mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-18 12:40:58 +01:00
23 lines
823 B
Fortran
Executable File
23 lines
823 B
Fortran
Executable File
enddo! kprim
|
|
! Contraction of the integrals into the contracted basis starts here
|
|
! Multiply with contrcation coefficients for k
|
|
! it2(nc12,kprim) -> it3(nc12,kcontr,jprim)
|
|
! Skip uncontracted ERIs (already in ncklj)
|
|
jplace=ncklj-nc12
|
|
do kcontr=1,nkcontr
|
|
gc1=gcnk(1,kcontr)
|
|
gc2=gcnk(2,kcontr)
|
|
jplace=jplace+nc12
|
|
jplace1=jplace+nc121
|
|
if(gc1.ne.gc2) then
|
|
call kao_sub__(dcore(kbuff),dcore(it2),nc12,nc121,gc1,gc2,
|
|
$gck(1,kcontr),nkprim,kp,nc12p,nckl,njprim,ncklj-it2,jlength-it2,
|
|
$jprim,jp)
|
|
dcore(jplace:jplace1)=dcore(kbuff:kbuff1)
|
|
endif
|
|
enddo
|
|
nzjp=nzjp+1
|
|
nzjpr(nzjp)=jprim
|
|
endif! Primitive prescreening
|
|
enddo! jprim
|