|
p_d(4)=alqy*p_p(1)
|
|
p_d(5:6)=alqz*p_p(5:6)
|
|
p_d(7)=alqy*p_p(4)
|
|
p_d(8)=alqy*p_p(5)+r2pq1*s_p(2)
|
|
p_d(9)=alqy*p_p(6)
|
|
p_d(10)=alqx*p_p(1)
|
|
p_d(11:12)=alqz*p_p(8:9)
|
|
p_d(13)=alqy*p_p(7)
|
|
p_d(14)=alqx*p_p(5)
|
|
p_d(15)=alqy*p_p(9)
|
|
p_d(16:17)=alqx*p_p(7:8)
|
|
p_d(18)=alqx*p_p(9)+r2pq1*s_p(3)
|
|
dcore(ij+0:ij+2)=p_d(13:15)*1.73205080756887697113d0
|
|
dcore(ij+3:ij+5)=p_d(4:6)*1.73205080756887697113d0
|
|
dcore(ij+6:ij+8)=p_d(1:3)+p_d(7:9)*(-0.50000000000000000000d0)+p_d
|
|
$(16:18)*(-0.50000000000000000000d0)
|
|
dcore(ij+9:ij+11)=p_d(10:12)*1.73205080756887697113d0
|
|
dcore(ij+12:ij+14)=p_d(7:9)*(-0.86602540378443848557d0)+p_d(16:18)
|
|
$*0.86602540378443848557d0
|
|
#include "dfint_end_tc_uc.f"
|
|
|
|
subroutine p_f_tc_uc(
|
|
#include "dfint_beg_tc_uc.f"
|
|
real*8 tt0_0,cf3,cf4
|
|
cf3=cf(3)
|
|
cf4=cf(4)
|
|
#include "dfint_mid_tc_uc.f"
|
|
call psf_int_IN
|
|
$(norm,arg,boysval,dcore(ij),alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,alq
|
|
$,psq,cf3,cf4)
|
|
#include "dfint_end_tc_uc.f"
|
|
|
|
subroutine p_g_tc_uc(
|
|
#include "dfint_beg_tc_uc.f"
|
|
real*8 tt0_0,cf4,cf5
|
|
cf4=cf(4)
|
|
cf5=cf(5)
|
|
#include "dfint_mid_tc_uc.f"
|
|
call psg_int_IN
|
|
$(norm,arg,boysval,dcore(ij),alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,alq
|
|
$,psq,cf4,cf5)
|
|
#include "dfint_end_tc_uc.f"
|
|
|
|
subroutine p_h_tc_uc(
|
|
#include "dfint_beg_tc_uc.f"
|
|
real*8 tt0_0,cf5,cf6
|
|
cf5=cf(5)
|
|
cf6=cf(6)
|
|
#include "dfint_mid_tc_uc.f"
|
|
call psh_int_IN
|
|
$(norm,arg,boysval,dcore(ij),alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,alq
|
|
$,psq,cf5,cf6)
|
|
#include "dfint_end_tc_uc.f"
|
|
|
|
subroutine p_i_tc_uc(
|
|
#include "dfint_beg_tc_uc.f"
|
|
real*8 tt0_0,cf6,cf7
|
|
cf6=cf(6)
|
|
cf7=cf(7)
|
|
#include "dfint_mid_tc_uc.f"
|
|
call psi_int_IN
|
|
$(norm,arg,boysval,dcore(ij),alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,alq
|
|
$,psq,cf6,cf7)
|
|
#include "dfint_end_tc_uc.f"
|
|
|
|
subroutine d_s_tc_uc(
|
|
#include "dfint_beg_tc_uc.f"
|
|
real*8 dx,dx2,dx3,dx4,dx5,dx6
|
|
real*8 sarg,sarg2
|
|
integer ib,ntbp
|
|
real*8 tt0_0,cf1,cf2,alpx,alpy,alpz,s_s,p_s(3),d_s(6),p_s1(3),ttn0
|
|
$_1,ttn0_2,rpd1
|
|
cf0=cf(0)
|
|
cf1=cf(1)
|
|
cf2=cf(2)
|
|
#include "dfint_mid_tc_uc.f"
|
|
if(arg.lt.1d-8) then
|
|
s_s=norm
|
|
ttn0_1=norm*0.3333333333333333d0
|
|
ttn0_2=norm*0.2000000000000000d0
|
|
elseif(arg.gt.74.d0) then
|
|
sarg=1.d0/dsqrt(arg)
|
|
sarg2=sarg*sarg
|
|
s_s=norm*cf0*sarg
|
|
sarg=sarg*sarg2
|
|
ttn0_1=norm*cf1*sarg
|
|
sarg=sarg*sarg2
|
|
ttn0_2=norm*cf2*sarg
|
|
else
|
|
ntbp=nint(arg*20.d0)
|
|
ib=ntbp*(nmboys+1)
|
|
dx=arg-dfloat(ntbp)*0.05d0
|
|
dx2=dx*dx*0.5000000000000000d0
|
|
dx3=dx*dx2*0.3333333333333333d0
|
|
dx4=dx*dx3*0.2500000000000000d0
|
|
dx5=dx*dx4*0.2000000000000000d0
|
|
dx6=dx*dx5*0.1666666666666667d0
|
|
s_s=norm*(boysval(1+ib)-boysval(2+ib)*dx +boysval(3+ib)*dx2-boysva
|
|
$l(4+ib)*dx3+boysval(5+ib)*dx4-boysval(6+ib)*dx5+boysval(7+ib)*dx6)
|
|
ttn0_1=norm*(boysval(2+ib)-boysval(3+ib)*dx +boysval(4+ib)*dx2-boy
|
|
$sval(5+ib)*dx3+boysval(6+ib)*dx4-boysval(7+ib)*dx5+boysval(8+ib)*d
|
|
$x6)
|
|
ttn0_2=norm*(boysval(3+ib)-boysval(4+ib)*dx +boysval(5+ib)*dx2-boy
|
|
$sval(6+ib)*dx3+boysval(7+ib)*dx4-boysval(8+ib)*dx5+boysval(9+ib)*d
|
|
$x6)
|
|
endif
|
|
alpx=alp*xpq
|
|
alpy=alp*ypq
|
|
alpz=alp*zpq
|
|
p_s1(3)=xpa*ttn0_1-alpx*ttn0_2
|
|
p_s1(2)=ypa*ttn0_1-alpy*ttn0_2
|
|
p_s1(1)=zpa*ttn0_1-alpz*ttn0_2
|
|
p_s(1)=zpa*s_s-alpz*ttn0_1
|
|
p_s(2)=ypa*s_s-alpy*ttn0_1
|
|
p_s(3)=xpa*s_s-alpx*ttn0_1
|
|
rpd1=rp*(s_s-alp*ttn0_1)
|
|
d_s(1)=zpa*p_s(1)-alpz*p_s1(1)+rpd1
|
|
d_s(2)=zpa*p_s(2)-alpz*p_s1(2)
|
|
d_s(3)=ypa*p_s(2)-alpy*p_s1(2)+rpd1
|
|
d_s(4)=zpa*p_s(3)-alpz*p_s1(3)
|
|
d_s(5)=ypa*p_s(3)-alpy*p_s1(3)
|
|
d_s(6)=xpa*p_s(3)-alpx*p_s1(3)+rpd1
|
|
dcore(ij+0)=d_s(5)*1.73205080756887697113d0
|
|
dcore(ij+1)=d_s(2)*1.73205080756887697113d0
|
|
dcore(ij+2)=d_s(1)+d_s(3)*(-0.50000000000000000000d0)+d_s(6)*(-0.5
|
|
$0000000000000000000d0)
|
|
dcore(ij+3)=d_s(4)*1.73205080756887697113d0
|
|
dcore(ij+4)=d_s(3)*(-0.86602540378443848557d0)+d_s(6)*0.8660254037
|
|
$8443848557d0
|
|
#include "dfint_end_tc_uc.f"
|
|
|
|
subroutine d_p_tc_uc(
|
|
#include "dfint_beg_tc_uc.f"
|
|
real*8 dx,dx2,dx3,dx4,dx5,dx6
|
|
real*8 sarg,sarg2
|
|
integer ib,ntbp
|
|
real*8 tt0_0,cf1,cf2,cf3,alpx,alpy,alpz,alqx,alqy,alqz,s_s,p_s(3),
|
|
$d_s(6),p_s1(3),ttn0_1,ttn0_2,tt(18),r2pq1,r2pq2,rpd1
|
|
cf1=cf(1)
|
|
cf2=cf(2)
|
|
cf3=cf(3)
|
|
#include "dfint_mid_tc_uc.f"
|
|
if(arg.lt.1d-8) then
|
|
s_s=norm*0.3333333333333333d0
|
|
ttn0_1=norm*0.2000000000000000d0
|
|
ttn0_2=norm*0.1428571428571428d0
|
|
elseif(arg.gt.74.d0) then
|
|
sarg=1.d0/dsqrt(arg)
|
|
sarg2=sarg*sarg
|
|
sarg=sarg**3
|
|
s_s=norm*cf1*sarg
|
|
sarg=sarg*sarg2
|
|
ttn0_1=norm*cf2*sarg
|
|
sarg=sarg*sarg2
|
|
ttn0_2=norm*cf3*sarg
|
|
else
|
|
ntbp=nint(arg*20.d0)
|
|
ib=ntbp*(nmboys+1)
|
|
dx=arg-dfloat(ntbp)*0.05d0
|
|
dx2=dx*dx*0.5000000000000000d0
|
|
dx3=dx*dx2*0.3333333333333333d0
|
|
dx4=dx*dx3*0.2500000000000000d0
|
|
dx5=dx*dx4*0.2000000000000000d0
|
|
dx6=dx*dx5*0.1666666666666667d0
|
|
s_s=norm*(boysval(2+ib)-boysval(3+ib)*dx +boysval(4+ib)*dx2-boysva
|
|
$l(5+ib)*dx3+boysval(6+ib)*dx4-boysval(7+ib)*dx5+boysval(8+ib)*dx6)
|
|
ttn0_1=norm*(boysval(3+ib)-boysval(4+ib)*dx +boysval(5+ib)*dx2-boy
|
|
$sval(6+ib)*dx3+boysval(7+ib)*dx4-boysval(8+ib)*dx5+boysval(9+ib)*d
|
|
$x6)
|
|
ttn0_2=norm*(boysval(4+ib)-boysval(5+ib)*dx +boysval(6+ib)*dx2-boy
|
|
$sval(7+ib)*dx3+boysval(8+ib)*dx4-boysval(9+ib)*dx5+boysval(10+ib)*
|
|
$dx6)
|
|
endif
|
|
alqx=alq*xpq
|
|
alqy=alq*ypq
|
|
alqz=alq*zpq
|
|
alpx=alp*xpq
|
|
alpy=alp*ypq
|
|
alpz=alp*zpq
|
|
p_s1(3)=xpa*ttn0_1-alpx*ttn0_2
|
|
p_s1(2)=ypa*ttn0_1-alpy*ttn0_2
|
|
p_s1(1)=zpa*ttn0_1-alpz*ttn0_2
|
|
p_s(1)=zpa*s_s-alpz*ttn0_1
|
|
p_s(2)=ypa*s_s-alpy*ttn0_1
|
|
p_s(3)=xpa*s_s-alpx*ttn0_1
|
|
rpd1=rp*(s_s-alp*ttn0_1)
|
|
d_s(1)=zpa*p_s(1)-alpz*p_s1(1)+rpd1
|
|
d_s(2)=zpa*p_s(2)-alpz*p_s1(2)
|
|
d_s(3)=ypa*p_s(2)-alpy*p_s1(2)+rpd1
|
|
d_s(4)=zpa*p_s(3)-alpz*p_s1(3)
|
|
d_s(5)=ypa*p_s(3)-alpy*p_s1(3)
|
|
d_s(6)=xpa*p_s(3)-alpx*p_s1(3)+rpd1
|
|
r2pq1=0.5d0*psq
|
|
r2pq2=2.d0*r2pq1
|
|
tt(1)=alqz*d_s(1)+r2pq2*p_s(1)
|
|
tt(2)=alqy*d_s(1)
|
|
tt(3)=alqx*d_s(1)
|
|
tt(4)=alqz*d_s(2)+r2pq1*p_s(2)
|
|
tt(5)=alqy*d_s(2)+r2pq1*p_s(1)
|
|
tt(6)=alqx*d_s(2)
|
|
tt(7)=alqz*d_s(3)
|
|
tt(8)=alqy*d_s(3)+r2pq2*p_s(2)
|
|
tt(9)=alqx*d_s(3)
|
|
tt(10)=alqz*d_s(4)+r2pq1*p_s(3)
|
|
tt(11)=alqy*d_s(4)
|
|
tt(12)=alqx*d_s(4)+r2pq1*p_s(1)
|
|
tt(13)=alqz*d_s(5)
|
|
tt(14)=alqy*d_s(5)+r2pq1*p_s(3)
|
|
tt(15)=alqx*d_s(5)+r2pq1*p_s(2)
|
|
tt(16)=alqz*d_s(6)
|
|
tt(17)=alqy*d_s(6)
|
|
tt(18)=alqx*d_s(6)+r2pq2*p_s(3)
|
|
dcore(ij+0:ij+2)=tt(13:15)*1.73205080756887697113d0
|
|
dcore(ij+3:ij+5)=tt(4:6)*1.73205080756887697113d0
|
|
dcore(ij+6:ij+8)=tt(1:3)+tt(7:9)*(-0.50000000000000000000d0)+tt(16
|
|
$:18)*(-0.50000000000000000000d0)
|
|
dcore(ij+9:ij+11)=tt(10:12)*1.73205080756887697113d0
|
|
dcore(ij+12:ij+14)=tt(7:9)*(-0.86602540378443848557d0)+tt(16:18)*0
|
|
$.86602540378443848557d0
|
|
#include "dfint_end_tc_uc.f"
|
|
|
|
subroutine d_d_tc_uc(
|
|
#include "dfint_beg_tc_uc.f"
|
|
real*8 dx,dx2,dx3,dx4,dx5,dx6
|
|
real*8 sarg,sarg2
|
|
integer ib,ntbp,ki,ii
|
|
real*8 tt0_0,cf2,cf3,cf4,alpx,alpy,alpz,alqx,alqy,alqz,s_s,p_s(3),
|
|
$d_s(6),p_s1(3),ttn0_1,ttn0_2,p_p(9),d_p(18),d_d(36),spk(30),spi(30
|
|
$),r2pq1,r2pq(2),rr2pq(2),rpd1
|
|
cf2=cf(2)
|
|
cf3=cf(3)
|
|
cf4=cf(4)
|
|
#include "dfint_mid_tc_uc.f"
|
|
if(arg.lt.1d-8) then
|
|
s_s=norm*0.2000000000000000d0
|
|
ttn0_1=norm*0.1428571428571428d0
|
|
ttn0_2=norm*0.1111111111111111d0
|
|
elseif(arg.gt.74.d0) then
|
|
sarg=1.d0/dsqrt(arg)
|
|
sarg2=sarg*sarg
|
|
sarg=sarg**5
|
|
s_s=norm*cf2*sarg
|
|
sarg=sarg*sarg2
|
|
ttn0_1=norm*cf3*sarg
|
|
sarg=sarg*sarg2
|
|
ttn0_2=norm*cf4*sarg
|
|
else
|
|
ntbp=nint(arg*20.d0)
|
|
ib=ntbp*(nmboys+1)
|
|
dx=arg-dfloat(ntbp)*0.05d0
|
|
dx2=dx*dx*0.5000000000000000d0
|
|
dx3=dx*dx2*0.3333333333333333d0
|
|
dx4=dx*dx3*0.2500000000000000d0
|
|
dx5=dx*dx4*0.2000000000000000d0
|
|
dx6=dx*dx5*0.1666666666666667d0
|
|
s_s=norm*(boysval(3+ib)-boysval(4+ib)*dx +boysval(5+ib)*dx2-boysva
|
|
$l(6+ib)*dx3+boysval(7+ib)*dx4-boysval(8+ib)*dx5+boysval(9+ib)*dx6)
|
|
ttn0_1=norm*(boysval(4+ib)-boysval(5+ib)*dx +boysval(6+ib)*dx2-boy
|
|
$sval(7+ib)*dx3+boysval(8+ib)*dx4-boysval(9+ib)*dx5+boysval(10+ib)*
|
|
$dx6)
|
|
ttn0_2=norm*(boysval(5+ib)-boysval(6+ib)*dx +boysval(7+ib)*dx2-boy
|
|
$sval(8+ib)*dx3+boysval(9+ib)*dx4-boysval(10+ib)*dx5+boysval(11+ib)
|
|
$*dx6)
|
|
endif
|
|
alqx=alq*xpq
|
|
alqy=alq*ypq
|
|
alqz=alq*zpq
|
|
alpx=alp*xpq
|
|
alpy=alp*ypq
|
|
alpz=alp*zpq
|
|
p_s1(3)=xpa*ttn0_1-alpx*ttn0_2
|
|
p_s1(2)=ypa*ttn0_1-alpy*ttn0_2
|
|
p_s1(1)=zpa*ttn0_1-alpz*ttn0_2
|
|
p_s(1)=zpa*s_s-alpz*ttn0_1
|
|
p_s(2)=ypa*s_s-alpy*ttn0_1
|
|
p_s(3)=xpa*s_s-alpx*ttn0_1
|
|
rpd1=rp*(s_s-alp*ttn0_1)
|
|
d_s(1)=zpa*p_s(1)-alpz*p_s1(1)+rpd1
|
|
d_s(2)=zpa*p_s(2)-alpz*p_s1(2)
|
|
d_s(3)=ypa*p_s(2)-alpy*p_s1(2)+rpd1
|
|
d_s(4)=zpa*p_s(3)-alpz*p_s1(3)
|
|
d_s(5)=ypa*p_s(3)-alpy*p_s1(3)
|
|
d_s(6)=xpa*p_s(3)-alpx*p_s1(3)+rpd1
|
|
r2pq(1)=0.5d0*psq
|
|
r2pq(2)=2.d0*r2pq(1)
|
|
rr2pq(2)=r2pq(1)
|
|
rr2pq(1)=r2pq(2)
|
|
p_p(1)=alqz*p_s(1)+r2pq(1)*s_s
|
|
p_p(2:3)=alqz*p_s(2:3)
|
|
p_p(4)=alqy*p_s(1)
|
|
p_p(5)=alqy*p_s(2)+r2pq(1)*s_s
|
|
p_p(6)=alqy*p_s(3)
|
|
p_p(7:8)=alqx*p_s(1:2)
|
|
p_p(9)=alqx*p_s(3)+r2pq(1)*s_s
|
|
d_p(1:2)=alqz*d_s(1:2)+rr2pq(1:2)*p_s(1:2)
|
|
d_p(3)=alqz*d_s(3)
|
|
d_p(4)=alqz*d_s(4)+r2pq(1)*p_s(3)
|
|
d_p(5:6)=alqz*d_s(5:6)
|
|
d_p(7)=alqy*d_s(1)
|
|
d_p(8:9)=alqy*d_s(2:3)+r2pq(1:2)*p_s(1:2)
|
|
d_p(10)=alqy*d_s(4)
|
|
d_p(11)=alqy*d_s(5)+r2pq(1)*p_s(3)
|
|
d_p(12)=alqy*d_s(6)
|
|
d_p(13:15)=alqx*d_s(1:3)
|
|
d_p(16:17)=alqx*d_s(4:5)+r2pq(1)*p_s(1:2)
|
|
d_p(18)=alqx*d_s(6)+r2pq(2)*p_s(3)
|
|
d_d(1:2)=alqz*d_p(1:2)+rr2pq(1:2)*p_p(1:2)
|
|
d_d(3)=alqz*d_p(3)
|
|
d_d(4)=alqz*d_p(4)+r2pq(1)*p_p(3)
|
|
d_d(5:6)=alqz*d_p(5:6)
|
|
d_d(7)=alqy*d_p(1)
|
|
d_d(8)=alqz*d_p(8)+r2pq(1)*p_p(5)
|
|
d_d(9)=alqz*d_p(9)
|
|
d_d(10)=alqy*d_p(4)
|
|
d_d(11:12)=alqz*d_p(11:12)
|
|
d_d(13)=alqy*d_p(7)
|
|
d_d(14:15)=alqy*d_p(8:9)+r2pq(1:2)*p_p(4:5)
|
|
d_d(16)=alqy*d_p(10)
|
|
d_d(17)=alqy*d_p(11)+r2pq(1)*p_p(6)
|
|
d_d(18)=alqy*d_p(12)
|
|
d_d(19:20)=alqx*d_p(1:2)
|
|
d_d(21)=alqz*d_p(15)
|
|
d_d(22)=alqz*d_p(16)+r2pq(1)*p_p(9)
|
|
d_d(23:24)=alqz*d_p(17:18)
|
|
d_d(25)=alqy*d_p(13)
|
|
d_d(26:27)=alqx*d_p(8:9)
|
|
d_d(28)=alqy*d_p(16)
|
|
d_d(29)=alqy*d_p(17)+r2pq(1)*p_p(9)
|
|
d_d(30)=alqy*d_p(18)
|
|
d_d(31:33)=alqx*d_p(13:15)
|
|
d_d(34:35)=alqx*d_p(16:17)+r2pq(1)*p_p(7:8)
|
|
d_d(36)=alqx*d_p(18)+r2pq(2)*p_p(9)
|
|
spk(1:6)=d_d(25:30)*1.73205080756887697113d0
|
|
spk(7:12)=d_d(7:12)*1.73205080756887697113d0
|
|
spk(13:18)=d_d(1:6)+d_d(13:18)*(-0.50000000000000000000d0)+d_d(31:
|
|
$36)*(-0.50000000000000000000d0)
|
|
spk(19:24)=d_d(19:24)*1.73205080756887697113d0
|
|
spk(25:30)=d_d(13:18)*(-0.86602540378443848557d0)+d_d(31:36)*0.866
|
|
$02540378443848557d0
|
|
do ii=1,5
|
|
do ki=1,6
|
|
spi((ki-1)*5+ii)=spk((ii-1)*6+ki)
|
|
enddo
|
|
enddo
|
|
dcore(ij+0:ij+4)=spi(21:25)*1.73205080756887697113d0
|
|
dcore(ij+5:ij+9)=spi(6:10)*1.73205080756887697113d0
|
|
dcore(ij+10:ij+14)=spi(1:5)+spi(11:15)*(-0.50000000000000000000d0)
|
|
$+spi(26:30)*(-0.50000000000000000000d0)
|
|
dcore(ij+15:ij+19)=spi(16:20)*1.73205080756887697113d0
|
|
dcore(ij+20:ij+24)=spi(11:15)*(-0.86602540378443848557d0)+spi(26:3
|
|
$0)*0.86602540378443848557d0
|
|
#include "dfint_end_tc_uc.f"
|
|
|
|
subroutine d_f_tc_uc(
|
|
#include "dfint_beg_tc_uc.f"
|
|
real*8 tt0_0,cf3,cf4,cf5
|
|
cf3=cf(3)
|
|
cf4=cf(4)
|
|
cf5=cf(5)
|
|
#include "dfint_mid_tc_uc.f"
|
|
call dsf_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf3,cf4,cf5)
|
|
#include "dfint_end_tc_uc.f"
|
|
|
|
subroutine d_g_tc_uc(
|
|
#include "dfint_beg_tc_uc.f"
|
|
real*8 tt0_0,cf4,cf5,cf6
|
|
cf4=cf(4)
|
|
cf5=cf(5)
|
|
cf6=cf(6)
|
|
#include "dfint_mid_tc_uc.f"
|
|
call dsg_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf4,cf5,cf6)
|
|
#include "dfint_end_tc_uc.f"
|
|
|
|
subroutine d_h_tc_uc(
|
|
#include "dfint_beg_tc_uc.f"
|
|
real*8 tt0_0,cf5,cf6,cf7
|
|
cf5=cf(5)
|
|
cf6=cf(6)
|
|
cf7=cf(7)
|
|
#include "dfint_mid_tc_uc.f"
|
|
call dsh_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf5,cf6,cf7)
|
|
#include "dfint_end_tc_uc.f"
|
|
|
|
subroutine d_i_tc_uc(
|
|
#include "dfint_beg_tc_uc.f"
|
|
real*8 tt0_0,cf6,cf7,cf8
|
|
cf6=cf(6)
|
|
cf7=cf(7)
|
|
cf8=cf(8)
|
|
#include "dfint_mid_tc_uc.f"
|
|
call dsi_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf6,cf7,cf8)
|
|
#include "dfint_end_tc_uc.f"
|
|
|
|
subroutine f_s_tc_uc(
|
|
#include "dfint_beg_tc_uc.f"
|
|
real*8 dx,dx2,dx3,dx4,dx5,dx6
|
|
real*8 sarg,sarg2
|
|
integer ib,ntbp
|
|
real*8 tt0_0,cf1,cf2,cf3,alpx,alpy,alpz,s_s,p_s(3),d_s(6),f_s(10),
|
|
$p_s1(3),p_s2(3),d_s1(6),ttn0_1,ttn0_2,ttn0_3,rpd1
|
|
cf0=cf(0)
|
|
cf1=cf(1)
|
|
cf2=cf(2)
|
|
cf3=cf(3)
|
|
#include "dfint_mid_tc_uc.f"
|
|
if(arg.lt.1d-8) then
|
|
s_s=norm
|
|
ttn0_1=norm*0.3333333333333333d0
|
|
ttn0_2=norm*0.2000000000000000d0
|
|
ttn0_3=norm*0.1428571428571428d0
|
|
elseif(arg.gt.74.d0) then
|
|
sarg=1.d0/dsqrt(arg)
|
|
sarg2=sarg*sarg
|
|
s_s=norm*cf0*sarg
|
|
sarg=sarg*sarg2
|
|
ttn0_1=norm*cf1*sarg
|
|
sarg=sarg*sarg2
|
|
ttn0_2=norm*cf2*sarg
|
|
sarg=sarg*sarg2
|
|
ttn0_3=norm*cf3*sarg
|
|
else
|
|
ntbp=nint(arg*20.d0)
|
|
ib=ntbp*(nmboys+1)
|
|
dx=arg-dfloat(ntbp)*0.05d0
|
|
dx2=dx*dx*0.5000000000000000d0
|
|
dx3=dx*dx2*0.3333333333333333d0
|
|
dx4=dx*dx3*0.2500000000000000d0
|
|
dx5=dx*dx4*0.2000000000000000d0
|
|
dx6=dx*dx5*0.1666666666666667d0
|
|
s_s=norm*(boysval(1+ib)-boysval(2+ib)*dx +boysval(3+ib)*dx2-boysva
|
|
$l(4+ib)*dx3+boysval(5+ib)*dx4-boysval(6+ib)*dx5+boysval(7+ib)*dx6)
|
|
ttn0_1=norm*(boysval(2+ib)-boysval(3+ib)*dx +boysval(4+ib)*dx2-boy
|
|
$sval(5+ib)*dx3+boysval(6+ib)*dx4-boysval(7+ib)*dx5+boysval(8+ib)*d
|
|
$x6)
|
|
ttn0_2=norm*(boysval(3+ib)-boysval(4+ib)*dx +boysval(5+ib)*dx2-boy
|
|
$sval(6+ib)*dx3+boysval(7+ib)*dx4-boysval(8+ib)*dx5+boysval(9+ib)*d
|
|
$x6)
|
|
ttn0_3=norm*(boysval(4+ib)-boysval(5+ib)*dx +boysval(6+ib)*dx2-boy
|
|
$sval(7+ib)*dx3+boysval(8+ib)*dx4-boysval(9+ib)*dx5+boysval(10+ib)*
|
|
$dx6)
|
|
endif
|
|
alpx=alp*xpq
|
|
alpy=alp*ypq
|
|
alpz=alp*zpq
|
|
p_s2(3)=xpa*ttn0_2-alpx*ttn0_3
|
|
p_s2(2)=ypa*ttn0_2-alpy*ttn0_3
|
|
p_s2(1)=zpa*ttn0_2-alpz*ttn0_3
|
|
p_s1(3)=xpa*ttn0_1-alpx*ttn0_2
|
|
p_s1(2)=ypa*ttn0_1-alpy*ttn0_2
|
|
p_s1(1)=zpa*ttn0_1-alpz*ttn0_2
|
|
p_s(1)=zpa*s_s-alpz*ttn0_1
|
|
p_s(2)=ypa*s_s-alpy*ttn0_1
|
|
p_s(3)=xpa*s_s-alpx*ttn0_1
|
|
rpd1=rp*(ttn0_1-alp*ttn0_2)
|
|
d_s1(1)=zpa*p_s1(1)-alpz*p_s2(1)+rpd1
|
|
d_s1(3)=ypa*p_s1(2)-alpy*p_s2(2)+rpd1
|
|
d_s1(5)=ypa*p_s1(3)-alpy*p_s2(3)
|
|
d_s1(6)=xpa*p_s1(3)-alpx*p_s2(3)+rpd1
|
|
rpd1=rp*(s_s-alp*ttn0_1)
|
|
d_s(1)=zpa*p_s(1)-alpz*p_s1(1)+rpd1
|
|
d_s(3)=ypa*p_s(2)-alpy*p_s1(2)+rpd1
|
|
d_s(5)=ypa*p_s(3)-alpy*p_s1(3)
|
|
d_s(6)=xpa*p_s(3)-alpx*p_s1(3)+rpd1
|
|
f_s(1)=zpa*d_s(1)-alpz*d_s1(1)+2.d0*rp*(p_s(1)-alp*p_s1(1))
|
|
f_s(2)=ypa*d_s(1)-alpy*d_s1(1)
|
|
f_s(3)=zpa*d_s(3)-alpz*d_s1(3)
|
|
f_s(4)=ypa*d_s(3)-alpy*d_s1(3)+2.d0*rp*(p_s(2)-alp*p_s1(2))
|
|
f_s(5)=xpa*d_s(1)-alpx*d_s1(1)
|
|
f_s(6)=zpa*d_s(5)-alpz*d_s1(5)
|
|
f_s(7)=xpa*d_s(3)-alpx*d_s1(3)
|
|
f_s(8)=zpa*d_s(6)-alpz*d_s1(6)
|
|
f_s(9)=ypa*d_s(6)-alpy*d_s1(6)
|
|
f_s(10)=xpa*d_s(6)-alpx*d_s1(6)+2.d0*rp*(p_s(3)-alp*p_s1(3))
|
|
dcore(ij+0)=f_s(4)*(-0.79056941504209476967d0)+f_s(9)*2.3717082451
|
|
$2628453107d0
|
|
dcore(ij+1)=f_s(6)*3.87298334620741657730d0
|
|
dcore(ij+2)=f_s(2)*2.44948974278317788134d0+f_s(4)*(-0.61237243569
|
|
$579447033d0)+f_s(9)*(-0.61237243569579447033d0)
|
|
dcore(ij+3)=f_s(1)+f_s(3)*(-1.50000000000000000000d0)+f_s(8)*(-1.5
|
|
$0000000000000000000d0)
|
|
dcore(ij+4)=f_s(5)*2.44948974278317788134d0+f_s(7)*(-0.61237243569
|
|
$579447033d0)+f_s(10)*(-0.61237243569579447033d0)
|
|
dcore(ij+5)=f_s(3)*(-1.93649167310370828865d0)+f_s(8)*1.9364916731
|
|
$0370828865d0
|
|
dcore(ij+6)=f_s(7)*(-2.37170824512628453107d0)+f_s(10)*0.790569415
|
|
$04209476967d0
|
|
#include "dfint_end_tc_uc.f"
|
|
|
|
subroutine f_p_tc_uc(
|
|
#include "dfint_beg_tc_uc.f"
|
|
real*8 tt0_0,cf1,cf2,cf3,cf4
|
|
cf1=cf(1)
|
|
cf2=cf(2)
|
|
cf3=cf(3)
|
|
cf4=cf(4)
|
|
#include "dfint_mid_tc_uc.f"
|
|
call fsp_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf1,cf2,cf3,cf4)
|
|
#include "dfint_end_tc_uc.f"
|
|
|
|
subroutine f_d_tc_uc(
|
|
#include "dfint_beg_tc_uc.f"
|
|
real*8 tt0_0,cf2,cf3,cf4,cf5
|
|
cf2=cf(2)
|
|
cf3=cf(3)
|
|
cf4=cf(4)
|
|
cf5=cf(5)
|
|
#include "dfint_mid_tc_uc.f"
|
|
call fsd_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf2,cf3,cf4,cf5)
|
|
#include "dfint_end_tc_uc.f"
|
|
|
|
subroutine f_f_tc_uc(
|
|
#include "dfint_beg_tc_uc.f"
|
|
real*8 tt0_0,cf3,cf4,cf5,cf6
|
|
cf3=cf(3)
|
|
cf4=cf(4)
|
|
cf5=cf(5)
|
|
cf6=cf(6)
|
|
#include "dfint_mid_tc_uc.f"
|
|
call fsf_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf3,cf4,cf5,cf6)
|
|
#include "dfint_end_tc_uc.f"
|
|
|
|
subroutine f_g_tc_uc(
|
|
#include "dfint_beg_tc_uc.f"
|
|
real*8 tt0_0,cf4,cf5,cf6,cf7
|
|
cf4=cf(4)
|
|
cf5=cf(5)
|
|
cf6=cf(6)
|
|
cf7=cf(7)
|
|
#include "dfint_mid_tc_uc.f"
|
|
call fsg_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf4,cf5,cf6,cf7)
|
|
#include "dfint_end_tc_uc.f"
|
|
|
|
subroutine f_h_tc_uc(
|
|
#include "dfint_beg_tc_uc.f"
|
|
real*8 tt0_0,cf5,cf6,cf7,cf8
|
|
cf5=cf(5)
|
|
cf6=cf(6)
|
|
cf7=cf(7)
|
|
cf8=cf(8)
|
|
#include "dfint_mid_tc_uc.f"
|
|
call fsh_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf5,cf6,cf7,cf8)
|
|
#include "dfint_end_tc_uc.f"
|
|
|
|
subroutine f_i_tc_uc(
|
|
#include "dfint_beg_tc_uc.f"
|
|
real*8 tt0_0,cf6,cf7,cf8,cf9
|
|
cf6=cf(6)
|
|
cf7=cf(7)
|
|
cf8=cf(8)
|
|
cf9=cf(9)
|
|
#include "dfint_mid_tc_uc.f"
|
|
call fsi_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf6,cf7,cf8,cf9)
|
|
#include "dfint_end_tc_uc.f"
|
|
|
|
subroutine g_s_tc_uc(
|
|
#include "dfint_beg_tc_uc.f"
|
|
real*8 dx,dx2,dx3,dx4,dx5,dx6
|
|
real*8 sarg,sarg2
|
|
integer ib,ntbp
|
|
real*8 tt0_0,cf1,cf2,cf3,cf4,alpx,alpy,alpz,s_s,p_s(3),d_s(6),f_s(
|
|
$10),g_s(15),p_s1(3),p_s2(3),p_s3(3),d_s1(6),d_s2(6),f_s1(10),ttn0_
|
|
$1,ttn0_2,ttn0_3,ttn0_4,rpd1,rpd2,rpd3
|
|
cf0=cf(0)
|
|
cf1=cf(1)
|
|
cf2=cf(2)
|
|
cf3=cf(3)
|
|
cf4=cf(4)
|
|
#include "dfint_mid_tc_uc.f"
|
|
if(arg.lt.1d-8) then
|
|
s_s=norm
|
|
ttn0_1=norm*0.3333333333333333d0
|
|
ttn0_2=norm*0.2000000000000000d0
|
|
ttn0_3=norm*0.1428571428571428d0
|
|
ttn0_4=norm*0.1111111111111111d0
|
|
elseif(arg.gt.74.d0) then
|
|
sarg=1.d0/dsqrt(arg)
|
|
sarg2=sarg*sarg
|
|
s_s=norm*cf0*sarg
|
|
sarg=sarg*sarg2
|
|
ttn0_1=norm*cf1*sarg
|
|
sarg=sarg*sarg2
|
|
ttn0_2=norm*cf2*sarg
|
|
sarg=sarg*sarg2
|
|
ttn0_3=norm*cf3*sarg
|
|
sarg=sarg*sarg2
|
|
ttn0_4=norm*cf4*sarg
|
|
else
|
|
ntbp=nint(arg*20.d0)
|
|
ib=ntbp*(nmboys+1)
|
|
dx=arg-dfloat(ntbp)*0.05d0
|
|
dx2=dx*dx*0.5000000000000000d0
|
|
dx3=dx*dx2*0.3333333333333333d0
|
|
dx4=dx*dx3*0.2500000000000000d0
|
|
dx5=dx*dx4*0.2000000000000000d0
|
|
dx6=dx*dx5*0.1666666666666667d0
|
|
s_s=norm*(boysval(1+ib)-boysval(2+ib)*dx +boysval(3+ib)*dx2-boysva
|
|
$l(4+ib)*dx3+boysval(5+ib)*dx4-boysval(6+ib)*dx5+boysval(7+ib)*dx6)
|
|
ttn0_1=norm*(boysval(2+ib)-boysval(3+ib)*dx +boysval(4+ib)*dx2-boy
|
|
$sval(5+ib)*dx3+boysval(6+ib)*dx4-boysval(7+ib)*dx5+boysval(8+ib)*d
|
|
$x6)
|
|
ttn0_2=norm*(boysval(3+ib)-boysval(4+ib)*dx +boysval(5+ib)*dx2-boy
|
|
$sval(6+ib)*dx3+boysval(7+ib)*dx4-boysval(8+ib)*dx5+boysval(9+ib)*d
|
|
$x6)
|
|
ttn0_3=norm*(boysval(4+ib)-boysval(5+ib)*dx +boysval(6+ib)*dx2-boy
|
|
$sval(7+ib)*dx3+boysval(8+ib)*dx4-boysval(9+ib)*dx5+boysval(10+ib)*
|
|
$dx6)
|
|
ttn0_4=norm*(boysval(5+ib)-boysval(6+ib)*dx +boysval(7+ib)*dx2-boy
|
|
$sval(8+ib)*dx3+boysval(9+ib)*dx4-boysval(10+ib)*dx5+boysval(11+ib)
|
|
$*dx6)
|
|
endif
|
|
alpx=alp*xpq
|
|
alpy=alp*ypq
|
|
alpz=alp*zpq
|
|
p_s3(3)=xpa*ttn0_3-alpx*ttn0_4
|
|
p_s3(2)=ypa*ttn0_3-alpy*ttn0_4
|
|
p_s3(1)=zpa*ttn0_3-alpz*ttn0_4
|
|
p_s2(3)=xpa*ttn0_2-alpx*ttn0_3
|
|
p_s2(2)=ypa*ttn0_2-alpy*ttn0_3
|
|
p_s2(1)=zpa*ttn0_2-alpz*ttn0_3
|
|
p_s1(3)=xpa*ttn0_1-alpx*ttn0_2
|
|
p_s1(2)=ypa*ttn0_1-alpy*ttn0_2
|
|
p_s1(1)=zpa*ttn0_1-alpz*ttn0_2
|
|
p_s(1)=zpa*s_s-alpz*ttn0_1
|
|
p_s(2)=ypa*s_s-alpy*ttn0_1
|
|
p_s(3)=xpa*s_s-alpx*ttn0_1
|
|
rpd1=rp*(ttn0_2-alp*ttn0_3)
|
|
d_s2(1)=zpa*p_s2(1)-alpz*p_s3(1)+rpd1
|
|
d_s2(3)=ypa*p_s2(2)-alpy*p_s3(2)+rpd1
|
|
d_s2(6)=xpa*p_s2(3)-alpx*p_s3(3)+rpd1
|
|
rpd1=rp*(ttn0_1-alp*ttn0_2)
|
|
d_s1(1)=zpa*p_s1(1)-alpz*p_s2(1)+rpd1
|
|
d_s1(3)=ypa*p_s1(2)-alpy*p_s2(2)+rpd1
|
|
d_s1(6)=xpa*p_s1(3)-alpx*p_s2(3)+rpd1
|
|
f_s1(1)=zpa*d_s1(1)-alpz*d_s2(1)+2.d0*rp*(p_s1(1)-alp*p_s2(1))
|
|
f_s1(3)=zpa*d_s1(3)-alpz*d_s2(3)
|
|
f_s1(4)=ypa*d_s1(3)-alpy*d_s2(3)+2.d0*rp*(p_s1(2)-alp*p_s2(2))
|
|
f_s1(5)=xpa*d_s1(1)-alpx*d_s2(1)
|
|
f_s1(9)=ypa*d_s1(6)-alpy*d_s2(6)
|
|
f_s1(10)=xpa*d_s1(6)-alpx*d_s2(6)+2.d0*rp*(p_s1(3)-alp*p_s2(3))
|
|
rpd1=rp*(s_s-alp*ttn0_1)
|
|
d_s(1)=zpa*p_s(1)-alpz*p_s1(1)+rpd1
|
|
d_s(3)=ypa*p_s(2)-alpy*p_s1(2)+rpd1
|
|
d_s(6)=xpa*p_s(3)-alpx*p_s1(3)+rpd1
|
|
f_s(1)=zpa*d_s(1)-alpz*d_s1(1)+2.d0*rp*(p_s(1)-alp*p_s1(1))
|
|
f_s(3)=zpa*d_s(3)-alpz*d_s1(3)
|
|
f_s(4)=ypa*d_s(3)-alpy*d_s1(3)+2.d0*rp*(p_s(2)-alp*p_s1(2))
|
|
f_s(5)=xpa*d_s(1)-alpx*d_s1(1)
|
|
f_s(9)=ypa*d_s(6)-alpy*d_s1(6)
|
|
f_s(10)=xpa*d_s(6)-alpx*d_s1(6)+2.d0*rp*(p_s(3)-alp*p_s1(3))
|
|
rpd1=rp*(d_s(1)-alp*d_s1(1))
|
|
rpd2=rp*(d_s(3)-alp*d_s1(3))
|
|
rpd3=rp*(d_s(6)-alp*d_s1(6))
|
|
g_s(1)=zpa*f_s(1)-alpz*f_s1(1)+3.d0*rpd1
|
|
g_s(2)=ypa*f_s(1)-alpy*f_s1(1)
|
|
g_s(3)=zpa*f_s(3)-alpz*f_s1(3)+rpd2
|
|
g_s(4)=zpa*f_s(4)-alpz*f_s1(4)
|
|
g_s(5)=ypa*f_s(4)-alpy*f_s1(4)+3.d0*rpd2
|
|
g_s(6)=xpa*f_s(1)-alpx*f_s1(1)
|
|
g_s(7)=ypa*f_s(5)-alpy*f_s1(5)
|
|
g_s(8)=xpa*f_s(3)-alpx*f_s1(3)
|
|
g_s(9)=xpa*f_s(4)-alpx*f_s1(4)
|
|
g_s(10)=xpa*f_s(5)-alpx*f_s1(5)+rpd1
|
|
g_s(11)=zpa*f_s(9)-alpz*f_s1(9)
|
|
g_s(12)=ypa*f_s(9)-alpy*f_s1(9)+rpd3
|
|
g_s(13)=zpa*f_s(10)-alpz*f_s1(10)
|
|
g_s(14)=ypa*f_s(10)-alpy*f_s1(10)
|
|
g_s(15)=xpa*f_s(10)-alpx*f_s1(10)+3.d0*rpd3
|
|
dcore(ij+0)=g_s(9)*(-2.95803989154980806475d0)+g_s(14)*2.958039891
|
|
$54980806475d0
|
|
dcore(ij+1)=g_s(4)*(-2.09165006633518890666d0)+g_s(11)*6.274950199
|
|
$00556627590d0
|
|
dcore(ij+2)=g_s(7)*6.70820393249936941515d0+g_s(9)*(-1.11803398874
|
|
$989490253d0)+g_s(14)*(-1.11803398874989490253d0)
|
|
dcore(ij+3)=g_s(2)*3.16227766016837907870d0+g_s(4)*(-2.37170824512
|
|
$628453107d0)+g_s(11)*(-2.37170824512628453107d0)
|
|
dcore(ij+4)=g_s(1)+g_s(3)*(-3.00000000000000000000d0)+g_s(5)*0.375
|
|
$00000000000000000d0+g_s(10)*(-3.00000000000000000000d0)+g_s(12)*0.
|
|
$75000000000000000000d0+g_s(15)*0.37500000000000000000d0
|
|
dcore(ij+5)=g_s(6)*3.16227766016837907870d0+g_s(8)*(-2.37170824512
|
|
$628453107d0)+g_s(13)*(-2.37170824512628453107d0)
|
|
dcore(ij+6)=g_s(3)*(-3.35410196624968470758d0)+g_s(5)*0.5590169943
|
|
$7494745126d0+g_s(10)*3.35410196624968470758d0+g_s(15)*(-0.55901699
|
|
$437494745126d0)
|
|
dcore(ij+7)=g_s(8)*(-6.27495019900556627590d0)+g_s(13)*2.091650066
|
|
$33518890666d0
|
|
dcore(ij+8)=g_s(5)*0.73950997288745201619d0+g_s(12)*(-4.4370598373
|
|
$2471231917d0)+g_s(15)*0.73950997288745201619d0
|
|
#include "dfint_end_tc_uc.f"
|
|
|
|
subroutine g_p_tc_uc(
|
|
#include "dfint_beg_tc_uc.f"
|
|
real*8 tt0_0,cf1,cf2,cf3,cf4,cf5
|
|
cf1=cf(1)
|
|
cf2=cf(2)
|
|
cf3=cf(3)
|
|
cf4=cf(4)
|
|
cf5=cf(5)
|
|
#include "dfint_mid_tc_uc.f"
|
|
call gsp_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf1,cf2,cf3,cf4,cf5)
|
|
#include "dfint_end_tc_uc.f"
|
|
|
|
subroutine g_d_tc_uc(
|
|
#include "dfint_beg_tc_uc.f"
|
|
real*8 tt0_0,cf2,cf3,cf4,cf5,cf6
|
|
cf2=cf(2)
|
|
cf3=cf(3)
|
|
cf4=cf(4)
|
|
cf5=cf(5)
|
|
cf6=cf(6)
|
|
#include "dfint_mid_tc_uc.f"
|
|
call gsd_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf2,cf3,cf4,cf5,cf6)
|
|
#include "dfint_end_tc_uc.f"
|
|
|
|
subroutine g_f_tc_uc(
|
|
#include "dfint_beg_tc_uc.f"
|
|
real*8 tt0_0,cf3,cf4,cf5,cf6,cf7
|
|
cf3=cf(3)
|
|
cf4=cf(4)
|
|
cf5=cf(5)
|
|
cf6=cf(6)
|
|
cf7=cf(7)
|
|
#include "dfint_mid_tc_uc.f"
|
|
call gsf_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf3,cf4,cf5,cf6,cf7)
|
|
#include "dfint_end_tc_uc.f"
|
|
|
|
subroutine g_g_tc_uc(
|
|
#include "dfint_beg_tc_uc.f"
|
|
real*8 tt0_0,cf4,cf5,cf6,cf7,cf8
|
|
cf4=cf(4)
|
|
cf5=cf(5)
|
|
cf6=cf(6)
|
|
cf7=cf(7)
|
|
cf8=cf(8)
|
|
#include "dfint_mid_tc_uc.f"
|
|
call gsg_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf4,cf5,cf6,cf7,cf8)
|
|
#include "dfint_end_tc_uc.f"
|
|
|
|
subroutine g_h_tc_uc(
|
|
#include "dfint_beg_tc_uc.f"
|
|
real*8 tt0_0,cf5,cf6,cf7,cf8,cf9
|
|
cf5=cf(5)
|
|
cf6=cf(6)
|
|
cf7=cf(7)
|
|
cf8=cf(8)
|
|
cf9=cf(9)
|
|
#include "dfint_mid_tc_uc.f"
|
|
call gsh_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf5,cf6,cf7,cf8,cf9)
|
|
#include "dfint_end_tc_uc.f"
|
|
|
|
subroutine g_i_tc_uc(
|
|
#include "dfint_beg_tc_uc.f"
|
|
real*8 tt0_0,cf6,cf7,cf8,cf9,cf10
|
|
cf6=cf(6)
|
|
cf7=cf(7)
|
|
cf8=cf(8)
|
|
cf9=cf(9)
|
|
cf10=cf(10)
|
|
#include "dfint_mid_tc_uc.f"
|
|
call gsi_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf6,cf7,cf8,cf9,cf10)
|
|
#include "dfint_end_tc_uc.f"
|
|
|
|
subroutine h_s_tc_uc(
|
|
#include "dfint_beg_tc_uc.f"
|
|
real*8 dx,dx2,dx3,dx4,dx5,dx6
|
|
real*8 sarg,sarg2
|
|
integer ib,ntbp
|
|
real*8 tt0_0,cf1,cf2,cf3,cf4,cf5,s_s,ttn0_1,ttn0_2,ttn0_3,ttn0_4,t
|
|
$tn0_5
|
|
cf0=cf(0)
|
|
cf1=cf(1)
|
|
cf2=cf(2)
|
|
cf3=cf(3)
|
|
cf4=cf(4)
|
|
cf5=cf(5)
|
|
#include "dfint_mid_tc_uc.f"
|
|
if(arg.lt.1d-8) then
|
|
s_s=norm
|
|
ttn0_1=norm*0.3333333333333333d0
|
|
ttn0_2=norm*0.2000000000000000d0
|
|
ttn0_3=norm*0.1428571428571428d0
|
|
ttn0_4=norm*0.1111111111111111d0
|
|
ttn0_5=norm*0.0909090909090909d0
|
|
elseif(arg.gt.74.d0) then
|
|
sarg=1.d0/dsqrt(arg)
|
|
sarg2=sarg*sarg
|
|
s_s=norm*cf0*sarg
|
|
sarg=sarg*sarg2
|
|
ttn0_1=norm*cf1*sarg
|
|
sarg=sarg*sarg2
|
|
ttn0_2=norm*cf2*sarg
|
|
sarg=sarg*sarg2
|
|
ttn0_3=norm*cf3*sarg
|
|
sarg=sarg*sarg2
|
|
ttn0_4=norm*cf4*sarg
|
|
sarg=sarg*sarg2
|
|
ttn0_5=norm*cf5*sarg
|
|
else
|
|
ntbp=nint(arg*20.d0)
|
|
ib=ntbp*(nmboys+1)
|
|
dx=arg-dfloat(ntbp)*0.05d0
|
|
dx2=dx*dx*0.5000000000000000d0
|
|
dx3=dx*dx2*0.3333333333333333d0
|
|
dx4=dx*dx3*0.2500000000000000d0
|
|
dx5=dx*dx4*0.2000000000000000d0
|
|
dx6=dx*dx5*0.1666666666666667d0
|
|
s_s=norm*(boysval(1+ib)-boysval(2+ib)*dx +boysval(3+ib)*dx2-boysva
|
|
$l(4+ib)*dx3+boysval(5+ib)*dx4-boysval(6+ib)*dx5+boysval(7+ib)*dx6)
|
|
ttn0_1=norm*(boysval(2+ib)-boysval(3+ib)*dx +boysval(4+ib)*dx2-boy
|
|
$sval(5+ib)*dx3+boysval(6+ib)*dx4-boysval(7+ib)*dx5+boysval(8+ib)*d
|
|
$x6)
|
|
ttn0_2=norm*(boysval(3+ib)-boysval(4+ib)*dx +boysval(5+ib)*dx2-boy
|
|
$sval(6+ib)*dx3+boysval(7+ib)*dx4-boysval(8+ib)*dx5+boysval(9+ib)*d
|
|
$x6)
|
|
ttn0_3=norm*(boysval(4+ib)-boysval(5+ib)*dx +boysval(6+ib)*dx2-boy
|
|
$sval(7+ib)*dx3+boysval(8+ib)*dx4-boysval(9+ib)*dx5+boysval(10+ib)*
|
|
$dx6)
|
|
ttn0_4=norm*(boysval(5+ib)-boysval(6+ib)*dx +boysval(7+ib)*dx2-boy
|
|
$sval(8+ib)*dx3+boysval(9+ib)*dx4-boysval(10+ib)*dx5+boysval(11+ib)
|
|
$*dx6)
|
|
ttn0_5=norm*(boysval(6+ib)-boysval(7+ib)*dx +boysval(8+ib)*dx2-boy
|
|
$sval(9+ib)*dx3+boysval(10+ib)*dx4-boysval(11+ib)*dx5+boysval(12+ib
|
|
$)*dx6)
|
|
endif
|
|
call hs_k0_IN(dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,s_s,ttn0_1,
|
|
$ttn0_2,ttn0_3,ttn0_4,ttn0_5)
|
|
#include "dfint_end_tc_uc.f"
|
|
|
|
subroutine h_p_tc_uc(
|
|
#include "dfint_beg_tc_uc.f"
|
|
real*8 tt0_0,cf1,cf2,cf3,cf4,cf5,cf6
|
|
cf1=cf(1)
|
|
cf2=cf(2)
|
|
cf3=cf(3)
|
|
cf4=cf(4)
|
|
cf5=cf(5)
|
|
cf6=cf(6)
|
|
#include "dfint_mid_tc_uc.f"
|
|
call hsp_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf1,cf2,cf3,cf4,cf5,cf6)
|
|
#include "dfint_end_tc_uc.f"
|
|
|
|
subroutine h_d_tc_uc(
|
|
#include "dfint_beg_tc_uc.f"
|
|
real*8 tt0_0,cf2,cf3,cf4,cf5,cf6,cf7
|
|
cf2=cf(2)
|
|
cf3=cf(3)
|
|
cf4=cf(4)
|
|
cf5=cf(5)
|
|
cf6=cf(6)
|
|
cf7=cf(7)
|
|
#include "dfint_mid_tc_uc.f"
|
|
call hsd_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf2,cf3,cf4,cf5,cf6,cf7)
|
|
#include "dfint_end_tc_uc.f"
|
|
|
|
subroutine h_f_tc_uc(
|
|
#include "dfint_beg_tc_uc.f"
|
|
real*8 tt0_0,cf3,cf4,cf5,cf6,cf7,cf8
|
|
cf3=cf(3)
|
|
cf4=cf(4)
|
|
cf5=cf(5)
|
|
cf6=cf(6)
|
|
cf7=cf(7)
|
|
cf8=cf(8)
|
|
#include "dfint_mid_tc_uc.f"
|
|
call hsf_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf3,cf4,cf5,cf6,cf7,cf8)
|
|
#include "dfint_end_tc_uc.f"
|
|
|
|
subroutine h_g_tc_uc(
|
|
#include "dfint_beg_tc_uc.f"
|
|
real*8 tt0_0,cf4,cf5,cf6,cf7,cf8,cf9
|
|
cf4=cf(4)
|
|
cf5=cf(5)
|
|
cf6=cf(6)
|
|
cf7=cf(7)
|
|
cf8=cf(8)
|
|
cf9=cf(9)
|
|
#include "dfint_mid_tc_uc.f"
|
|
call hsg_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf4,cf5,cf6,cf7,cf8,cf9)
|
|
#include "dfint_end_tc_uc.f"
|
|
|
|
subroutine h_h_tc_uc(
|
|
#include "dfint_beg_tc_uc.f"
|
|
real*8 tt0_0,cf5,cf6,cf7,cf8,cf9,cf10
|
|
cf5=cf(5)
|
|
cf6=cf(6)
|
|
cf7=cf(7)
|
|
cf8=cf(8)
|
|
cf9=cf(9)
|
|
cf10=cf(10)
|
|
#include "dfint_mid_tc_uc.f"
|
|
call hsh_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf5,cf6,cf7,cf8,cf9,cf10)
|
|
#include "dfint_end_tc_uc.f"
|
|
|
|
subroutine h_i_tc_uc(
|
|
#include "dfint_beg_tc_uc.f"
|
|
real*8 tt0_0,cf6,cf7,cf8,cf9,cf10,cf11
|
|
cf6=cf(6)
|
|
cf7=cf(7)
|
|
cf8=cf(8)
|
|
cf9=cf(9)
|
|
cf10=cf(10)
|
|
cf11=cf(11)
|
|
#include "dfint_mid_tc_uc.f"
|
|
call hsi_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf6,cf7,cf8,cf9,cf10,cf11)
|
|
#include "dfint_end_tc_uc.f"
|
|
|
|
subroutine i_s_tc_uc(
|
|
#include "dfint_beg_tc_uc.f"
|
|
real*8 dx,dx2,dx3,dx4,dx5,dx6
|
|
real*8 sarg,sarg2
|
|
integer ib,ntbp
|
|
real*8 tt0_0,cf1,cf2,cf3,cf4,cf5,cf6,s_s,ttn0_1,ttn0_2,ttn0_3,ttn0
|
|
$_4,ttn0_5,ttn0_6
|
|
cf0=cf(0)
|
|
cf1=cf(1)
|
|
cf2=cf(2)
|
|
cf3=cf(3)
|
|
cf4=cf(4)
|
|
cf5=cf(5)
|
|
cf6=cf(6)
|
|
#include "dfint_mid_tc_uc.f"
|
|
if(arg.lt.1d-8) then
|
|
s_s=norm
|
|
ttn0_1=norm*0.3333333333333333d0
|
|
ttn0_2=norm*0.2000000000000000d0
|
|
ttn0_3=norm*0.1428571428571428d0
|
|
ttn0_4=norm*0.1111111111111111d0
|
|
ttn0_5=norm*0.0909090909090909d0
|
|
ttn0_6=norm*0.0769230769230769d0
|
|
elseif(arg.gt.74.d0) then
|
|
sarg=1.d0/dsqrt(arg)
|
|
sarg2=sarg*sarg
|
|
s_s=norm*cf0*sarg
|
|
sarg=sarg*sarg2
|
|
ttn0_1=norm*cf1*sarg
|
|
sarg=sarg*sarg2
|
|
ttn0_2=norm*cf2*sarg
|
|
sarg=sarg*sarg2
|
|
ttn0_3=norm*cf3*sarg
|
|
sarg=sarg*sarg2
|
|
ttn0_4=norm*cf4*sarg
|
|
sarg=sarg*sarg2
|
|
ttn0_5=norm*cf5*sarg
|
|
sarg=sarg*sarg2
|
|
ttn0_6=norm*cf6*sarg
|
|
else
|
|
ntbp=nint(arg*20.d0)
|
|
ib=ntbp*(nmboys+1)
|
|
dx=arg-dfloat(ntbp)*0.05d0
|
|
dx2=dx*dx*0.5000000000000000d0
|
|
dx3=dx*dx2*0.3333333333333333d0
|
|
dx4=dx*dx3*0.2500000000000000d0
|
|
dx5=dx*dx4*0.2000000000000000d0
|
|
dx6=dx*dx5*0.1666666666666667d0
|
|
s_s=norm*(boysval(1+ib)-boysval(2+ib)*dx +boysval(3+ib)*dx2-boysva
|
|
$l(4+ib)*dx3+boysval(5+ib)*dx4-boysval(6+ib)*dx5+boysval(7+ib)*dx6)
|
|
ttn0_1=norm*(boysval(2+ib)-boysval(3+ib)*dx +boysval(4+ib)*dx2-boy
|
|
$sval(5+ib)*dx3+boysval(6+ib)*dx4-boysval(7+ib)*dx5+boysval(8+ib)*d
|
|
$x6)
|
|
ttn0_2=norm*(boysval(3+ib)-boysval(4+ib)*dx +boysval(5+ib)*dx2-boy
|
|
$sval(6+ib)*dx3+boysval(7+ib)*dx4-boysval(8+ib)*dx5+boysval(9+ib)*d
|
|
$x6)
|
|
ttn0_3=norm*(boysval(4+ib)-boysval(5+ib)*dx +boysval(6+ib)*dx2-boy
|
|
$sval(7+ib)*dx3+boysval(8+ib)*dx4-boysval(9+ib)*dx5+boysval(10+ib)*
|
|
$dx6)
|
|
ttn0_4=norm*(boysval(5+ib)-boysval(6+ib)*dx +boysval(7+ib)*dx2-boy
|
|
$sval(8+ib)*dx3+boysval(9+ib)*dx4-boysval(10+ib)*dx5+boysval(11+ib)
|
|
$*dx6)
|
|
ttn0_5=norm*(boysval(6+ib)-boysval(7+ib)*dx +boysval(8+ib)*dx2-boy
|
|
$sval(9+ib)*dx3+boysval(10+ib)*dx4-boysval(11+ib)*dx5+boysval(12+ib
|
|
$)*dx6)
|
|
ttn0_6=norm*(boysval(7+ib)-boysval(8+ib)*dx +boysval(9+ib)*dx2-boy
|
|
$sval(10+ib)*dx3+boysval(11+ib)*dx4-boysval(12+ib)*dx5+boysval(13+i
|
|
$b)*dx6)
|
|
endif
|
|
call is_k0_IN(dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,s_s,ttn0_1,
|
|
$ttn0_2,ttn0_3,ttn0_4,ttn0_5,ttn0_6)
|
|
#include "dfint_end_tc_uc.f"
|
|
|
|
subroutine i_p_tc_uc(
|
|
#include "dfint_beg_tc_uc.f"
|
|
real*8 tt0_0,cf1,cf2,cf3,cf4,cf5,cf6,cf7
|
|
cf1=cf(1)
|
|
cf2=cf(2)
|
|
cf3=cf(3)
|
|
cf4=cf(4)
|
|
cf5=cf(5)
|
|
cf6=cf(6)
|
|
cf7=cf(7)
|
|
#include "dfint_mid_tc_uc.f"
|
|
call isp_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf1,cf2,cf3,cf4,cf5,cf6,cf7)
|
|
#include "dfint_end_tc_uc.f"
|
|
|
|
subroutine i_d_tc_uc(
|
|
#include "dfint_beg_tc_uc.f"
|
|
real*8 tt0_0,cf2,cf3,cf4,cf5,cf6,cf7,cf8
|
|
cf2=cf(2)
|
|
cf3=cf(3)
|
|
cf4=cf(4)
|
|
cf5=cf(5)
|
|
cf6=cf(6)
|
|
cf7=cf(7)
|
|
cf8=cf(8)
|
|
#include "dfint_mid_tc_uc.f"
|
|
call isd_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf2,cf3,cf4,cf5,cf6,cf7,cf8)
|
|
#include "dfint_end_tc_uc.f"
|
|
|
|
subroutine i_f_tc_uc(
|
|
#include "dfint_beg_tc_uc.f"
|
|
real*8 tt0_0,cf3,cf4,cf5,cf6,cf7,cf8,cf9
|
|
cf3=cf(3)
|
|
cf4=cf(4)
|
|
cf5=cf(5)
|
|
cf6=cf(6)
|
|
cf7=cf(7)
|
|
cf8=cf(8)
|
|
cf9=cf(9)
|
|
#include "dfint_mid_tc_uc.f"
|
|
call isf_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf3,cf4,cf5,cf6,cf7,cf8,cf9)
|
|
#include "dfint_end_tc_uc.f"
|
|
|
|
subroutine i_g_tc_uc(
|
|
#include "dfint_beg_tc_uc.f"
|
|
real*8 tt0_0,cf4,cf5,cf6,cf7,cf8,cf9,cf10
|
|
cf4=cf(4)
|
|
cf5=cf(5)
|
|
cf6=cf(6)
|
|
cf7=cf(7)
|
|
cf8=cf(8)
|
|
cf9=cf(9)
|
|
cf10=cf(10)
|
|
#include "dfint_mid_tc_uc.f"
|
|
call isg_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf4,cf5,cf6,cf7,cf8,cf9,cf10)
|
|
#include "dfint_end_tc_uc.f"
|
|
|
|
subroutine i_h_tc_uc(
|
|
#include "dfint_beg_tc_uc.f"
|
|
real*8 tt0_0,cf5,cf6,cf7,cf8,cf9,cf10,cf11
|
|
cf5=cf(5)
|
|
cf6=cf(6)
|
|
cf7=cf(7)
|
|
cf8=cf(8)
|
|
cf9=cf(9)
|
|
cf10=cf(10)
|
|
cf11=cf(11)
|
|
#include "dfint_mid_tc_uc.f"
|
|
call ish_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf5,cf6,cf7,cf8,cf9,cf10,cf11)
|
|
#include "dfint_end_tc_uc.f"
|
|
|
|
subroutine i_i_tc_uc(
|
|
#include "dfint_beg_tc_uc.f"
|
|
real*8 tt0_0,cf6,cf7,cf8,cf9,cf10,cf11,cf12
|
|
cf6=cf(6)
|
|
cf7=cf(7)
|
|
cf8=cf(8)
|
|
cf9=cf(9)
|
|
cf10=cf(10)
|
|
cf11=cf(11)
|
|
cf12=cf(12)
|
|
#include "dfint_mid_tc_uc.f"
|
|
call isi_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf6,cf7,cf8,cf9,cf10,cf11,cf12)
|
|
#include "dfint_end_tc_uc.f"
|
|
|
|
subroutine s_s_tc(
|
|
#include "dfint_beg_tc.f"
|
|
real*8 dx,dx2,dx3,dx4,dx5,dx6
|
|
integer ib,ntbp
|
|
real*8 tt0_0,s_s
|
|
cf0=cf(0)
|
|
#include "dfint_mid_tc.f"
|
|
if(arg.lt.1d-8) then
|
|
s_s=norm
|
|
elseif(arg.gt.74.d0) then
|
|
s_s=norm*cf0*arg**(-0.5d0)
|
|
else
|
|
ntbp=nint(arg*20.d0)
|
|
ib=ntbp*(nmboys+1)
|
|
dx=arg-dfloat(ntbp)*0.05d0
|
|
dx2=dx*dx*0.5000000000000000d0
|
|
dx3=dx*dx2*0.3333333333333333d0
|
|
dx4=dx*dx3*0.2500000000000000d0
|
|
dx5=dx*dx4*0.2000000000000000d0
|
|
dx6=dx*dx5*0.1666666666666667d0
|
|
s_s=norm*(boysval(1+ib)-boysval(2+ib)*dx +boysval(3+ib)*dx2-boysva
|
|
$l(4+ib)*dx3+boysval(5+ib)*dx4-boysval(6+ib)*dx5+boysval(7+ib)*dx6)
|
|
endif
|
|
dcore(ij)=s_s
|
|
#include "dfint_end_tc.f"
|
|
|
|
subroutine s_p_tc(
|
|
#include "dfint_beg_tc.f"
|
|
real*8 dx,dx2,dx3,dx4,dx5,dx6
|
|
integer ib,ntbp
|
|
real*8 tt0_0,cf1,alqx,alqy,alqz,s_s
|
|
cf1=cf(1)
|
|
#include "dfint_mid_tc.f"
|
|
if(arg.lt.1d-8) then
|
|
s_s=norm*0.3333333333333333d0
|
|
elseif(arg.gt.74.d0) then
|
|
s_s=norm*cf1*arg**(-1.5d0)
|
|
else
|
|
ntbp=nint(arg*20.d0)
|
|
ib=ntbp*(nmboys+1)
|
|
dx=arg-dfloat(ntbp)*0.05d0
|
|
dx2=dx*dx*0.5000000000000000d0
|
|
dx3=dx*dx2*0.3333333333333333d0
|
|
dx4=dx*dx3*0.2500000000000000d0
|
|
dx5=dx*dx4*0.2000000000000000d0
|
|
dx6=dx*dx5*0.1666666666666667d0
|
|
s_s=norm*(boysval(2+ib)-boysval(3+ib)*dx +boysval(4+ib)*dx2-boysva
|
|
$l(5+ib)*dx3+boysval(6+ib)*dx4-boysval(7+ib)*dx5+boysval(8+ib)*dx6)
|
|
endif
|
|
alqx=alq*xpq
|
|
alqy=alq*ypq
|
|
alqz=alq*zpq
|
|
dcore(ij+0)=alqz*s_s
|
|
dcore(ij+1)=alqy*s_s
|
|
dcore(ij+2)=alqx*s_s
|
|
#include "dfint_end_tc.f"
|
|
|
|
subroutine s_d_tc(
|
|
#include "dfint_beg_tc.f"
|
|
real*8 dx,dx2,dx3,dx4,dx5,dx6
|
|
integer ib,ntbp
|
|
real*8 tt0_0,cf2,alqx,alqy,alqz,s_s,s_p(3),s_d(6)
|
|
cf2=cf(2)
|
|
#include "dfint_mid_tc.f"
|
|
if(arg.lt.1d-8) then
|
|
s_s=norm*0.2000000000000000d0
|
|
elseif(arg.gt.74.d0) then
|
|
s_s=norm*cf2*arg**(-2.5d0)
|
|
else
|
|
ntbp=nint(arg*20.d0)
|
|
ib=ntbp*(nmboys+1)
|
|
dx=arg-dfloat(ntbp)*0.05d0
|
|
dx2=dx*dx*0.5000000000000000d0
|
|
dx3=dx*dx2*0.3333333333333333d0
|
|
dx4=dx*dx3*0.2500000000000000d0
|
|
dx5=dx*dx4*0.2000000000000000d0
|
|
dx6=dx*dx5*0.1666666666666667d0
|
|
s_s=norm*(boysval(3+ib)-boysval(4+ib)*dx +boysval(5+ib)*dx2-boysva
|
|
$l(6+ib)*dx3+boysval(7+ib)*dx4-boysval(8+ib)*dx5+boysval(9+ib)*dx6)
|
|
endif
|
|
alqx=alq*xpq
|
|
alqy=alq*ypq
|
|
alqz=alq*zpq
|
|
s_p(1)=alqz*s_s
|
|
s_p(2)=alqy*s_s
|
|
s_p(3)=alqx*s_s
|
|
s_d(1:2)=alqz*s_p(1:2)
|
|
s_d(3)=alqy*s_p(2)
|
|
s_d(4)=alqz*s_p(3)
|
|
s_d(5)=alqy*s_p(3)
|
|
s_d(6)=alqx*s_p(3)
|
|
dcore(ij+0)=s_d(5)*1.73205080756887697113d0
|
|
dcore(ij+1)=s_d(2)*1.73205080756887697113d0
|
|
dcore(ij+2)=s_d(1)+s_d(3)*(-0.50000000000000000000d0)+s_d(6)*(-0.5
|
|
$0000000000000000000d0)
|
|
dcore(ij+3)=s_d(4)*1.73205080756887697113d0
|
|
dcore(ij+4)=s_d(3)*(-0.86602540378443848557d0)+s_d(6)*0.8660254037
|
|
$8443848557d0
|
|
#include "dfint_end_tc.f"
|
|
|
|
subroutine s_f_tc(
|
|
#include "dfint_beg_tc.f"
|
|
real*8 dx,dx2,dx3,dx4,dx5,dx6
|
|
integer ib,ntbp
|
|
real*8 tt0_0,cf3,alqx,alqy,alqz,s_s,s_p(3),s_d(6),s_f(10)
|
|
cf3=cf(3)
|
|
#include "dfint_mid_tc.f"
|
|
if(arg.lt.1d-8) then
|
|
s_s=norm*0.1428571428571428d0
|
|
elseif(arg.gt.74.d0) then
|
|
s_s=norm*cf3*arg**(-3.5d0)
|
|
else
|
|
ntbp=nint(arg*20.d0)
|
|
ib=ntbp*(nmboys+1)
|
|
dx=arg-dfloat(ntbp)*0.05d0
|
|
dx2=dx*dx*0.5000000000000000d0
|
|
dx3=dx*dx2*0.3333333333333333d0
|
|
dx4=dx*dx3*0.2500000000000000d0
|
|
dx5=dx*dx4*0.2000000000000000d0
|
|
dx6=dx*dx5*0.1666666666666667d0
|
|
s_s=norm*(boysval(4+ib)-boysval(5+ib)*dx +boysval(6+ib)*dx2-boysva
|
|
$l(7+ib)*dx3+boysval(8+ib)*dx4-boysval(9+ib)*dx5+boysval(10+ib)*dx6
|
|
$)
|
|
endif
|
|
alqx=alq*xpq
|
|
alqy=alq*ypq
|
|
alqz=alq*zpq
|
|
s_p(1)=alqz*s_s
|
|
s_p(2)=alqy*s_s
|
|
s_p(3)=alqx*s_s
|
|
s_d(1)=alqz*s_p(1)
|
|
s_d(3)=alqy*s_p(2)
|
|
s_d(5)=alqy*s_p(3)
|
|
s_d(6)=alqx*s_p(3)
|
|
s_f(1)=alqz*s_d(1)
|
|
s_f(2)=alqy*s_d(1)
|
|
s_f(3)=alqz*s_d(3)
|
|
s_f(4)=alqy*s_d(3)
|
|
s_f(5)=alqx*s_d(1)
|
|
s_f(6)=alqz*s_d(5)
|
|
s_f(7)=alqy*s_d(5)
|
|
s_f(8)=alqz*s_d(6)
|
|
s_f(9)=alqy*s_d(6)
|
|
s_f(10)=alqx*s_d(6)
|
|
dcore(ij+0)=s_f(4)*(-0.79056941504209476967d0)+s_f(9)*2.3717082451
|
|
$2628453107d0
|
|
dcore(ij+1)=s_f(6)*3.87298334620741657730d0
|
|
dcore(ij+2)=s_f(2)*2.44948974278317788134d0+s_f(4)*(-0.61237243569
|
|
$579447033d0)+s_f(9)*(-0.61237243569579447033d0)
|
|
dcore(ij+3)=s_f(1)+s_f(3)*(-1.50000000000000000000d0)+s_f(8)*(-1.5
|
|
$0000000000000000000d0)
|
|
dcore(ij+4)=s_f(5)*2.44948974278317788134d0+s_f(7)*(-0.61237243569
|
|
$579447033d0)+s_f(10)*(-0.61237243569579447033d0)
|
|
dcore(ij+5)=s_f(3)*(-1.93649167310370828865d0)+s_f(8)*1.9364916731
|
|
$0370828865d0
|
|
dcore(ij+6)=s_f(7)*(-2.37170824512628453107d0)+s_f(10)*0.790569415
|
|
$04209476967d0
|
|
#include "dfint_end_tc.f"
|
|
|
|
subroutine s_g_tc(
|
|
#include "dfint_beg_tc.f"
|
|
real*8 dx,dx2,dx3,dx4,dx5,dx6
|
|
integer ib,ntbp
|
|
real*8 tt0_0,cf4,alqx,alqy,alqz,s_s,s_p(3),s_d(6),s_f(10),s_g(15)
|
|
cf4=cf(4)
|
|
#include "dfint_mid_tc.f"
|
|
if(arg.lt.1d-8) then
|
|
s_s=norm*0.1111111111111111d0
|
|
elseif(arg.gt.74.d0) then
|
|
s_s=norm*cf4*arg**(-4.5d0)
|
|
else
|
|
ntbp=nint(arg*20.d0)
|
|
ib=ntbp*(nmboys+1)
|
|
dx=arg-dfloat(ntbp)*0.05d0
|
|
dx2=dx*dx*0.5000000000000000d0
|
|
dx3=dx*dx2*0.3333333333333333d0
|
|
dx4=dx*dx3*0.2500000000000000d0
|
|
dx5=dx*dx4*0.2000000000000000d0
|
|
dx6=dx*dx5*0.1666666666666667d0
|
|
s_s=norm*(boysval(5+ib)-boysval(6+ib)*dx +boysval(7+ib)*dx2-boysva
|
|
$l(8+ib)*dx3+boysval(9+ib)*dx4-boysval(10+ib)*dx5+boysval(11+ib)*dx
|
|
$6)
|
|
endif
|
|
alqx=alq*xpq
|
|
alqy=alq*ypq
|
|
alqz=alq*zpq
|
|
s_p(1)=alqz*s_s
|
|
s_p(2)=alqy*s_s
|
|
s_p(3)=alqx*s_s
|
|
s_d(1)=alqz*s_p(1)
|
|
s_d(3)=alqy*s_p(2)
|
|
s_d(6)=alqx*s_p(3)
|
|
s_f(1)=alqz*s_d(1)
|
|
s_f(2)=alqy*s_d(1)
|
|
s_f(4)=alqy*s_d(3)
|
|
s_f(7)=alqx*s_d(3)
|
|
s_f(8)=alqz*s_d(6)
|
|
s_f(10)=alqx*s_d(6)
|
|
s_g(1:2)=alqz*s_f(1:2)
|
|
s_g(3)=alqy*s_f(2)
|
|
s_g(4)=alqz*s_f(4)
|
|
s_g(5)=alqy*s_f(4)
|
|
s_g(6:7)=alqx*s_f(1:2)
|
|
s_g(8)=alqz*s_f(7)
|
|
s_g(9)=alqy*s_f(7)
|
|
s_g(10)=alqz*s_f(8)
|
|
s_g(11)=alqy*s_f(8)
|
|
s_g(12)=alqx*s_f(7)
|
|
s_g(13)=alqz*s_f(10)
|
|
s_g(14)=alqy*s_f(10)
|
|
s_g(15)=alqx*s_f(10)
|
|
dcore(ij+0)=s_g(9)*(-2.95803989154980806475d0)+s_g(14)*2.958039891
|
|
$54980806475d0
|
|
dcore(ij+1)=s_g(4)*(-2.09165006633518890666d0)+s_g(11)*6.274950199
|
|
$00556627590d0
|
|
dcore(ij+2)=s_g(7)*6.70820393249936941515d0+s_g(9)*(-1.11803398874
|
|
$989490253d0)+s_g(14)*(-1.11803398874989490253d0)
|
|
dcore(ij+3)=s_g(2)*3.16227766016837907870d0+s_g(4)*(-2.37170824512
|
|
$628453107d0)+s_g(11)*(-2.37170824512628453107d0)
|
|
dcore(ij+4)=s_g(1)+s_g(3)*(-3.00000000000000000000d0)+s_g(5)*0.375
|
|
$00000000000000000d0+s_g(10)*(-3.00000000000000000000d0)+s_g(12)*0.
|
|
$75000000000000000000d0+s_g(15)*0.37500000000000000000d0
|
|
dcore(ij+5)=s_g(6)*3.16227766016837907870d0+s_g(8)*(-2.37170824512
|
|
$628453107d0)+s_g(13)*(-2.37170824512628453107d0)
|
|
dcore(ij+6)=s_g(3)*(-3.35410196624968470758d0)+s_g(5)*0.5590169943
|
|
$7494745126d0+s_g(10)*3.35410196624968470758d0+s_g(15)*(-0.55901699
|
|
$437494745126d0)
|
|
dcore(ij+7)=s_g(8)*(-6.27495019900556627590d0)+s_g(13)*2.091650066
|
|
$33518890666d0
|
|
dcore(ij+8)=s_g(5)*0.73950997288745201619d0+s_g(12)*(-4.4370598373
|
|
$2471231917d0)+s_g(15)*0.73950997288745201619d0
|
|
#include "dfint_end_tc.f"
|
|
|
|
subroutine s_h_tc(
|
|
#include "dfint_beg_tc.f"
|
|
real*8 dx,dx2,dx3,dx4,dx5,dx6
|
|
integer ib,ntbp
|
|
real*8 tt0_0,cf5,alqx,alqy,alqz,s_s,s_p(3),s_d(6),s_f(10),s_g(15),
|
|
$s_h(21)
|
|
cf5=cf(5)
|
|
#include "dfint_mid_tc.f"
|
|
if(arg.lt.1d-8) then
|
|
s_s=norm*0.0909090909090909d0
|
|
elseif(arg.gt.74.d0) then
|
|
s_s=norm*cf5*arg**(-5.5d0)
|
|
else
|
|
ntbp=nint(arg*20.d0)
|
|
ib=ntbp*(nmboys+1)
|
|
dx=arg-dfloat(ntbp)*0.05d0
|
|
dx2=dx*dx*0.5000000000000000d0
|
|
dx3=dx*dx2*0.3333333333333333d0
|
|
dx4=dx*dx3*0.2500000000000000d0
|
|
dx5=dx*dx4*0.2000000000000000d0
|
|
dx6=dx*dx5*0.1666666666666667d0
|
|
s_s=norm*(boysval(6+ib)-boysval(7+ib)*dx +boysval(8+ib)*dx2-boysva
|
|
$l(9+ib)*dx3+boysval(10+ib)*dx4-boysval(11+ib)*dx5+boysval(12+ib)*d
|
|
$x6)
|
|
endif
|
|
alqx=alq*xpq
|
|
alqy=alq*ypq
|
|
alqz=alq*zpq
|
|
s_p(1)=alqz*s_s
|
|
s_p(2)=alqy*s_s
|
|
s_p(3)=alqx*s_s
|
|
s_d(1)=alqz*s_p(1)
|
|
s_d(3)=alqy*s_p(2)
|
|
s_d(6)=alqx*s_p(3)
|
|
s_f(1)=alqz*s_d(1)
|
|
s_f(4)=alqy*s_d(3)
|
|
s_f(5)=alqx*s_d(1)
|
|
s_f(9)=alqy*s_d(6)
|
|
s_f(10)=alqx*s_d(6)
|
|
s_g(1)=alqz*s_f(1)
|
|
s_g(2)=alqy*s_f(1)
|
|
s_g(4)=alqz*s_f(4)
|
|
s_g(5)=alqy*s_f(4)
|
|
s_g(6)=alqz*s_f(5)
|
|
s_g(7)=alqy*s_f(5)
|
|
s_g(12)=alqy*s_f(9)
|
|
s_g(13)=alqz*s_f(10)
|
|
s_g(15)=alqx*s_f(10)
|
|
s_h(1:2)=alqz*s_g(1:2)
|
|
s_h(3)=alqy*s_g(2)
|
|
s_h(4:5)=alqz*s_g(4:5)
|
|
s_h(6)=alqy*s_g(5)
|
|
s_h(7:8)=alqz*s_g(6:7)
|
|
s_h(9)=alqy*s_g(7)
|
|
s_h(10:13)=alqx*s_g(4:7)
|
|
s_h(14)=alqz*s_g(12)
|
|
s_h(15)=alqy*s_g(12)
|
|
s_h(16)=alqz*s_g(13)
|
|
s_h(17)=alqy*s_g(13)
|
|
s_h(18)=alqx*s_g(12)
|
|
s_h(19)=alqz*s_g(15)
|
|
s_h(20)=alqy*s_g(15)
|
|
s_h(21)=alqx*s_g(15)
|
|
dcore(ij+0)=s_h(6)*0.70156076002011391601d0+s_h(15)*(-7.0156076002
|
|
$0113871605d0)+s_h(20)*3.50780380010056935802d0
|
|
dcore(ij+1)=s_h(10)*(-8.87411967464942463835d0)+s_h(17)*8.87411967
|
|
$464942463835d0
|
|
dcore(ij+2)=s_h(4)*(-4.18330013267037692515d0)+s_h(6)*0.5229125165
|
|
$8379711564d0+s_h(13)*12.54990039801113255180d0+s_h(15)*(-1.0458250
|
|
$3316759423129d0)+s_h(20)*(-1.56873754975139156898d0)
|
|
dcore(ij+3)=s_h(8)*10.24695076595959974952d0+s_h(10)*(-5.123475382
|
|
$97979987476d0)+s_h(17)*(-5.12347538297979987476d0)
|
|
dcore(ij+4)=s_h(2)*3.87298334620741613321d0+s_h(4)*(-5.80947501931
|
|
$112419982d0)+s_h(6)*0.48412291827592701665d0+s_h(13)*(-5.809475019
|
|
$31112419982d0)+s_h(15)*0.96824583655185403330d0+s_h(20)*0.48412291
|
|
$827592701665d0
|
|
dcore(ij+5)=s_h(1)+s_h(3)*(-5.00000000000000000000d0)+s_h(5)*1.875
|
|
$00000000000000000d0+s_h(12)*(-5.00000000000000000000d0)+s_h(14)*3.
|
|
$75000000000000000000d0+s_h(19)*1.87500000000000000000d0
|
|
dcore(ij+6)=s_h(7)*3.87298334620741613321d0+s_h(9)*(-5.80947501931
|
|
$112419982d0)+s_h(11)*0.48412291827592701665d0+s_h(16)*(-5.80947501
|
|
$931112419982d0)+s_h(18)*0.96824583655185403330d0+s_h(21)*0.4841229
|
|
$1827592701665d0
|
|
dcore(ij+7)=s_h(3)*(-5.12347538297979987476d0)+s_h(5)*2.5617376914
|
|
$8989993738d0+s_h(12)*5.12347538297979987476d0+s_h(19)*(-2.56173769
|
|
$148989993738d0)
|
|
dcore(ij+8)=s_h(9)*(-12.54990039801113255180d0)+s_h(11)*1.56873754
|
|
$975139156898d0+s_h(16)*4.18330013267037692515d0+s_h(18)*1.04582503
|
|
$316759423129d0+s_h(21)*(-0.52291251658379711564d0)
|
|
dcore(ij+9)=s_h(5)*2.21852991866235615959d0+s_h(14)*(-13.311179511
|
|
$97413695752d0)+s_h(19)*2.21852991866235615959d0
|
|
dcore(ij+10)=s_h(11)*3.50780380010056935802d0+s_h(18)*(-7.01560760
|
|
$020113871605d0)+s_h(21)*0.70156076002011391601d0
|
|
#include "dfint_end_tc.f"
|
|
|
|
subroutine s_i_tc(
|
|
#include "dfint_beg_tc.f"
|
|
real*8 dx,dx2,dx3,dx4,dx5,dx6
|
|
integer ib,ntbp
|
|
real*8 tt0_0,cf6,alqx,alqy,alqz,s_s,s_p(3),s_d(6),s_f(10),s_g(15),
|
|
$s_h(21),s_i(28)
|
|
cf6=cf(6)
|
|
#include "dfint_mid_tc.f"
|
|
if(arg.lt.1d-8) then
|
|
s_s=norm*0.0769230769230769d0
|
|
elseif(arg.gt.74.d0) then
|
|
s_s=norm*cf6*arg**(-6.5d0)
|
|
else
|
|
ntbp=nint(arg*20.d0)
|
|
ib=ntbp*(nmboys+1)
|
|
dx=arg-dfloat(ntbp)*0.05d0
|
|
dx2=dx*dx*0.5000000000000000d0
|
|
dx3=dx*dx2*0.3333333333333333d0
|
|
dx4=dx*dx3*0.2500000000000000d0
|
|
dx5=dx*dx4*0.2000000000000000d0
|
|
dx6=dx*dx5*0.1666666666666667d0
|
|
s_s=norm*(boysval(7+ib)-boysval(8+ib)*dx +boysval(9+ib)*dx2-boysva
|
|
$l(10+ib)*dx3+boysval(11+ib)*dx4-boysval(12+ib)*dx5+boysval(13+ib)*
|
|
$dx6)
|
|
endif
|
|
alqx=alq*xpq
|
|
alqy=alq*ypq
|
|
alqz=alq*zpq
|
|
s_p(1)=alqz*s_s
|
|
s_p(2)=alqy*s_s
|
|
s_p(3)=alqx*s_s
|
|
s_d(1)=alqz*s_p(1)
|
|
s_d(3)=alqy*s_p(2)
|
|
s_d(6)=alqx*s_p(3)
|
|
s_f(1)=alqz*s_d(1)
|
|
s_f(4)=alqy*s_d(3)
|
|
s_f(9)=alqy*s_d(6)
|
|
s_f(10)=alqx*s_d(6)
|
|
s_g(1)=alqz*s_f(1)
|
|
s_g(4)=alqz*s_f(4)
|
|
s_g(5)=alqy*s_f(4)
|
|
s_g(6)=alqx*s_f(1)
|
|
s_g(12)=alqy*s_f(9)
|
|
s_g(13)=alqz*s_f(10)
|
|
s_g(15)=alqx*s_f(10)
|
|
s_h(1)=alqz*s_g(1)
|
|
s_h(2)=alqy*s_g(1)
|
|
s_h(4)=alqz*s_g(4)
|
|
s_h(6)=alqy*s_g(5)
|
|
s_h(7)=alqz*s_g(6)
|
|
s_h(8)=alqy*s_g(6)
|
|
s_h(11)=alqx*s_g(5)
|
|
s_h(14)=alqz*s_g(12)
|
|
s_h(16)=alqz*s_g(13)
|
|
s_h(18)=alqx*s_g(12)
|
|
s_h(20)=alqy*s_g(15)
|
|
s_h(21)=alqx*s_g(15)
|
|
s_i(1:2)=alqz*s_h(1:2)
|
|
s_i(3)=alqy*s_h(2)
|
|
s_i(4)=alqz*s_h(4)
|
|
s_i(5)=alqy*s_h(4)
|
|
s_i(6)=alqz*s_h(6)
|
|
s_i(7)=alqy*s_h(6)
|
|
s_i(8:9)=alqz*s_h(7:8)
|
|
s_i(10)=alqy*s_h(8)
|
|
s_i(11)=alqx*s_h(4)
|
|
s_i(12)=alqz*s_h(11)
|
|
s_i(13)=alqy*s_h(11)
|
|
s_i(14:15)=alqx*s_h(7:8)
|
|
s_i(16)=alqz*s_h(14)
|
|
s_i(17)=alqy*s_h(14)
|
|
s_i(18)=alqx*s_h(11)
|
|
s_i(19)=alqz*s_h(16)
|
|
s_i(20)=alqy*s_h(16)
|
|
s_i(21)=alqz*s_h(18)
|
|
s_i(22)=alqy*s_h(18)
|
|
s_i(23)=alqx*s_h(16)
|
|
s_i(24)=alqz*s_h(20)
|
|
s_i(25)=alqy*s_h(20)
|
|
s_i(26)=alqz*s_h(21)
|
|
s_i(27)=alqy*s_h(21)
|
|
s_i(28)=alqx*s_h(21)
|
|
dcore(ij+0)=s_i(13)*4.03015973628837986809d0+s_i(22)*(-13.43386578
|
|
$762789973496d0)+s_i(27)*4.03015973628837986809d0
|
|
dcore(ij+1)=s_i(6)*2.32681380862329012515d0+s_i(17)*(-23.268138086
|
|
$23289858701d0)+s_i(24)*11.63406904311639955552d0
|
|
dcore(ij+2)=s_i(11)*(-19.84313483298440061731d0)+s_i(13)*1.9843134
|
|
$8329843992850d0+s_i(20)*19.84313483298440061731d0+s_i(27)*(-1.9843
|
|
$1348329843992850d0)
|
|
dcore(ij+3)=s_i(4)*(-7.24568837309471991404d0)+s_i(6)*2.7171331399
|
|
$1052007879d0+s_i(15)*21.73706511928419971014d0+s_i(17)*(-5.4342662
|
|
$7982104015757d0)+s_i(24)*(-8.15139941973155934818d0)
|
|
dcore(ij+4)=s_i(9)*14.49137674618940074822d0+s_i(11)*(-14.49137674
|
|
$618940074822d0)+s_i(13)*0.90571104663683998925d0+s_i(20)*(-14.4913
|
|
$7674618940074822d0)+s_i(22)*1.81142209327367997851d0+s_i(27)*0.905
|
|
$71104663683998925d0
|
|
dcore(ij+5)=s_i(2)*4.58257569495583982899d0+s_i(4)*(-11.4564392373
|
|
$8959912839d0)+s_i(6)*2.86410980934739978210d0+s_i(15)*(-11.4564392
|
|
$3738959912839d0)+s_i(17)*5.72821961869479956420d0+s_i(24)*2.864109
|
|
$80934739978210d0
|
|
dcore(ij+6)=s_i(1)+s_i(3)*(-7.50000000000000000000d0)+s_i(5)*5.625
|
|
$00000000000000000d0+s_i(7)*(-0.31250000000000000000d0)+s_i(14)*(-7
|
|
$.50000000000000000000d0)+s_i(16)*11.25000000000000000000d0+s_i(18)
|
|
$*(-0.93750000000000000000d0)+s_i(23)*5.62500000000000000000d0+s_i(
|
|
$25)*(-0.93750000000000000000d0)+s_i(28)*(-0.31250000000000000000d0
|
|
$)
|
|
dcore(ij+7)=s_i(8)*4.58257569495583982899d0+s_i(10)*(-11.456439237
|
|
$38959912839d0)+s_i(12)*2.86410980934739978210d0+s_i(19)*(-11.45643
|
|
$923738959912839d0)+s_i(21)*5.72821961869479956420d0+s_i(26)*2.8641
|
|
$0980934739978210d0
|
|
dcore(ij+8)=s_i(3)*(-7.24568837309471991404d0)+s_i(5)*7.2456883730
|
|
$9471991404d0+s_i(7)*(-0.45285552331841999463d0)+s_i(14)*7.24568837
|
|
$309471991404d0+s_i(18)*(-0.45285552331841999463d0)+s_i(23)*(-7.245
|
|
$68837309471991404d0)+s_i(25)*0.45285552331841999463d0+s_i(28)*0.45
|
|
$285552331841999463d0
|
|
dcore(ij+9)=s_i(10)*(-21.73706511928419971014d0)+s_i(12)*8.1513994
|
|
$1973155934818d0+s_i(19)*7.24568837309471991404d0+s_i(21)*5.4342662
|
|
$7982104015757d0+s_i(26)*(-2.71713313991052007879d0)
|
|
dcore(ij+10)=s_i(5)*4.96078370824610992429d0+s_i(7)*(-0.4960783708
|
|
$2461098133d0)+s_i(16)*(-29.76470224947659914960d0)+s_i(18)*2.48039
|
|
$185412305007716d0+s_i(23)*4.96078370824610992429d0+s_i(25)*2.48039
|
|
$185412305007716d0+s_i(28)*(-0.49607837082461098133d0)
|
|
dcore(ij+11)=s_i(12)*11.63406904311639955552d0+s_i(21)*(-23.268138
|
|
$08623289858701d0)+s_i(26)*2.32681380862329012515d0
|
|
dcore(ij+12)=s_i(7)*(-0.67169328938139605256d0)+s_i(18)*10.0753993
|
|
$4072089948813d0+s_i(25)*(-10.07539934072089948813d0)+s_i(28)*0.671
|
|
$69328938139605256d0
|
|
#include "dfint_end_tc.f"
|
|
|
|
subroutine p_s_tc(
|
|
#include "dfint_beg_tc.f"
|
|
real*8 dx,dx2,dx3,dx4,dx5,dx6
|
|
real*8 sarg,sarg2
|
|
integer ib,ntbp
|
|
real*8 tt0_0,cf1,alpx,alpy,alpz,s_s,ttn0_1
|
|
cf0=cf(0)
|
|
cf1=cf(1)
|
|
#include "dfint_mid_tc.f"
|
|
if(arg.lt.1d-8) then
|
|
s_s=norm
|
|
ttn0_1=norm*0.3333333333333333d0
|
|
elseif(arg.gt.74.d0) then
|
|
sarg=1.d0/dsqrt(arg)
|
|
sarg2=sarg*sarg
|
|
s_s=norm*cf0*sarg
|
|
sarg=sarg*sarg2
|
|
ttn0_1=norm*cf1*sarg
|
|
else
|
|
ntbp=nint(arg*20.d0)
|
|
ib=ntbp*(nmboys+1)
|
|
dx=arg-dfloat(ntbp)*0.05d0
|
|
dx2=dx*dx*0.5000000000000000d0
|
|
dx3=dx*dx2*0.3333333333333333d0
|
|
dx4=dx*dx3*0.2500000000000000d0
|
|
dx5=dx*dx4*0.2000000000000000d0
|
|
dx6=dx*dx5*0.1666666666666667d0
|
|
s_s=norm*(boysval(1+ib)-boysval(2+ib)*dx +boysval(3+ib)*dx2-boysva
|
|
$l(4+ib)*dx3+boysval(5+ib)*dx4-boysval(6+ib)*dx5+boysval(7+ib)*dx6)
|
|
ttn0_1=norm*(boysval(2+ib)-boysval(3+ib)*dx +boysval(4+ib)*dx2-boy
|
|
$sval(5+ib)*dx3+boysval(6+ib)*dx4-boysval(7+ib)*dx5+boysval(8+ib)*d
|
|
$x6)
|
|
endif
|
|
alpx=alp*xpq
|
|
alpy=alp*ypq
|
|
alpz=alp*zpq
|
|
dcore(ij)=zpa*s_s-alpz*ttn0_1
|
|
dcore(ij+1)=ypa*s_s-alpy*ttn0_1
|
|
dcore(ij+2)=xpa*s_s-alpx*ttn0_1
|
|
#include "dfint_end_tc.f"
|
|
|
|
subroutine p_p_tc(
|
|
#include "dfint_beg_tc.f"
|
|
real*8 dx,dx2,dx3,dx4,dx5,dx6
|
|
real*8 sarg,sarg2
|
|
integer ib,ntbp
|
|
real*8 tt0_0,cf1,cf2,alpx,alpy,alpz,alqx,alqy,alqz,s_s,p_s(3),ttn0
|
|
$_1,r2pq1
|
|
cf1=cf(1)
|
|
cf2=cf(2)
|
|
#include "dfint_mid_tc.f"
|
|
if(arg.lt.1d-8) then
|
|
s_s=norm*0.3333333333333333d0
|
|
ttn0_1=norm*0.2000000000000000d0
|
|
elseif(arg.gt.74.d0) then
|
|
sarg=1.d0/dsqrt(arg)
|
|
sarg2=sarg*sarg
|
|
sarg=sarg**3
|
|
s_s=norm*cf1*sarg
|
|
sarg=sarg*sarg2
|
|
ttn0_1=norm*cf2*sarg
|
|
else
|
|
ntbp=nint(arg*20.d0)
|
|
ib=ntbp*(nmboys+1)
|
|
dx=arg-dfloat(ntbp)*0.05d0
|
|
dx2=dx*dx*0.5000000000000000d0
|
|
dx3=dx*dx2*0.3333333333333333d0
|
|
dx4=dx*dx3*0.2500000000000000d0
|
|
dx5=dx*dx4*0.2000000000000000d0
|
|
dx6=dx*dx5*0.1666666666666667d0
|
|
s_s=norm*(boysval(2+ib)-boysval(3+ib)*dx +boysval(4+ib)*dx2-boysva
|
|
$l(5+ib)*dx3+boysval(6+ib)*dx4-boysval(7+ib)*dx5+boysval(8+ib)*dx6)
|
|
ttn0_1=norm*(boysval(3+ib)-boysval(4+ib)*dx +boysval(5+ib)*dx2-boy
|
|
$sval(6+ib)*dx3+boysval(7+ib)*dx4-boysval(8+ib)*dx5+boysval(9+ib)*d
|
|
$x6)
|
|
endif
|
|
alqx=alq*xpq
|
|
alqy=alq*ypq
|
|
alqz=alq*zpq
|
|
alpx=alp*xpq
|
|
alpy=alp*ypq
|
|
alpz=alp*zpq
|
|
p_s(1)=zpa*s_s-alpz*ttn0_1
|
|
p_s(2)=ypa*s_s-alpy*ttn0_1
|
|
p_s(3)=xpa*s_s-alpx*ttn0_1
|
|
r2pq1=0.5d0*psq
|
|
dcore(ij+0)=alqz*p_s(1)+r2pq1*s_s
|
|
dcore(ij+1)=alqy*p_s(1)
|
|
dcore(ij+2)=alqx*p_s(1)
|
|
dcore(ij+3)=alqz*p_s(2)
|
|
dcore(ij+4)=alqy*p_s(2)+r2pq1*s_s
|
|
dcore(ij+5)=alqx*p_s(2)
|
|
dcore(ij+6)=alqz*p_s(3)
|
|
dcore(ij+7)=alqy*p_s(3)
|
|
dcore(ij+8)=alqx*p_s(3)+r2pq1*s_s
|
|
#include "dfint_end_tc.f"
|
|
|
|
subroutine p_d_tc(
|
|
#include "dfint_beg_tc.f"
|
|
real*8 dx,dx2,dx3,dx4,dx5,dx6
|
|
real*8 sarg,sarg2
|
|
integer ib,ntbp
|
|
real*8 tt0_0,cf2,cf3,alpx,alpy,alpz,alqx,alqy,alqz,s_s,p_s(3),ttn0
|
|
$_1,s_p(3),p_p(9),p_d(18),r2pq1,r2pq(1)
|
|
cf2=cf(2)
|
|
cf3=cf(3)
|
|
#include "dfint_mid_tc.f"
|
|
if(arg.lt.1d-8) then
|
|
s_s=norm*0.2000000000000000d0
|
|
ttn0_1=norm*0.1428571428571428d0
|
|
elseif(arg.gt.74.d0) then
|
|
sarg=1.d0/dsqrt(arg)
|
|
sarg2=sarg*sarg
|
|
sarg=sarg**5
|
|
s_s=norm*cf2*sarg
|
|
sarg=sarg*sarg2
|
|
ttn0_1=norm*cf3*sarg
|
|
else
|
|
ntbp=nint(arg*20.d0)
|
|
ib=ntbp*(nmboys+1)
|
|
dx=arg-dfloat(ntbp)*0.05d0
|
|
dx2=dx*dx*0.5000000000000000d0
|
|
dx3=dx*dx2*0.3333333333333333d0
|
|
dx4=dx*dx3*0.2500000000000000d0
|
|
dx5=dx*dx4*0.2000000000000000d0
|
|
dx6=dx*dx5*0.1666666666666667d0
|
|
s_s=norm*(boysval(3+ib)-boysval(4+ib)*dx +boysval(5+ib)*dx2-boysva
|
|
$l(6+ib)*dx3+boysval(7+ib)*dx4-boysval(8+ib)*dx5+boysval(9+ib)*dx6)
|
|
ttn0_1=norm*(boysval(4+ib)-boysval(5+ib)*dx +boysval(6+ib)*dx2-boy
|
|
$sval(7+ib)*dx3+boysval(8+ib)*dx4-boysval(9+ib)*dx5+boysval(10+ib)*
|
|
$dx6)
|
|
endif
|
|
alqx=alq*xpq
|
|
alqy=alq*ypq
|
|
alqz=alq*zpq
|
|
alpx=alp*xpq
|
|
alpy=alp*ypq
|
|
alpz=alp*zpq
|
|
p_s(1)=zpa*s_s-alpz*ttn0_1
|
|
p_s(2)=ypa*s_s-alpy*ttn0_1
|
|
p_s(3)=xpa*s_s-alpx*ttn0_1
|
|
r2pq1=0.5d0*psq
|
|
s_p(1)=alqz*s_s
|
|
s_p(2)=alqy*s_s
|
|
s_p(3)=alqx*s_s
|
|
p_p(1)=alqz*p_s(1)+r2pq1*s_s
|
|
p_p(2:3)=alqz*p_s(2:3)
|
|
p_p(4)=alqy*p_s(1)
|
|
p_p(5)=alqy*p_s(2)+r2pq1*s_s
|
|
p_p(6)=alqy*p_s(3)
|
|
p_p(7:8)=alqx*p_s(1:2)
|
|
p_p(9)=alqx*p_s(3)+r2pq1*s_s
|
|
p_d(1)=alqz*p_p(1)+r2pq1*s_p(1)
|
|
p_d(2:3)=alqz*p_p(2:3)
|
|
p_d(4)=alqy*p_p(1)
|
|
p_d(5:6)=alqz*p_p(5:6)
|
|
p_d(7)=alqy*p_p(4)
|
|
p_d(8)=alqy*p_p(5)+r2pq1*s_p(2)
|
|
p_d(9)=alqy*p_p(6)
|
|
p_d(10)=alqx*p_p(1)
|
|
p_d(11:12)=alqz*p_p(8:9)
|
|
p_d(13)=alqy*p_p(7)
|
|
p_d(14)=alqx*p_p(5)
|
|
p_d(15)=alqy*p_p(9)
|
|
p_d(16:17)=alqx*p_p(7:8)
|
|
p_d(18)=alqx*p_p(9)+r2pq1*s_p(3)
|
|
dcore(ij+0:ij+2)=p_d(13:15)*1.73205080756887697113d0
|
|
dcore(ij+3:ij+5)=p_d(4:6)*1.73205080756887697113d0
|
|
dcore(ij+6:ij+8)=p_d(1:3)+p_d(7:9)*(-0.50000000000000000000d0)+p_d
|
|
$(16:18)*(-0.50000000000000000000d0)
|
|
dcore(ij+9:ij+11)=p_d(10:12)*1.73205080756887697113d0
|
|
dcore(ij+12:ij+14)=p_d(7:9)*(-0.86602540378443848557d0)+p_d(16:18)
|
|
$*0.86602540378443848557d0
|
|
#include "dfint_end_tc.f"
|
|
|
|
subroutine p_f_tc(
|
|
#include "dfint_beg_tc.f"
|
|
real*8 tt0_0,cf3,cf4
|
|
cf3=cf(3)
|
|
cf4=cf(4)
|
|
#include "dfint_mid_tc.f"
|
|
call psf_int_IN
|
|
$(norm,arg,boysval,dcore(ij),alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,alq
|
|
$,psq,cf3,cf4)
|
|
#include "dfint_end_tc.f"
|
|
|
|
subroutine p_g_tc(
|
|
#include "dfint_beg_tc.f"
|
|
real*8 tt0_0,cf4,cf5
|
|
cf4=cf(4)
|
|
cf5=cf(5)
|
|
#include "dfint_mid_tc.f"
|
|
call psg_int_IN
|
|
$(norm,arg,boysval,dcore(ij),alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,alq
|
|
$,psq,cf4,cf5)
|
|
#include "dfint_end_tc.f"
|
|
|
|
subroutine p_h_tc(
|
|
#include "dfint_beg_tc.f"
|
|
real*8 tt0_0,cf5,cf6
|
|
cf5=cf(5)
|
|
cf6=cf(6)
|
|
#include "dfint_mid_tc.f"
|
|
call psh_int_IN
|
|
$(norm,arg,boysval,dcore(ij),alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,alq
|
|
$,psq,cf5,cf6)
|
|
#include "dfint_end_tc.f"
|
|
|
|
subroutine p_i_tc(
|
|
#include "dfint_beg_tc.f"
|
|
real*8 tt0_0,cf6,cf7
|
|
cf6=cf(6)
|
|
cf7=cf(7)
|
|
#include "dfint_mid_tc.f"
|
|
call psi_int_IN
|
|
$(norm,arg,boysval,dcore(ij),alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,alq
|
|
$,psq,cf6,cf7)
|
|
#include "dfint_end_tc.f"
|
|
|
|
subroutine d_s_tc(
|
|
#include "dfint_beg_tc.f"
|
|
real*8 dx,dx2,dx3,dx4,dx5,dx6
|
|
real*8 sarg,sarg2
|
|
integer ib,ntbp
|
|
real*8 tt0_0,cf1,cf2,alpx,alpy,alpz,s_s,p_s(3),d_s(6),p_s1(3),ttn0
|
|
$_1,ttn0_2,rpd1
|
|
cf0=cf(0)
|
|
cf1=cf(1)
|
|
cf2=cf(2)
|
|
#include "dfint_mid_tc.f"
|
|
if(arg.lt.1d-8) then
|
|
s_s=norm
|
|
ttn0_1=norm*0.3333333333333333d0
|
|
ttn0_2=norm*0.2000000000000000d0
|
|
elseif(arg.gt.74.d0) then
|
|
sarg=1.d0/dsqrt(arg)
|
|
sarg2=sarg*sarg
|
|
s_s=norm*cf0*sarg
|
|
sarg=sarg*sarg2
|
|
ttn0_1=norm*cf1*sarg
|
|
sarg=sarg*sarg2
|
|
ttn0_2=norm*cf2*sarg
|
|
else
|
|
ntbp=nint(arg*20.d0)
|
|
ib=ntbp*(nmboys+1)
|
|
dx=arg-dfloat(ntbp)*0.05d0
|
|
dx2=dx*dx*0.5000000000000000d0
|
|
dx3=dx*dx2*0.3333333333333333d0
|
|
dx4=dx*dx3*0.2500000000000000d0
|
|
dx5=dx*dx4*0.2000000000000000d0
|
|
dx6=dx*dx5*0.1666666666666667d0
|
|
s_s=norm*(boysval(1+ib)-boysval(2+ib)*dx +boysval(3+ib)*dx2-boysva
|
|
$l(4+ib)*dx3+boysval(5+ib)*dx4-boysval(6+ib)*dx5+boysval(7+ib)*dx6)
|
|
ttn0_1=norm*(boysval(2+ib)-boysval(3+ib)*dx +boysval(4+ib)*dx2-boy
|
|
$sval(5+ib)*dx3+boysval(6+ib)*dx4-boysval(7+ib)*dx5+boysval(8+ib)*d
|
|
$x6)
|
|
ttn0_2=norm*(boysval(3+ib)-boysval(4+ib)*dx +boysval(5+ib)*dx2-boy
|
|
$sval(6+ib)*dx3+boysval(7+ib)*dx4-boysval(8+ib)*dx5+boysval(9+ib)*d
|
|
$x6)
|
|
endif
|
|
alpx=alp*xpq
|
|
alpy=alp*ypq
|
|
alpz=alp*zpq
|
|
p_s1(3)=xpa*ttn0_1-alpx*ttn0_2
|
|
p_s1(2)=ypa*ttn0_1-alpy*ttn0_2
|
|
p_s1(1)=zpa*ttn0_1-alpz*ttn0_2
|
|
p_s(1)=zpa*s_s-alpz*ttn0_1
|
|
p_s(2)=ypa*s_s-alpy*ttn0_1
|
|
p_s(3)=xpa*s_s-alpx*ttn0_1
|
|
rpd1=rp*(s_s-alp*ttn0_1)
|
|
d_s(1)=zpa*p_s(1)-alpz*p_s1(1)+rpd1
|
|
d_s(2)=zpa*p_s(2)-alpz*p_s1(2)
|
|
d_s(3)=ypa*p_s(2)-alpy*p_s1(2)+rpd1
|
|
d_s(4)=zpa*p_s(3)-alpz*p_s1(3)
|
|
d_s(5)=ypa*p_s(3)-alpy*p_s1(3)
|
|
d_s(6)=xpa*p_s(3)-alpx*p_s1(3)+rpd1
|
|
dcore(ij+0)=d_s(5)*1.73205080756887697113d0
|
|
dcore(ij+1)=d_s(2)*1.73205080756887697113d0
|
|
dcore(ij+2)=d_s(1)+d_s(3)*(-0.50000000000000000000d0)+d_s(6)*(-0.5
|
|
$0000000000000000000d0)
|
|
dcore(ij+3)=d_s(4)*1.73205080756887697113d0
|
|
dcore(ij+4)=d_s(3)*(-0.86602540378443848557d0)+d_s(6)*0.8660254037
|
|
$8443848557d0
|
|
#include "dfint_end_tc.f"
|
|
|
|
subroutine d_p_tc(
|
|
#include "dfint_beg_tc.f"
|
|
real*8 dx,dx2,dx3,dx4,dx5,dx6
|
|
real*8 sarg,sarg2
|
|
integer ib,ntbp
|
|
real*8 tt0_0,cf1,cf2,cf3,alpx,alpy,alpz,alqx,alqy,alqz,s_s,p_s(3),
|
|
$d_s(6),p_s1(3),ttn0_1,ttn0_2,tt(18),r2pq1,r2pq2,rpd1
|
|
cf1=cf(1)
|
|
cf2=cf(2)
|
|
cf3=cf(3)
|
|
#include "dfint_mid_tc.f"
|
|
if(arg.lt.1d-8) then
|
|
s_s=norm*0.3333333333333333d0
|
|
ttn0_1=norm*0.2000000000000000d0
|
|
ttn0_2=norm*0.1428571428571428d0
|
|
elseif(arg.gt.74.d0) then
|
|
sarg=1.d0/dsqrt(arg)
|
|
sarg2=sarg*sarg
|
|
sarg=sarg**3
|
|
s_s=norm*cf1*sarg
|
|
sarg=sarg*sarg2
|
|
ttn0_1=norm*cf2*sarg
|
|
sarg=sarg*sarg2
|
|
ttn0_2=norm*cf3*sarg
|
|
else
|
|
ntbp=nint(arg*20.d0)
|
|
ib=ntbp*(nmboys+1)
|
|
dx=arg-dfloat(ntbp)*0.05d0
|
|
dx2=dx*dx*0.5000000000000000d0
|
|
dx3=dx*dx2*0.3333333333333333d0
|
|
dx4=dx*dx3*0.2500000000000000d0
|
|
dx5=dx*dx4*0.2000000000000000d0
|
|
dx6=dx*dx5*0.1666666666666667d0
|
|
s_s=norm*(boysval(2+ib)-boysval(3+ib)*dx +boysval(4+ib)*dx2-boysva
|
|
$l(5+ib)*dx3+boysval(6+ib)*dx4-boysval(7+ib)*dx5+boysval(8+ib)*dx6)
|
|
ttn0_1=norm*(boysval(3+ib)-boysval(4+ib)*dx +boysval(5+ib)*dx2-boy
|
|
$sval(6+ib)*dx3+boysval(7+ib)*dx4-boysval(8+ib)*dx5+boysval(9+ib)*d
|
|
$x6)
|
|
ttn0_2=norm*(boysval(4+ib)-boysval(5+ib)*dx +boysval(6+ib)*dx2-boy
|
|
$sval(7+ib)*dx3+boysval(8+ib)*dx4-boysval(9+ib)*dx5+boysval(10+ib)*
|
|
$dx6)
|
|
endif
|
|
alqx=alq*xpq
|
|
alqy=alq*ypq
|
|
alqz=alq*zpq
|
|
alpx=alp*xpq
|
|
alpy=alp*ypq
|
|
alpz=alp*zpq
|
|
p_s1(3)=xpa*ttn0_1-alpx*ttn0_2
|
|
p_s1(2)=ypa*ttn0_1-alpy*ttn0_2
|
|
p_s1(1)=zpa*ttn0_1-alpz*ttn0_2
|
|
p_s(1)=zpa*s_s-alpz*ttn0_1
|
|
p_s(2)=ypa*s_s-alpy*ttn0_1
|
|
p_s(3)=xpa*s_s-alpx*ttn0_1
|
|
rpd1=rp*(s_s-alp*ttn0_1)
|
|
d_s(1)=zpa*p_s(1)-alpz*p_s1(1)+rpd1
|
|
d_s(2)=zpa*p_s(2)-alpz*p_s1(2)
|
|
d_s(3)=ypa*p_s(2)-alpy*p_s1(2)+rpd1
|
|
d_s(4)=zpa*p_s(3)-alpz*p_s1(3)
|
|
d_s(5)=ypa*p_s(3)-alpy*p_s1(3)
|
|
d_s(6)=xpa*p_s(3)-alpx*p_s1(3)+rpd1
|
|
r2pq1=0.5d0*psq
|
|
r2pq2=2.d0*r2pq1
|
|
tt(1)=alqz*d_s(1)+r2pq2*p_s(1)
|
|
tt(2)=alqy*d_s(1)
|
|
tt(3)=alqx*d_s(1)
|
|
tt(4)=alqz*d_s(2)+r2pq1*p_s(2)
|
|
tt(5)=alqy*d_s(2)+r2pq1*p_s(1)
|
|
tt(6)=alqx*d_s(2)
|
|
tt(7)=alqz*d_s(3)
|
|
tt(8)=alqy*d_s(3)+r2pq2*p_s(2)
|
|
tt(9)=alqx*d_s(3)
|
|
tt(10)=alqz*d_s(4)+r2pq1*p_s(3)
|
|
tt(11)=alqy*d_s(4)
|
|
tt(12)=alqx*d_s(4)+r2pq1*p_s(1)
|
|
tt(13)=alqz*d_s(5)
|
|
tt(14)=alqy*d_s(5)+r2pq1*p_s(3)
|
|
tt(15)=alqx*d_s(5)+r2pq1*p_s(2)
|
|
tt(16)=alqz*d_s(6)
|
|
tt(17)=alqy*d_s(6)
|
|
tt(18)=alqx*d_s(6)+r2pq2*p_s(3)
|
|
dcore(ij+0:ij+2)=tt(13:15)*1.73205080756887697113d0
|
|
dcore(ij+3:ij+5)=tt(4:6)*1.73205080756887697113d0
|
|
dcore(ij+6:ij+8)=tt(1:3)+tt(7:9)*(-0.50000000000000000000d0)+tt(16
|
|
$:18)*(-0.50000000000000000000d0)
|
|
dcore(ij+9:ij+11)=tt(10:12)*1.73205080756887697113d0
|
|
dcore(ij+12:ij+14)=tt(7:9)*(-0.86602540378443848557d0)+tt(16:18)*0
|
|
$.86602540378443848557d0
|
|
#include "dfint_end_tc.f"
|
|
|
|
subroutine d_d_tc(
|
|
#include "dfint_beg_tc.f"
|
|
real*8 dx,dx2,dx3,dx4,dx5,dx6
|
|
real*8 sarg,sarg2
|
|
integer ib,ntbp,ki
|
|
real*8 tt0_0,cf2,cf3,cf4,alpx,alpy,alpz,alqx,alqy,alqz,s_s,p_s(3),
|
|
$d_s(6),p_s1(3),ttn0_1,ttn0_2,p_p(9),d_p(18),d_d(36),spk(30),spi(30
|
|
$),r2pq1,r2pq(2),rr2pq(2),rpd1
|
|
cf2=cf(2)
|
|
cf3=cf(3)
|
|
cf4=cf(4)
|
|
#include "dfint_mid_tc.f"
|
|
if(arg.lt.1d-8) then
|
|
s_s=norm*0.2000000000000000d0
|
|
ttn0_1=norm*0.1428571428571428d0
|
|
ttn0_2=norm*0.1111111111111111d0
|
|
elseif(arg.gt.74.d0) then
|
|
sarg=1.d0/dsqrt(arg)
|
|
sarg2=sarg*sarg
|
|
sarg=sarg**5
|
|
s_s=norm*cf2*sarg
|
|
sarg=sarg*sarg2
|
|
ttn0_1=norm*cf3*sarg
|
|
sarg=sarg*sarg2
|
|
ttn0_2=norm*cf4*sarg
|
|
else
|
|
ntbp=nint(arg*20.d0)
|
|
ib=ntbp*(nmboys+1)
|
|
dx=arg-dfloat(ntbp)*0.05d0
|
|
dx2=dx*dx*0.5000000000000000d0
|
|
dx3=dx*dx2*0.3333333333333333d0
|
|
dx4=dx*dx3*0.2500000000000000d0
|
|
dx5=dx*dx4*0.2000000000000000d0
|
|
dx6=dx*dx5*0.1666666666666667d0
|
|
s_s=norm*(boysval(3+ib)-boysval(4+ib)*dx +boysval(5+ib)*dx2-boysva
|
|
$l(6+ib)*dx3+boysval(7+ib)*dx4-boysval(8+ib)*dx5+boysval(9+ib)*dx6)
|
|
ttn0_1=norm*(boysval(4+ib)-boysval(5+ib)*dx +boysval(6+ib)*dx2-boy
|
|
$sval(7+ib)*dx3+boysval(8+ib)*dx4-boysval(9+ib)*dx5+boysval(10+ib)*
|
|
$dx6)
|
|
ttn0_2=norm*(boysval(5+ib)-boysval(6+ib)*dx +boysval(7+ib)*dx2-boy
|
|
$sval(8+ib)*dx3+boysval(9+ib)*dx4-boysval(10+ib)*dx5+boysval(11+ib)
|
|
$*dx6)
|
|
endif
|
|
alqx=alq*xpq
|
|
alqy=alq*ypq
|
|
alqz=alq*zpq
|
|
alpx=alp*xpq
|
|
alpy=alp*ypq
|
|
alpz=alp*zpq
|
|
p_s1(3)=xpa*ttn0_1-alpx*ttn0_2
|
|
p_s1(2)=ypa*ttn0_1-alpy*ttn0_2
|
|
p_s1(1)=zpa*ttn0_1-alpz*ttn0_2
|
|
p_s(1)=zpa*s_s-alpz*ttn0_1
|
|
p_s(2)=ypa*s_s-alpy*ttn0_1
|
|
p_s(3)=xpa*s_s-alpx*ttn0_1
|
|
rpd1=rp*(s_s-alp*ttn0_1)
|
|
d_s(1)=zpa*p_s(1)-alpz*p_s1(1)+rpd1
|
|
d_s(2)=zpa*p_s(2)-alpz*p_s1(2)
|
|
d_s(3)=ypa*p_s(2)-alpy*p_s1(2)+rpd1
|
|
d_s(4)=zpa*p_s(3)-alpz*p_s1(3)
|
|
d_s(5)=ypa*p_s(3)-alpy*p_s1(3)
|
|
d_s(6)=xpa*p_s(3)-alpx*p_s1(3)+rpd1
|
|
r2pq(1)=0.5d0*psq
|
|
r2pq(2)=2.d0*r2pq(1)
|
|
rr2pq(2)=r2pq(1)
|
|
rr2pq(1)=r2pq(2)
|
|
p_p(1)=alqz*p_s(1)+r2pq(1)*s_s
|
|
p_p(2:3)=alqz*p_s(2:3)
|
|
p_p(4)=alqy*p_s(1)
|
|
p_p(5)=alqy*p_s(2)+r2pq(1)*s_s
|
|
p_p(6)=alqy*p_s(3)
|
|
p_p(7:8)=alqx*p_s(1:2)
|
|
p_p(9)=alqx*p_s(3)+r2pq(1)*s_s
|
|
d_p(1:2)=alqz*d_s(1:2)+rr2pq(1:2)*p_s(1:2)
|
|
d_p(3)=alqz*d_s(3)
|
|
d_p(4)=alqz*d_s(4)+r2pq(1)*p_s(3)
|
|
d_p(5:6)=alqz*d_s(5:6)
|
|
d_p(7)=alqy*d_s(1)
|
|
d_p(8:9)=alqy*d_s(2:3)+r2pq(1:2)*p_s(1:2)
|
|
d_p(10)=alqy*d_s(4)
|
|
d_p(11)=alqy*d_s(5)+r2pq(1)*p_s(3)
|
|
d_p(12)=alqy*d_s(6)
|
|
d_p(13:15)=alqx*d_s(1:3)
|
|
d_p(16:17)=alqx*d_s(4:5)+r2pq(1)*p_s(1:2)
|
|
d_p(18)=alqx*d_s(6)+r2pq(2)*p_s(3)
|
|
d_d(1:2)=alqz*d_p(1:2)+rr2pq(1:2)*p_p(1:2)
|
|
d_d(3)=alqz*d_p(3)
|
|
d_d(4)=alqz*d_p(4)+r2pq(1)*p_p(3)
|
|
d_d(5:6)=alqz*d_p(5:6)
|
|
d_d(7)=alqy*d_p(1)
|
|
d_d(8)=alqz*d_p(8)+r2pq(1)*p_p(5)
|
|
d_d(9)=alqz*d_p(9)
|
|
d_d(10)=alqy*d_p(4)
|
|
d_d(11:12)=alqz*d_p(11:12)
|
|
d_d(13)=alqy*d_p(7)
|
|
d_d(14:15)=alqy*d_p(8:9)+r2pq(1:2)*p_p(4:5)
|
|
d_d(16)=alqy*d_p(10)
|
|
d_d(17)=alqy*d_p(11)+r2pq(1)*p_p(6)
|
|
d_d(18)=alqy*d_p(12)
|
|
d_d(19:20)=alqx*d_p(1:2)
|
|
d_d(21)=alqz*d_p(15)
|
|
d_d(22)=alqz*d_p(16)+r2pq(1)*p_p(9)
|
|
d_d(23:24)=alqz*d_p(17:18)
|
|
d_d(25)=alqy*d_p(13)
|
|
d_d(26:27)=alqx*d_p(8:9)
|
|
d_d(28)=alqy*d_p(16)
|
|
d_d(29)=alqy*d_p(17)+r2pq(1)*p_p(9)
|
|
d_d(30)=alqy*d_p(18)
|
|
d_d(31:33)=alqx*d_p(13:15)
|
|
d_d(34:35)=alqx*d_p(16:17)+r2pq(1)*p_p(7:8)
|
|
d_d(36)=alqx*d_p(18)+r2pq(2)*p_p(9)
|
|
spk(1:6)=d_d(25:30)*1.73205080756887697113d0
|
|
spk(7:12)=d_d(7:12)*1.73205080756887697113d0
|
|
spk(13:18)=d_d(1:6)+d_d(13:18)*(-0.50000000000000000000d0)+d_d(31:
|
|
$36)*(-0.50000000000000000000d0)
|
|
spk(19:24)=d_d(19:24)*1.73205080756887697113d0
|
|
spk(25:30)=d_d(13:18)*(-0.86602540378443848557d0)+d_d(31:36)*0.866
|
|
$02540378443848557d0
|
|
do ii=1,5
|
|
do ki=1,6
|
|
spi((ki-1)*5+ii)=spk((ii-1)*6+ki)
|
|
enddo
|
|
enddo
|
|
dcore(ij+0:ij+4)=spi(21:25)*1.73205080756887697113d0
|
|
dcore(ij+5:ij+9)=spi(6:10)*1.73205080756887697113d0
|
|
dcore(ij+10:ij+14)=spi(1:5)+spi(11:15)*(-0.50000000000000000000d0)
|
|
$+spi(26:30)*(-0.50000000000000000000d0)
|
|
dcore(ij+15:ij+19)=spi(16:20)*1.73205080756887697113d0
|
|
dcore(ij+20:ij+24)=spi(11:15)*(-0.86602540378443848557d0)+spi(26:3
|
|
$0)*0.86602540378443848557d0
|
|
#include "dfint_end_tc.f"
|
|
|
|
subroutine d_f_tc(
|
|
#include "dfint_beg_tc.f"
|
|
real*8 tt0_0,cf3,cf4,cf5
|
|
cf3=cf(3)
|
|
cf4=cf(4)
|
|
cf5=cf(5)
|
|
#include "dfint_mid_tc.f"
|
|
call dsf_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf3,cf4,cf5)
|
|
#include "dfint_end_tc.f"
|
|
|
|
subroutine d_g_tc(
|
|
#include "dfint_beg_tc.f"
|
|
real*8 tt0_0,cf4,cf5,cf6
|
|
cf4=cf(4)
|
|
cf5=cf(5)
|
|
cf6=cf(6)
|
|
#include "dfint_mid_tc.f"
|
|
call dsg_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf4,cf5,cf6)
|
|
#include "dfint_end_tc.f"
|
|
|
|
subroutine d_h_tc(
|
|
#include "dfint_beg_tc.f"
|
|
real*8 tt0_0,cf5,cf6,cf7
|
|
cf5=cf(5)
|
|
cf6=cf(6)
|
|
cf7=cf(7)
|
|
#include "dfint_mid_tc.f"
|
|
call dsh_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf5,cf6,cf7)
|
|
#include "dfint_end_tc.f"
|
|
|
|
subroutine d_i_tc(
|
|
#include "dfint_beg_tc.f"
|
|
real*8 tt0_0,cf6,cf7,cf8
|
|
cf6=cf(6)
|
|
cf7=cf(7)
|
|
cf8=cf(8)
|
|
#include "dfint_mid_tc.f"
|
|
call dsi_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf6,cf7,cf8)
|
|
#include "dfint_end_tc.f"
|
|
|
|
subroutine f_s_tc(
|
|
#include "dfint_beg_tc.f"
|
|
real*8 dx,dx2,dx3,dx4,dx5,dx6
|
|
real*8 sarg,sarg2
|
|
integer ib,ntbp
|
|
real*8 tt0_0,cf1,cf2,cf3,alpx,alpy,alpz,s_s,p_s(3),d_s(6),f_s(10),
|
|
$p_s1(3),p_s2(3),d_s1(6),ttn0_1,ttn0_2,ttn0_3,rpd1
|
|
cf0=cf(0)
|
|
cf1=cf(1)
|
|
cf2=cf(2)
|
|
cf3=cf(3)
|
|
#include "dfint_mid_tc.f"
|
|
if(arg.lt.1d-8) then
|
|
s_s=norm
|
|
ttn0_1=norm*0.3333333333333333d0
|
|
ttn0_2=norm*0.2000000000000000d0
|
|
ttn0_3=norm*0.1428571428571428d0
|
|
elseif(arg.gt.74.d0) then
|
|
sarg=1.d0/dsqrt(arg)
|
|
sarg2=sarg*sarg
|
|
s_s=norm*cf0*sarg
|
|
sarg=sarg*sarg2
|
|
ttn0_1=norm*cf1*sarg
|
|
sarg=sarg*sarg2
|
|
ttn0_2=norm*cf2*sarg
|
|
sarg=sarg*sarg2
|
|
ttn0_3=norm*cf3*sarg
|
|
else
|
|
ntbp=nint(arg*20.d0)
|
|
ib=ntbp*(nmboys+1)
|
|
dx=arg-dfloat(ntbp)*0.05d0
|
|
dx2=dx*dx*0.5000000000000000d0
|
|
dx3=dx*dx2*0.3333333333333333d0
|
|
dx4=dx*dx3*0.2500000000000000d0
|
|
dx5=dx*dx4*0.2000000000000000d0
|
|
dx6=dx*dx5*0.1666666666666667d0
|
|
s_s=norm*(boysval(1+ib)-boysval(2+ib)*dx +boysval(3+ib)*dx2-boysva
|
|
$l(4+ib)*dx3+boysval(5+ib)*dx4-boysval(6+ib)*dx5+boysval(7+ib)*dx6)
|
|
ttn0_1=norm*(boysval(2+ib)-boysval(3+ib)*dx +boysval(4+ib)*dx2-boy
|
|
$sval(5+ib)*dx3+boysval(6+ib)*dx4-boysval(7+ib)*dx5+boysval(8+ib)*d
|
|
$x6)
|
|
ttn0_2=norm*(boysval(3+ib)-boysval(4+ib)*dx +boysval(5+ib)*dx2-boy
|
|
$sval(6+ib)*dx3+boysval(7+ib)*dx4-boysval(8+ib)*dx5+boysval(9+ib)*d
|
|
$x6)
|
|
ttn0_3=norm*(boysval(4+ib)-boysval(5+ib)*dx +boysval(6+ib)*dx2-boy
|
|
$sval(7+ib)*dx3+boysval(8+ib)*dx4-boysval(9+ib)*dx5+boysval(10+ib)*
|
|
$dx6)
|
|
endif
|
|
alpx=alp*xpq
|
|
alpy=alp*ypq
|
|
alpz=alp*zpq
|
|
p_s2(3)=xpa*ttn0_2-alpx*ttn0_3
|
|
p_s2(2)=ypa*ttn0_2-alpy*ttn0_3
|
|
p_s2(1)=zpa*ttn0_2-alpz*ttn0_3
|
|
p_s1(3)=xpa*ttn0_1-alpx*ttn0_2
|
|
p_s1(2)=ypa*ttn0_1-alpy*ttn0_2
|
|
p_s1(1)=zpa*ttn0_1-alpz*ttn0_2
|
|
p_s(1)=zpa*s_s-alpz*ttn0_1
|
|
p_s(2)=ypa*s_s-alpy*ttn0_1
|
|
p_s(3)=xpa*s_s-alpx*ttn0_1
|
|
rpd1=rp*(ttn0_1-alp*ttn0_2)
|
|
d_s1(1)=zpa*p_s1(1)-alpz*p_s2(1)+rpd1
|
|
d_s1(3)=ypa*p_s1(2)-alpy*p_s2(2)+rpd1
|
|
d_s1(5)=ypa*p_s1(3)-alpy*p_s2(3)
|
|
d_s1(6)=xpa*p_s1(3)-alpx*p_s2(3)+rpd1
|
|
rpd1=rp*(s_s-alp*ttn0_1)
|
|
d_s(1)=zpa*p_s(1)-alpz*p_s1(1)+rpd1
|
|
d_s(3)=ypa*p_s(2)-alpy*p_s1(2)+rpd1
|
|
d_s(5)=ypa*p_s(3)-alpy*p_s1(3)
|
|
d_s(6)=xpa*p_s(3)-alpx*p_s1(3)+rpd1
|
|
f_s(1)=zpa*d_s(1)-alpz*d_s1(1)+2.d0*rp*(p_s(1)-alp*p_s1(1))
|
|
f_s(2)=ypa*d_s(1)-alpy*d_s1(1)
|
|
f_s(3)=zpa*d_s(3)-alpz*d_s1(3)
|
|
f_s(4)=ypa*d_s(3)-alpy*d_s1(3)+2.d0*rp*(p_s(2)-alp*p_s1(2))
|
|
f_s(5)=xpa*d_s(1)-alpx*d_s1(1)
|
|
f_s(6)=zpa*d_s(5)-alpz*d_s1(5)
|
|
f_s(7)=xpa*d_s(3)-alpx*d_s1(3)
|
|
f_s(8)=zpa*d_s(6)-alpz*d_s1(6)
|
|
f_s(9)=ypa*d_s(6)-alpy*d_s1(6)
|
|
f_s(10)=xpa*d_s(6)-alpx*d_s1(6)+2.d0*rp*(p_s(3)-alp*p_s1(3))
|
|
dcore(ij+0)=f_s(4)*(-0.79056941504209476967d0)+f_s(9)*2.3717082451
|
|
$2628453107d0
|
|
dcore(ij+1)=f_s(6)*3.87298334620741657730d0
|
|
dcore(ij+2)=f_s(2)*2.44948974278317788134d0+f_s(4)*(-0.61237243569
|
|
$579447033d0)+f_s(9)*(-0.61237243569579447033d0)
|
|
dcore(ij+3)=f_s(1)+f_s(3)*(-1.50000000000000000000d0)+f_s(8)*(-1.5
|
|
$0000000000000000000d0)
|
|
dcore(ij+4)=f_s(5)*2.44948974278317788134d0+f_s(7)*(-0.61237243569
|
|
$579447033d0)+f_s(10)*(-0.61237243569579447033d0)
|
|
dcore(ij+5)=f_s(3)*(-1.93649167310370828865d0)+f_s(8)*1.9364916731
|
|
$0370828865d0
|
|
dcore(ij+6)=f_s(7)*(-2.37170824512628453107d0)+f_s(10)*0.790569415
|
|
$04209476967d0
|
|
#include "dfint_end_tc.f"
|
|
|
|
subroutine f_p_tc(
|
|
#include "dfint_beg_tc.f"
|
|
real*8 tt0_0,cf1,cf2,cf3,cf4
|
|
cf1=cf(1)
|
|
cf2=cf(2)
|
|
cf3=cf(3)
|
|
cf4=cf(4)
|
|
#include "dfint_mid_tc.f"
|
|
call fsp_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf1,cf2,cf3,cf4)
|
|
#include "dfint_end_tc.f"
|
|
|
|
subroutine f_d_tc(
|
|
#include "dfint_beg_tc.f"
|
|
real*8 tt0_0,cf2,cf3,cf4,cf5
|
|
cf2=cf(2)
|
|
cf3=cf(3)
|
|
cf4=cf(4)
|
|
cf5=cf(5)
|
|
#include "dfint_mid_tc.f"
|
|
call fsd_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf2,cf3,cf4,cf5)
|
|
#include "dfint_end_tc.f"
|
|
|
|
subroutine f_f_tc(
|
|
#include "dfint_beg_tc.f"
|
|
real*8 tt0_0,cf3,cf4,cf5,cf6
|
|
cf3=cf(3)
|
|
cf4=cf(4)
|
|
cf5=cf(5)
|
|
cf6=cf(6)
|
|
#include "dfint_mid_tc.f"
|
|
call fsf_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf3,cf4,cf5,cf6)
|
|
#include "dfint_end_tc.f"
|
|
|
|
subroutine f_g_tc(
|
|
#include "dfint_beg_tc.f"
|
|
real*8 tt0_0,cf4,cf5,cf6,cf7
|
|
cf4=cf(4)
|
|
cf5=cf(5)
|
|
cf6=cf(6)
|
|
cf7=cf(7)
|
|
#include "dfint_mid_tc.f"
|
|
call fsg_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf4,cf5,cf6,cf7)
|
|
#include "dfint_end_tc.f"
|
|
|
|
subroutine f_h_tc(
|
|
#include "dfint_beg_tc.f"
|
|
real*8 tt0_0,cf5,cf6,cf7,cf8
|
|
cf5=cf(5)
|
|
cf6=cf(6)
|
|
cf7=cf(7)
|
|
cf8=cf(8)
|
|
#include "dfint_mid_tc.f"
|
|
call fsh_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf5,cf6,cf7,cf8)
|
|
#include "dfint_end_tc.f"
|
|
|
|
subroutine f_i_tc(
|
|
#include "dfint_beg_tc.f"
|
|
real*8 tt0_0,cf6,cf7,cf8,cf9
|
|
cf6=cf(6)
|
|
cf7=cf(7)
|
|
cf8=cf(8)
|
|
cf9=cf(9)
|
|
#include "dfint_mid_tc.f"
|
|
call fsi_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf6,cf7,cf8,cf9)
|
|
#include "dfint_end_tc.f"
|
|
|
|
subroutine g_s_tc(
|
|
#include "dfint_beg_tc.f"
|
|
real*8 dx,dx2,dx3,dx4,dx5,dx6
|
|
real*8 sarg,sarg2
|
|
integer ib,ntbp
|
|
real*8 tt0_0,cf1,cf2,cf3,cf4,alpx,alpy,alpz,s_s,p_s(3),d_s(6),f_s(
|
|
$10),g_s(15),p_s1(3),p_s2(3),p_s3(3),d_s1(6),d_s2(6),f_s1(10),ttn0_
|
|
$1,ttn0_2,ttn0_3,ttn0_4,rpd1,rpd2,rpd3
|
|
cf0=cf(0)
|
|
cf1=cf(1)
|
|
cf2=cf(2)
|
|
cf3=cf(3)
|
|
cf4=cf(4)
|
|
#include "dfint_mid_tc.f"
|
|
if(arg.lt.1d-8) then
|
|
s_s=norm
|
|
ttn0_1=norm*0.3333333333333333d0
|
|
ttn0_2=norm*0.2000000000000000d0
|
|
ttn0_3=norm*0.1428571428571428d0
|
|
ttn0_4=norm*0.1111111111111111d0
|
|
elseif(arg.gt.74.d0) then
|
|
sarg=1.d0/dsqrt(arg)
|
|
sarg2=sarg*sarg
|
|
s_s=norm*cf0*sarg
|
|
sarg=sarg*sarg2
|
|
ttn0_1=norm*cf1*sarg
|
|
sarg=sarg*sarg2
|
|
ttn0_2=norm*cf2*sarg
|
|
sarg=sarg*sarg2
|
|
ttn0_3=norm*cf3*sarg
|
|
sarg=sarg*sarg2
|
|
ttn0_4=norm*cf4*sarg
|
|
else
|
|
ntbp=nint(arg*20.d0)
|
|
ib=ntbp*(nmboys+1)
|
|
dx=arg-dfloat(ntbp)*0.05d0
|
|
dx2=dx*dx*0.5000000000000000d0
|
|
dx3=dx*dx2*0.3333333333333333d0
|
|
dx4=dx*dx3*0.2500000000000000d0
|
|
dx5=dx*dx4*0.2000000000000000d0
|
|
dx6=dx*dx5*0.1666666666666667d0
|
|
s_s=norm*(boysval(1+ib)-boysval(2+ib)*dx +boysval(3+ib)*dx2-boysva
|
|
$l(4+ib)*dx3+boysval(5+ib)*dx4-boysval(6+ib)*dx5+boysval(7+ib)*dx6)
|
|
ttn0_1=norm*(boysval(2+ib)-boysval(3+ib)*dx +boysval(4+ib)*dx2-boy
|
|
$sval(5+ib)*dx3+boysval(6+ib)*dx4-boysval(7+ib)*dx5+boysval(8+ib)*d
|
|
$x6)
|
|
ttn0_2=norm*(boysval(3+ib)-boysval(4+ib)*dx +boysval(5+ib)*dx2-boy
|
|
$sval(6+ib)*dx3+boysval(7+ib)*dx4-boysval(8+ib)*dx5+boysval(9+ib)*d
|
|
$x6)
|
|
ttn0_3=norm*(boysval(4+ib)-boysval(5+ib)*dx +boysval(6+ib)*dx2-boy
|
|
$sval(7+ib)*dx3+boysval(8+ib)*dx4-boysval(9+ib)*dx5+boysval(10+ib)*
|
|
$dx6)
|
|
ttn0_4=norm*(boysval(5+ib)-boysval(6+ib)*dx +boysval(7+ib)*dx2-boy
|
|
$sval(8+ib)*dx3+boysval(9+ib)*dx4-boysval(10+ib)*dx5+boysval(11+ib)
|
|
$*dx6)
|
|
endif
|
|
alpx=alp*xpq
|
|
alpy=alp*ypq
|
|
alpz=alp*zpq
|
|
p_s3(3)=xpa*ttn0_3-alpx*ttn0_4
|
|
p_s3(2)=ypa*ttn0_3-alpy*ttn0_4
|
|
p_s3(1)=zpa*ttn0_3-alpz*ttn0_4
|
|
p_s2(3)=xpa*ttn0_2-alpx*ttn0_3
|
|
p_s2(2)=ypa*ttn0_2-alpy*ttn0_3
|
|
p_s2(1)=zpa*ttn0_2-alpz*ttn0_3
|
|
p_s1(3)=xpa*ttn0_1-alpx*ttn0_2
|
|
p_s1(2)=ypa*ttn0_1-alpy*ttn0_2
|
|
p_s1(1)=zpa*ttn0_1-alpz*ttn0_2
|
|
p_s(1)=zpa*s_s-alpz*ttn0_1
|
|
p_s(2)=ypa*s_s-alpy*ttn0_1
|
|
p_s(3)=xpa*s_s-alpx*ttn0_1
|
|
rpd1=rp*(ttn0_2-alp*ttn0_3)
|
|
d_s2(1)=zpa*p_s2(1)-alpz*p_s3(1)+rpd1
|
|
d_s2(3)=ypa*p_s2(2)-alpy*p_s3(2)+rpd1
|
|
d_s2(6)=xpa*p_s2(3)-alpx*p_s3(3)+rpd1
|
|
rpd1=rp*(ttn0_1-alp*ttn0_2)
|
|
d_s1(1)=zpa*p_s1(1)-alpz*p_s2(1)+rpd1
|
|
d_s1(3)=ypa*p_s1(2)-alpy*p_s2(2)+rpd1
|
|
d_s1(6)=xpa*p_s1(3)-alpx*p_s2(3)+rpd1
|
|
f_s1(1)=zpa*d_s1(1)-alpz*d_s2(1)+2.d0*rp*(p_s1(1)-alp*p_s2(1))
|
|
f_s1(3)=zpa*d_s1(3)-alpz*d_s2(3)
|
|
f_s1(4)=ypa*d_s1(3)-alpy*d_s2(3)+2.d0*rp*(p_s1(2)-alp*p_s2(2))
|
|
f_s1(5)=xpa*d_s1(1)-alpx*d_s2(1)
|
|
f_s1(9)=ypa*d_s1(6)-alpy*d_s2(6)
|
|
f_s1(10)=xpa*d_s1(6)-alpx*d_s2(6)+2.d0*rp*(p_s1(3)-alp*p_s2(3))
|
|
rpd1=rp*(s_s-alp*ttn0_1)
|
|
d_s(1)=zpa*p_s(1)-alpz*p_s1(1)+rpd1
|
|
d_s(3)=ypa*p_s(2)-alpy*p_s1(2)+rpd1
|
|
d_s(6)=xpa*p_s(3)-alpx*p_s1(3)+rpd1
|
|
f_s(1)=zpa*d_s(1)-alpz*d_s1(1)+2.d0*rp*(p_s(1)-alp*p_s1(1))
|
|
f_s(3)=zpa*d_s(3)-alpz*d_s1(3)
|
|
f_s(4)=ypa*d_s(3)-alpy*d_s1(3)+2.d0*rp*(p_s(2)-alp*p_s1(2))
|
|
f_s(5)=xpa*d_s(1)-alpx*d_s1(1)
|
|
f_s(9)=ypa*d_s(6)-alpy*d_s1(6)
|
|
f_s(10)=xpa*d_s(6)-alpx*d_s1(6)+2.d0*rp*(p_s(3)-alp*p_s1(3))
|
|
rpd1=rp*(d_s(1)-alp*d_s1(1))
|
|
rpd2=rp*(d_s(3)-alp*d_s1(3))
|
|
rpd3=rp*(d_s(6)-alp*d_s1(6))
|
|
g_s(1)=zpa*f_s(1)-alpz*f_s1(1)+3.d0*rpd1
|
|
g_s(2)=ypa*f_s(1)-alpy*f_s1(1)
|
|
g_s(3)=zpa*f_s(3)-alpz*f_s1(3)+rpd2
|
|
g_s(4)=zpa*f_s(4)-alpz*f_s1(4)
|
|
g_s(5)=ypa*f_s(4)-alpy*f_s1(4)+3.d0*rpd2
|
|
g_s(6)=xpa*f_s(1)-alpx*f_s1(1)
|
|
g_s(7)=ypa*f_s(5)-alpy*f_s1(5)
|
|
g_s(8)=xpa*f_s(3)-alpx*f_s1(3)
|
|
g_s(9)=xpa*f_s(4)-alpx*f_s1(4)
|
|
g_s(10)=xpa*f_s(5)-alpx*f_s1(5)+rpd1
|
|
g_s(11)=zpa*f_s(9)-alpz*f_s1(9)
|
|
g_s(12)=ypa*f_s(9)-alpy*f_s1(9)+rpd3
|
|
g_s(13)=zpa*f_s(10)-alpz*f_s1(10)
|
|
g_s(14)=ypa*f_s(10)-alpy*f_s1(10)
|
|
g_s(15)=xpa*f_s(10)-alpx*f_s1(10)+3.d0*rpd3
|
|
dcore(ij+0)=g_s(9)*(-2.95803989154980806475d0)+g_s(14)*2.958039891
|
|
$54980806475d0
|
|
dcore(ij+1)=g_s(4)*(-2.09165006633518890666d0)+g_s(11)*6.274950199
|
|
$00556627590d0
|
|
dcore(ij+2)=g_s(7)*6.70820393249936941515d0+g_s(9)*(-1.11803398874
|
|
$989490253d0)+g_s(14)*(-1.11803398874989490253d0)
|
|
dcore(ij+3)=g_s(2)*3.16227766016837907870d0+g_s(4)*(-2.37170824512
|
|
$628453107d0)+g_s(11)*(-2.37170824512628453107d0)
|
|
dcore(ij+4)=g_s(1)+g_s(3)*(-3.00000000000000000000d0)+g_s(5)*0.375
|
|
$00000000000000000d0+g_s(10)*(-3.00000000000000000000d0)+g_s(12)*0.
|
|
$75000000000000000000d0+g_s(15)*0.37500000000000000000d0
|
|
dcore(ij+5)=g_s(6)*3.16227766016837907870d0+g_s(8)*(-2.37170824512
|
|
$628453107d0)+g_s(13)*(-2.37170824512628453107d0)
|
|
dcore(ij+6)=g_s(3)*(-3.35410196624968470758d0)+g_s(5)*0.5590169943
|
|
$7494745126d0+g_s(10)*3.35410196624968470758d0+g_s(15)*(-0.55901699
|
|
$437494745126d0)
|
|
dcore(ij+7)=g_s(8)*(-6.27495019900556627590d0)+g_s(13)*2.091650066
|
|
$33518890666d0
|
|
dcore(ij+8)=g_s(5)*0.73950997288745201619d0+g_s(12)*(-4.4370598373
|
|
$2471231917d0)+g_s(15)*0.73950997288745201619d0
|
|
#include "dfint_end_tc.f"
|
|
|
|
subroutine g_p_tc(
|
|
#include "dfint_beg_tc.f"
|
|
real*8 tt0_0,cf1,cf2,cf3,cf4,cf5
|
|
cf1=cf(1)
|
|
cf2=cf(2)
|
|
cf3=cf(3)
|
|
cf4=cf(4)
|
|
cf5=cf(5)
|
|
#include "dfint_mid_tc.f"
|
|
call gsp_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf1,cf2,cf3,cf4,cf5)
|
|
#include "dfint_end_tc.f"
|
|
|
|
subroutine g_d_tc(
|
|
#include "dfint_beg_tc.f"
|
|
real*8 tt0_0,cf2,cf3,cf4,cf5,cf6
|
|
cf2=cf(2)
|
|
cf3=cf(3)
|
|
cf4=cf(4)
|
|
cf5=cf(5)
|
|
cf6=cf(6)
|
|
#include "dfint_mid_tc.f"
|
|
call gsd_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf2,cf3,cf4,cf5,cf6)
|
|
#include "dfint_end_tc.f"
|
|
|
|
subroutine g_f_tc(
|
|
#include "dfint_beg_tc.f"
|
|
real*8 tt0_0,cf3,cf4,cf5,cf6,cf7
|
|
cf3=cf(3)
|
|
cf4=cf(4)
|
|
cf5=cf(5)
|
|
cf6=cf(6)
|
|
cf7=cf(7)
|
|
#include "dfint_mid_tc.f"
|
|
call gsf_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf3,cf4,cf5,cf6,cf7)
|
|
#include "dfint_end_tc.f"
|
|
|
|
subroutine g_g_tc(
|
|
#include "dfint_beg_tc.f"
|
|
real*8 tt0_0,cf4,cf5,cf6,cf7,cf8
|
|
cf4=cf(4)
|
|
cf5=cf(5)
|
|
cf6=cf(6)
|
|
cf7=cf(7)
|
|
cf8=cf(8)
|
|
#include "dfint_mid_tc.f"
|
|
call gsg_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf4,cf5,cf6,cf7,cf8)
|
|
#include "dfint_end_tc.f"
|
|
|
|
subroutine g_h_tc(
|
|
#include "dfint_beg_tc.f"
|
|
real*8 tt0_0,cf5,cf6,cf7,cf8,cf9
|
|
cf5=cf(5)
|
|
cf6=cf(6)
|
|
cf7=cf(7)
|
|
cf8=cf(8)
|
|
cf9=cf(9)
|
|
#include "dfint_mid_tc.f"
|
|
call gsh_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf5,cf6,cf7,cf8,cf9)
|
|
#include "dfint_end_tc.f"
|
|
|
|
subroutine g_i_tc(
|
|
#include "dfint_beg_tc.f"
|
|
real*8 tt0_0,cf6,cf7,cf8,cf9,cf10
|
|
cf6=cf(6)
|
|
cf7=cf(7)
|
|
cf8=cf(8)
|
|
cf9=cf(9)
|
|
cf10=cf(10)
|
|
#include "dfint_mid_tc.f"
|
|
call gsi_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf6,cf7,cf8,cf9,cf10)
|
|
#include "dfint_end_tc.f"
|
|
|
|
subroutine h_s_tc(
|
|
#include "dfint_beg_tc.f"
|
|
real*8 dx,dx2,dx3,dx4,dx5,dx6
|
|
real*8 sarg,sarg2
|
|
integer ib,ntbp
|
|
real*8 tt0_0,cf1,cf2,cf3,cf4,cf5,s_s,ttn0_1,ttn0_2,ttn0_3,ttn0_4,t
|
|
$tn0_5
|
|
cf0=cf(0)
|
|
cf1=cf(1)
|
|
cf2=cf(2)
|
|
cf3=cf(3)
|
|
cf4=cf(4)
|
|
cf5=cf(5)
|
|
#include "dfint_mid_tc.f"
|
|
if(arg.lt.1d-8) then
|
|
s_s=norm
|
|
ttn0_1=norm*0.3333333333333333d0
|
|
ttn0_2=norm*0.2000000000000000d0
|
|
ttn0_3=norm*0.1428571428571428d0
|
|
ttn0_4=norm*0.1111111111111111d0
|
|
ttn0_5=norm*0.0909090909090909d0
|
|
elseif(arg.gt.74.d0) then
|
|
sarg=1.d0/dsqrt(arg)
|
|
sarg2=sarg*sarg
|
|
s_s=norm*cf0*sarg
|
|
sarg=sarg*sarg2
|
|
ttn0_1=norm*cf1*sarg
|
|
sarg=sarg*sarg2
|
|
ttn0_2=norm*cf2*sarg
|
|
sarg=sarg*sarg2
|
|
ttn0_3=norm*cf3*sarg
|
|
sarg=sarg*sarg2
|
|
ttn0_4=norm*cf4*sarg
|
|
sarg=sarg*sarg2
|
|
ttn0_5=norm*cf5*sarg
|
|
else
|
|
ntbp=nint(arg*20.d0)
|
|
ib=ntbp*(nmboys+1)
|
|
dx=arg-dfloat(ntbp)*0.05d0
|
|
dx2=dx*dx*0.5000000000000000d0
|
|
dx3=dx*dx2*0.3333333333333333d0
|
|
dx4=dx*dx3*0.2500000000000000d0
|
|
dx5=dx*dx4*0.2000000000000000d0
|
|
dx6=dx*dx5*0.1666666666666667d0
|
|
s_s=norm*(boysval(1+ib)-boysval(2+ib)*dx +boysval(3+ib)*dx2-boysva
|
|
$l(4+ib)*dx3+boysval(5+ib)*dx4-boysval(6+ib)*dx5+boysval(7+ib)*dx6)
|
|
ttn0_1=norm*(boysval(2+ib)-boysval(3+ib)*dx +boysval(4+ib)*dx2-boy
|
|
$sval(5+ib)*dx3+boysval(6+ib)*dx4-boysval(7+ib)*dx5+boysval(8+ib)*d
|
|
$x6)
|
|
ttn0_2=norm*(boysval(3+ib)-boysval(4+ib)*dx +boysval(5+ib)*dx2-boy
|
|
$sval(6+ib)*dx3+boysval(7+ib)*dx4-boysval(8+ib)*dx5+boysval(9+ib)*d
|
|
$x6)
|
|
ttn0_3=norm*(boysval(4+ib)-boysval(5+ib)*dx +boysval(6+ib)*dx2-boy
|
|
$sval(7+ib)*dx3+boysval(8+ib)*dx4-boysval(9+ib)*dx5+boysval(10+ib)*
|
|
$dx6)
|
|
ttn0_4=norm*(boysval(5+ib)-boysval(6+ib)*dx +boysval(7+ib)*dx2-boy
|
|
$sval(8+ib)*dx3+boysval(9+ib)*dx4-boysval(10+ib)*dx5+boysval(11+ib)
|
|
$*dx6)
|
|
ttn0_5=norm*(boysval(6+ib)-boysval(7+ib)*dx +boysval(8+ib)*dx2-boy
|
|
$sval(9+ib)*dx3+boysval(10+ib)*dx4-boysval(11+ib)*dx5+boysval(12+ib
|
|
$)*dx6)
|
|
endif
|
|
call hs_k0_IN(dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,s_s,ttn0_1,
|
|
$ttn0_2,ttn0_3,ttn0_4,ttn0_5)
|
|
#include "dfint_end_tc.f"
|
|
|
|
subroutine h_p_tc(
|
|
#include "dfint_beg_tc.f"
|
|
real*8 tt0_0,cf1,cf2,cf3,cf4,cf5,cf6
|
|
cf1=cf(1)
|
|
cf2=cf(2)
|
|
cf3=cf(3)
|
|
cf4=cf(4)
|
|
cf5=cf(5)
|
|
cf6=cf(6)
|
|
#include "dfint_mid_tc.f"
|
|
call hsp_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf1,cf2,cf3,cf4,cf5,cf6)
|
|
#include "dfint_end_tc.f"
|
|
|
|
subroutine h_d_tc(
|
|
#include "dfint_beg_tc.f"
|
|
real*8 tt0_0,cf2,cf3,cf4,cf5,cf6,cf7
|
|
cf2=cf(2)
|
|
cf3=cf(3)
|
|
cf4=cf(4)
|
|
cf5=cf(5)
|
|
cf6=cf(6)
|
|
cf7=cf(7)
|
|
#include "dfint_mid_tc.f"
|
|
call hsd_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf2,cf3,cf4,cf5,cf6,cf7)
|
|
#include "dfint_end_tc.f"
|
|
|
|
subroutine h_f_tc(
|
|
#include "dfint_beg_tc.f"
|
|
real*8 tt0_0,cf3,cf4,cf5,cf6,cf7,cf8
|
|
cf3=cf(3)
|
|
cf4=cf(4)
|
|
cf5=cf(5)
|
|
cf6=cf(6)
|
|
cf7=cf(7)
|
|
cf8=cf(8)
|
|
#include "dfint_mid_tc.f"
|
|
call hsf_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf3,cf4,cf5,cf6,cf7,cf8)
|
|
#include "dfint_end_tc.f"
|
|
|
|
subroutine h_g_tc(
|
|
#include "dfint_beg_tc.f"
|
|
real*8 tt0_0,cf4,cf5,cf6,cf7,cf8,cf9
|
|
cf4=cf(4)
|
|
cf5=cf(5)
|
|
cf6=cf(6)
|
|
cf7=cf(7)
|
|
cf8=cf(8)
|
|
cf9=cf(9)
|
|
#include "dfint_mid_tc.f"
|
|
call hsg_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf4,cf5,cf6,cf7,cf8,cf9)
|
|
#include "dfint_end_tc.f"
|
|
|
|
subroutine h_h_tc(
|
|
#include "dfint_beg_tc.f"
|
|
real*8 tt0_0,cf5,cf6,cf7,cf8,cf9,cf10
|
|
cf5=cf(5)
|
|
cf6=cf(6)
|
|
cf7=cf(7)
|
|
cf8=cf(8)
|
|
cf9=cf(9)
|
|
cf10=cf(10)
|
|
#include "dfint_mid_tc.f"
|
|
call hsh_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf5,cf6,cf7,cf8,cf9,cf10)
|
|
#include "dfint_end_tc.f"
|
|
|
|
subroutine h_i_tc(
|
|
#include "dfint_beg_tc.f"
|
|
real*8 tt0_0,cf6,cf7,cf8,cf9,cf10,cf11
|
|
cf6=cf(6)
|
|
cf7=cf(7)
|
|
cf8=cf(8)
|
|
cf9=cf(9)
|
|
cf10=cf(10)
|
|
cf11=cf(11)
|
|
#include "dfint_mid_tc.f"
|
|
call hsi_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf6,cf7,cf8,cf9,cf10,cf11)
|
|
#include "dfint_end_tc.f"
|
|
|
|
subroutine i_s_tc(
|
|
#include "dfint_beg_tc.f"
|
|
real*8 dx,dx2,dx3,dx4,dx5,dx6
|
|
real*8 sarg,sarg2
|
|
integer ib,ntbp
|
|
real*8 tt0_0,cf1,cf2,cf3,cf4,cf5,cf6,s_s,ttn0_1,ttn0_2,ttn0_3,ttn0
|
|
$_4,ttn0_5,ttn0_6
|
|
cf0=cf(0)
|
|
cf1=cf(1)
|
|
cf2=cf(2)
|
|
cf3=cf(3)
|
|
cf4=cf(4)
|
|
cf5=cf(5)
|
|
cf6=cf(6)
|
|
#include "dfint_mid_tc.f"
|
|
if(arg.lt.1d-8) then
|
|
s_s=norm
|
|
ttn0_1=norm*0.3333333333333333d0
|
|
ttn0_2=norm*0.2000000000000000d0
|
|
ttn0_3=norm*0.1428571428571428d0
|
|
ttn0_4=norm*0.1111111111111111d0
|
|
ttn0_5=norm*0.0909090909090909d0
|
|
ttn0_6=norm*0.0769230769230769d0
|
|
elseif(arg.gt.74.d0) then
|
|
sarg=1.d0/dsqrt(arg)
|
|
sarg2=sarg*sarg
|
|
s_s=norm*cf0*sarg
|
|
sarg=sarg*sarg2
|
|
ttn0_1=norm*cf1*sarg
|
|
sarg=sarg*sarg2
|
|
ttn0_2=norm*cf2*sarg
|
|
sarg=sarg*sarg2
|
|
ttn0_3=norm*cf3*sarg
|
|
sarg=sarg*sarg2
|
|
ttn0_4=norm*cf4*sarg
|
|
sarg=sarg*sarg2
|
|
ttn0_5=norm*cf5*sarg
|
|
sarg=sarg*sarg2
|
|
ttn0_6=norm*cf6*sarg
|
|
else
|
|
ntbp=nint(arg*20.d0)
|
|
ib=ntbp*(nmboys+1)
|
|
dx=arg-dfloat(ntbp)*0.05d0
|
|
dx2=dx*dx*0.5000000000000000d0
|
|
dx3=dx*dx2*0.3333333333333333d0
|
|
dx4=dx*dx3*0.2500000000000000d0
|
|
dx5=dx*dx4*0.2000000000000000d0
|
|
dx6=dx*dx5*0.1666666666666667d0
|
|
s_s=norm*(boysval(1+ib)-boysval(2+ib)*dx +boysval(3+ib)*dx2-boysva
|
|
$l(4+ib)*dx3+boysval(5+ib)*dx4-boysval(6+ib)*dx5+boysval(7+ib)*dx6)
|
|
ttn0_1=norm*(boysval(2+ib)-boysval(3+ib)*dx +boysval(4+ib)*dx2-boy
|
|
$sval(5+ib)*dx3+boysval(6+ib)*dx4-boysval(7+ib)*dx5+boysval(8+ib)*d
|
|
$x6)
|
|
ttn0_2=norm*(boysval(3+ib)-boysval(4+ib)*dx +boysval(5+ib)*dx2-boy
|
|
$sval(6+ib)*dx3+boysval(7+ib)*dx4-boysval(8+ib)*dx5+boysval(9+ib)*d
|
|
$x6)
|
|
ttn0_3=norm*(boysval(4+ib)-boysval(5+ib)*dx +boysval(6+ib)*dx2-boy
|
|
$sval(7+ib)*dx3+boysval(8+ib)*dx4-boysval(9+ib)*dx5+boysval(10+ib)*
|
|
$dx6)
|
|
ttn0_4=norm*(boysval(5+ib)-boysval(6+ib)*dx +boysval(7+ib)*dx2-boy
|
|
$sval(8+ib)*dx3+boysval(9+ib)*dx4-boysval(10+ib)*dx5+boysval(11+ib)
|
|
$*dx6)
|
|
ttn0_5=norm*(boysval(6+ib)-boysval(7+ib)*dx +boysval(8+ib)*dx2-boy
|
|
$sval(9+ib)*dx3+boysval(10+ib)*dx4-boysval(11+ib)*dx5+boysval(12+ib
|
|
$)*dx6)
|
|
ttn0_6=norm*(boysval(7+ib)-boysval(8+ib)*dx +boysval(9+ib)*dx2-boy
|
|
$sval(10+ib)*dx3+boysval(11+ib)*dx4-boysval(12+ib)*dx5+boysval(13+i
|
|
$b)*dx6)
|
|
endif
|
|
call is_k0_IN(dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,s_s,ttn0_1,
|
|
$ttn0_2,ttn0_3,ttn0_4,ttn0_5,ttn0_6)
|
|
#include "dfint_end_tc.f"
|
|
|
|
subroutine i_p_tc(
|
|
#include "dfint_beg_tc.f"
|
|
real*8 tt0_0,cf1,cf2,cf3,cf4,cf5,cf6,cf7
|
|
cf1=cf(1)
|
|
cf2=cf(2)
|
|
cf3=cf(3)
|
|
cf4=cf(4)
|
|
cf5=cf(5)
|
|
cf6=cf(6)
|
|
cf7=cf(7)
|
|
#include "dfint_mid_tc.f"
|
|
call isp_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf1,cf2,cf3,cf4,cf5,cf6,cf7)
|
|
#include "dfint_end_tc.f"
|
|
|
|
subroutine i_d_tc(
|
|
#include "dfint_beg_tc.f"
|
|
real*8 tt0_0,cf2,cf3,cf4,cf5,cf6,cf7,cf8
|
|
cf2=cf(2)
|
|
cf3=cf(3)
|
|
cf4=cf(4)
|
|
cf5=cf(5)
|
|
cf6=cf(6)
|
|
cf7=cf(7)
|
|
cf8=cf(8)
|
|
#include "dfint_mid_tc.f"
|
|
call isd_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf2,cf3,cf4,cf5,cf6,cf7,cf8)
|
|
#include "dfint_end_tc.f"
|
|
|
|
subroutine i_f_tc(
|
|
#include "dfint_beg_tc.f"
|
|
real*8 tt0_0,cf3,cf4,cf5,cf6,cf7,cf8,cf9
|
|
cf3=cf(3)
|
|
cf4=cf(4)
|
|
cf5=cf(5)
|
|
cf6=cf(6)
|
|
cf7=cf(7)
|
|
cf8=cf(8)
|
|
cf9=cf(9)
|
|
#include "dfint_mid_tc.f"
|
|
call isf_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf3,cf4,cf5,cf6,cf7,cf8,cf9)
|
|
#include "dfint_end_tc.f"
|
|
|
|
subroutine i_g_tc(
|
|
#include "dfint_beg_tc.f"
|
|
real*8 tt0_0,cf4,cf5,cf6,cf7,cf8,cf9,cf10
|
|
cf4=cf(4)
|
|
cf5=cf(5)
|
|
cf6=cf(6)
|
|
cf7=cf(7)
|
|
cf8=cf(8)
|
|
cf9=cf(9)
|
|
cf10=cf(10)
|
|
#include "dfint_mid_tc.f"
|
|
call isg_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf4,cf5,cf6,cf7,cf8,cf9,cf10)
|
|
#include "dfint_end_tc.f"
|
|
|
|
subroutine i_h_tc(
|
|
#include "dfint_beg_tc.f"
|
|
real*8 tt0_0,cf5,cf6,cf7,cf8,cf9,cf10,cf11
|
|
cf5=cf(5)
|
|
cf6=cf(6)
|
|
cf7=cf(7)
|
|
cf8=cf(8)
|
|
cf9=cf(9)
|
|
cf10=cf(10)
|
|
cf11=cf(11)
|
|
#include "dfint_mid_tc.f"
|
|
call ish_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf5,cf6,cf7,cf8,cf9,cf10,cf11)
|
|
#include "dfint_end_tc.f"
|
|
|
|
subroutine i_i_tc(
|
|
#include "dfint_beg_tc.f"
|
|
real*8 tt0_0,cf6,cf7,cf8,cf9,cf10,cf11,cf12
|
|
cf6=cf(6)
|
|
cf7=cf(7)
|
|
cf8=cf(8)
|
|
cf9=cf(9)
|
|
cf10=cf(10)
|
|
cf11=cf(11)
|
|
cf12=cf(12)
|
|
#include "dfint_mid_tc.f"
|
|
call isi_int_IN
|
|
$(norm,arg,boysval,dcore(ij),rp,alp,xpa,ypa,zpa,xpq,ypq,zpq,nmboys,
|
|
$alq,psq,cf6,cf7,cf8,cf9,cf10,cf11,cf12)
|
|
#include "dfint_end_tc.f"
|
|
|