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34 lines
1.3 KiB
Fortran
Executable File
34 lines
1.3 KiB
Fortran
Executable File
$katoms,kang,nispher,nkspher,
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$nicontr,nkcontr,niprim,nkprim,
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$imem,imem1,maxcor,dcore,iout,nprimmax,natoms,
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$ncontrmax,gexpk,boysval,nzipr,nzkpr,
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$ax,ay,az,cx,cy,cz,itol,cf,nmboys,
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$gexpi,gcni,
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$gcnk,gcoefi,gcoefk,premem,nzip)
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! Calculate general three-center Coulomb integrals for DF
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implicit none
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integer katoms,kang,imem,imem1,maxcor
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integer nispher,nkspher,iout
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integer nicontr,nkcontr,niprim,nkprim,ncontrmax
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integer nprimmax,natoms,nmboys
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integer nzipr(0:nprimmax),nzkpr(0:nprimmax)
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integer gcni(2,ncontrmax)
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integer gcnk(2,ncontrmax)
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integer premem
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real*8 dcore(*),gexpi(nprimmax),itol,cf(0:nmboys),cf0
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real*8 gexpk(nprimmax),ax,ay,az,cx,cy,cz
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real*8 gcoefi(nprimmax,ncontrmax)
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real*8 gcoefk(nprimmax,ncontrmax)
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! Internal variables
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integer nc12,ccontr,kkan,nckl
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integer it2,it4,it5
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integer icontr,ijcr,ilo,iup,nzip,ipr,iprim
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integer kcontr,ii
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integer jlength,jplace,jplace1,ijcr1,nc121,nckl1,aa
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! Primitive loops
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integer nzkp,kprim,ij,kpr,gc1,gc2
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real*8 ptol,a,p,rp,xpa,ypa,zpa,xpq,ypq,zpq,norm2
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real*8 argij,c,psq,alp,alq,norm,arg
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real*8 boysval(1481*(nmboys+1)),dkc(nispher*nkspher)
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real*8 dic(nispher*nkspher*nkcontr)
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