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108 lines
3.4 KiB
Fortran
Executable File
108 lines
3.4 KiB
Fortran
Executable File
! do aa=0,nc12/2-1
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! if(dabs(dcore(ij+aa)).gt.ssa.and.dabs(dcore(ij+aa)).gt.1d-30
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! $)then
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c $.and.ip(iprim).ne.0.and.jp(jprim).ne.0) then ! A der
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! print*,"A der",ctrip
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! print*,iat,jat,kat
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! print*,iprim,jprim,kprim
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! print*,ip(iprim),jp(jprim)
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! print*,dabs(dcore(ij+aa)),ssa,aa+1
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! print*,adpre(jprim,iprim),ketpre
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! print*,"ptolj:",ptolj
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! print*
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! print*
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! stop
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! endif
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! if(dabs(dcore(ij+aa+nc12/2)).gt.ssb.and.
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! $dabs(dcore(ij+aa+nc12/2)).gt.1d-30
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! $)then
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c $.and.ip(iprim).ne.0.and.jp(jprim).ne.0) then ! B der
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! print*,"B der",ctrip
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! print*,iat,jat,kat
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! print*,iprim,jprim,kprim
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! print*,ip(iprim),jp(jprim)
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! print*,dabs(dcore(ij+aa+nc12/2)),ssb,aa+1
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! print*,bdpre(jprim,iprim),ketpre
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! print*,"ptolj:",ptolj
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! print*
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! print*
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! stop
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! endif
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! if(dabs(dcore(ij+aa)+dcore(ij+aa+nc12/2)).gt.ssc.and.
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! $dabs(dcore(ij+aa)+dcore(ij+aa+nc12/2)).gt.1d-30
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! $)then
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c $.and.ip(iprim).ne.0.and.jp(jprim).ne.0) then ! C der
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! print*,"C der",ctrip
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! print*,iat,jat,kat
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! print*,iprim,jprim,kprim
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! print*,ip(iprim),jp(jprim)
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! print*,dabs(dcore(ij+aa)+dcore(ij+aa+nc12/2)),ssc,aa+1
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! print*,brapre(jprim,iprim),kdpre
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! print*,"ptolj:",ptolj
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! print*
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! stop
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! endif
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! enddo
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c do aa=0,nc121
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c if(dabs(dcore(ij+aa))
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c $.gt.max(ssa,ssb,ssc))
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c $then
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c print*,aa+1
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c print*,ptolj
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c print*,dcore(ij+aa),max(ssa,ssb,ssc)
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c print*,ssa,ssb,ssc
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c print*,"IN"
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c print*,ip(iprim),jp(jprim)
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c print*,maxval(gcj(jprim,:))
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c print*
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c endif
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c enddo
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enddo! kprim
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nzjp=nzjp+1
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nzjpr(nzjp)=jprim
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C END PRE
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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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c stop
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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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