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48 lines
1.6 KiB
Fortran
Executable File
48 lines
1.6 KiB
Fortran
Executable File
enddo! kprim
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nzjp=nzjp+1
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nzjpr(nzjp)=jprim
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endif! Primitive prescreening
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! Contraction of the integrals into the contracted basis starts here
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enddo! jprim
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! Multiply with contrcation coefficients for j
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! it3(nc12,kcontr,jprim) ->it4(nc12,kcontr,jcontr,iprim)
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if(nzjp.gt.0) then
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iplace=jlength-nckl
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do jcontr=1,njcontr
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gc1=gcnj(1,jcontr)
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gc2=gcnj(2,jcontr)
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ilo=1
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iplace=iplace+nckl
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iplace1=iplace+nckl1
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if(nzjpr(1).lt.gc1) then
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do aa=2,nzjp
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ilo=ilo+1
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if(nzjpr(ilo).ge.gc1) exit
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enddo
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endif
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if(nzjpr(ilo).lt.gc1.or.nzjpr(ilo).gt.gc2) then
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dcore(iplace:iplace1)=0.d0
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elseif(gc1.ne.gc2) then
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iup=nzjp
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if(nzjpr(nzjp).gt.gc2) then
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do aa=2,nzjp
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iup=iup-1
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if(nzjpr(iup).le.gc2) exit
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enddo
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endif
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! enddo
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call jao_sub__(dcore(jbuff)
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$,dcore(it3),nzjpr,nckl,nckl1,ilo,iup,
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$gcj(1,jcontr),njprim,jp,ncklp,nclkj,niprim,jlength-it3)
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dcore(iplace:iplace1)=dcore(jbuff:jbuff1)
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endif
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enddo
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nzip=nzip+1
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nzipr(nzip)=iprim
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endif
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enddo! iprim
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! Multiply with contrcation coefficients for i
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! it4(nc12,kcontr,jcontr,iprim) -> it5(nc12,kcontr,jcontr,icontr)
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if(nzip.gt.0) then
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