mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-17 12:10:50 +01:00
50 lines
2.1 KiB
Fortran
Executable File
50 lines
2.1 KiB
Fortran
Executable File
$nc12,gcnk,
|
|
$nicontr,njcontr,nkcontr,niprim,njprim,nkprim,
|
|
$imem,imem1,maxcor,dcore,iout,nprimmax,
|
|
$ncontrmax,gexpk,boysval,
|
|
$ax,ay,az,sb2,cx,cy,cz,itol,cf,nmboys,bx,by,bz,
|
|
$dfscr,
|
|
$gexpi,gexpj,gcni,gcnj,
|
|
$gcoefi,gcoefj,gcoefk,nc12s,ijks,scrmem,jgi,
|
|
$gci,gcj,ip,jp,dpremat,gck,kp)
|
|
! Calculate general three-center Coulomb integrals for DF
|
|
implicit none
|
|
integer imem,imem1,maxcor,nc12,nc12s,ijks
|
|
integer iout
|
|
integer nicontr,njcontr,nkcontr,niprim,njprim,nkprim,ncontrmax
|
|
integer nprimmax,nmboys
|
|
integer nzipr(0:nprimmax),nzjpr(0:nprimmax)
|
|
integer gcni(2,ncontrmax),gcnj(2,ncontrmax),gcnk(2,ncontrmax)
|
|
real*8 gexpi(nprimmax),gexpj(nprimmax),itol,cf(0:nmboys)
|
|
real*8 gexpk(nprimmax),ax,ay,az,sb2,cx,cy,cz,cf0
|
|
real*8 gcoefi(nprimmax,ncontrmax),gcoefj(nprimmax,ncontrmax)
|
|
real*8 gcoefk(nprimmax,ncontrmax),bx,by,bz
|
|
real*8 boysval((1+nmboys)*1481),dfscr(*),dcore(*)
|
|
logical jgi
|
|
! Internal variables
|
|
integer scrmem,var_c,irange(nicontr),jrange(njcontr)
|
|
integer ccontr,nckl,nclkj
|
|
integer it2,it3,it4,nc12p
|
|
integer ilo,iup,nzip,ipr,iprim,aa,bb
|
|
integer ii,ni1,nj1,niprim2,njprim2
|
|
integer nclkj1,gc1,gc2,ncklp
|
|
integer jlength,jplace,jplace1,iplace,iplace1,nc121,nckl1
|
|
integer scr,ai,bi,ci,kbuff,kbuff1,jbuff,jbuff1,ibuff,ibuff1
|
|
! Primitive loops
|
|
integer nzjp,jprim,ncklj,kprim,ij,jpr,kpr,ijklen,ijlen,ilen
|
|
real*8 ptol,a,b,p,rp,ap,bp,px,py,pz,xpa,ypa,zpa,xpq,ypq,zpq,norm2
|
|
real*8 argij,c,psq,alp,alq,norm,arg,cc,ac,bc,c2,ccc,itol2
|
|
real*8 minc2,ptol2,norms,cf02,ptol2i,ptol2j
|
|
real*8 djc(nkcontr*nc12),ptt(njprim,niprim)
|
|
real*8 minc
|
|
real*8 ccc2
|
|
real*8 dic2(6*nc12s),kcc
|
|
real*8 gck(nprimmax,ncontrmax)
|
|
real*8 gcj(nprimmax,ncontrmax)
|
|
real*8 gci(nprimmax,ncontrmax)
|
|
real*8 xab,yab,zab,a2,b2(njprim)
|
|
integer ip(niprim),jp(njprim),ff,kp(nkprim)
|
|
integer aaa,zyx,abc
|
|
real*8 jcc,icc,exparg,pttt,rc(nkprim)
|
|
real*8 dpremat(nprimmax,nprimmax),ptoli,ptolj
|