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99 lines
2.7 KiB
Fortran
99 lines
2.7 KiB
Fortran
! Set some necessary variables for the integral calculations
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ccontr=nicontr*njcontr*nkcontr
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nckl=nc12*nkcontr
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nclkj=nckl*njcontr
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ncklp=nckl*njprim
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nckl1=nckl-1
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nclkj1=nclkj-1
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nc121=nc12-1
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! Allocate memory
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it3=imem
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imem=imem+nc12*nkcontr*njprim
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jbuff=imem
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imem=imem+nc12*nkcontr
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jbuff1=imem-1
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it4=imem
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imem=imem+nc12*nkcontr*njcontr*niprim
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ibuff=imem
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imem=imem+nc12*nkcontr*njcontr
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ibuff1=imem-1
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if(max(imem,imem+nc12)-imem1.gt.maxcor) then
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write(iout,*)
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write(iout,*) 'Insufficient memory for integral calculation! '
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write(iout,*) 'Increase the memory available to the program '
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write(iout,*) 'or run integral-direct calculations! '
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call mrccend(1)
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endif
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! Loop over primitives
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ptol=itol/dfloat(max(1,niprim*njprim))
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ptol2=ptol*ptol
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cf0=cf(0)
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cf02=cf0*cf0
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nzip=0
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minc=gexpk(1)
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niprim2=niprim**2
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njprim2=njprim**2
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do var_c=1,nkprim
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rc(var_c)=1.d0/gexpk(var_c)
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if(gexpk(var_c).lt.minc) minc=gexpk(var_c)
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gckdiag(var_c)=gcoefk(var_c,var_c)
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enddo
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minc2=minc*minc
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jlength=it4-nclkj
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do iprim=1,niprim
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ptol2i=ptol2
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icc=1.d0
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if(ip(iprim).ne.0) then
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icc=gci(iprim,ip(iprim))
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c ptol2i=ptol2*niprim2
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! elseif(iseg(iprim).eq.1) then
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! icc=gci(iprim,isegc(iprim))
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endif
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a=gexpi(iprim)
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nzjp=0
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jlength=jlength+nclkj
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! ncklj=it3-nckl
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do jprim=1,njprim
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! ncklj=ncklj+nckl
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ptol2j=ptol2i
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jcc=icc
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ncklj=it3+(jprim-1)*nckl
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if(jp(jprim).ne.0) then
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jcc=jcc*gcj(jprim,jp(jprim))
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ncklj=jlength+(jp(jprim)-1)*nckl
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c ptol2j=ptol2i*njprim2
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! elseif(jseg(jprim).eq.1) then
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! jcc=jcc*gcj(jprim,jsegc(jprim))
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endif
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b=gexpj(jprim)
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p=a+b
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rp=1.d0/p
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ap=a*rp
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bp=b*rp
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px=ap*ax+bp*bx
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py=ap*ay+bp*by
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pz=ap*az+bp*bz
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xpa=px-ax
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ypa=py-ay
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zpa=pz-az
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xpq=px-cx
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ypq=py-cy
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zpq=pz-cz
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norm2=34.98683665524972569252564335974310d0*dexp(-ap*b*sb2)*rp
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rp=0.5d0*rp
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argij=p*(xpq*xpq+ypq*ypq+zpq*zpq)
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psq=1.d0/(p+minc)
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alp=minc*psq
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arg=alp*argij
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if(norm2*norm2*psq*cf02/(minc2*arg).gt.ptol2j) then
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ij=ncklj-nc12
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do kprim=1,nkprim
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ij=ij+nc12
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c=gexpk(kprim)
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psq=1.d0/(p+c)
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alp=c*psq
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arg=alp*argij
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alq=p*psq
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norm=norm2*dsqrt(psq)*rc(kprim)*gckdiag(kprim)*jcc
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