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subroutine ccsd_tzintb(nocc,nvir,nbf,t1,tzoo,scra,scrb,scrc,
& g_nt2,g_nz2,g_ncoul,g_nexch,g_c,g_x,
& g_sht2,g_aitm,g_qitm,g_tz3,iprt)
* $Id: ccsd_tzintb.F 19708 2010-10-29 18:04:21Z d3y133 $
implicit none
#include "errquit.fh"
integer nocc,nvir,nbf,lnoo,lnov,lnvv,g_nt2,g_nz2,g_ncoul,g_nexch,
& g_c,g_x,g_sht2,g_aitm,g_qitm,g_tz3,g_tmp,iprt
integer i,j,k,l,a,b,c,d,ij,kl,ad1,ad2,ad3,ad4,
& g_jlo,g_jhi,g_ilo,g_ihi
double precision t1(nocc,nvir),tzoo(nocc,nocc),scra(nbf*nbf),
& scrb(nbf*nbf),scrc(nbf*nbf)
Integer IAm
#include "mafdecls.fh"
#include "global.fh"
#include "tcgmsg.fh"
c
IAM = GA_NodeID()
C
lnoo=nocc*nocc
lnov=nocc*nvir
lnvv=nvir*nvir
c
if (.not.ga_create(MT_DBL,lnov,lnov,'tmp',
& nvir,nvir,g_tmp))
& call errquit('ga_create g_tmp failed',0, GA_ERR)
call ga_dgemm('n','t',lnov,lnov,lnov,
& 1.0d00,g_nt2,g_nz2,0.0d00,g_tmp)
c
call dfill(lnoo,0.0d00,tzoo,1)
call ga_distribution(g_tmp,iam,g_jlo,g_jhi,g_ilo,g_ihi)
do i=1,nocc
ad1=(i-1)*nvir
if (ad1+1.ge.g_ilo.and.ad1+1.le.g_ihi)then
do j=1,nocc
ad2=(j-1)*nvir
if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
call ga_get(g_tmp,ad1+1,ad1+nvir,ad2+1,ad2+nvir,
& scra,nvir)
do a=1,nvir
tzoo(i,j)=tzoo(i,j)+scra((a-1)*nvir+a)
enddo
endif
enddo
endif
enddo
c
call ga_dgop(912,tzoo,lnoo, '+')
c
if (.not.ga_destroy(g_tmp))
& call errquit('ga_dest g_tmp fail',0, GA_ERR)
c
if (.not.ga_create(MT_DBL,lnoo,lnoo,'aitm',
& nocc,nocc,g_aitm))
& call errquit('ga_create g_aitm failed',0, GA_ERR)
if (.not.ga_create(MT_DBL,lnov,lnov,'qitm',
& nvir,nvir,g_qitm))
& call errquit('ga_create g_qitm failed',0, GA_ERR)
if (.not.ga_create(MT_DBL,lnoo,lnoo,'tz3',
& nocc,nocc,g_tz3))
& call errquit('ga_create g_tz3 failed',0, GA_ERR)
c
call ga_distribution(g_x,iam,g_jlo,g_jhi,g_ilo,g_ihi)
do i=1,nocc
do j=1,nocc
ij=(i-1)*nocc+j
if (ij.ge.g_ilo.and.ij.le.g_ihi)then
ad1=(i-1)*nbf
ad2=(j-1)*nbf
c
c-----------------------------------------------------------------------
c A1, A2, A3 and A4 intermediates
c-----------------------------------------------------------------------
c
c A1
call dfill(nbf*nbf,0.0d00,scra,1)
call ga_get(g_nexch,ad2+1,ad2+nocc,ad1+1,ad1+nocc,
& scrb,nocc)
call daxpy(nocc*nocc,0.5d00,scrb,1,scra,1)
ad1=(i-1)*nocc+j
call ga_get(g_x,1,nbf*nbf,ad1,ad1,scrb,nbf*nbf)
ad1=0
do k=1,nocc
do l=1,nocc
ad1=ad1+1
scra(ad1)=scra(ad1)+0.5d00*scrb((k-1)*nbf+l)
enddo
enddo
ad1=(j-1)*nocc+i
call ga_get(g_x,1,nbf*nbf,ad1,ad1,scrb,nbf*nbf)
ad1=0
do k=1,nocc
do l=1,nocc
ad1=ad1+1
scra(ad1)=scra(ad1)+0.5d00*scrb((l-1)*nbf+k)
enddo
enddo
call ga_get(g_sht2,1,nbf*nbf,ij,ij,scrb,nbf*nbf)
ad1=0
do k=1,nocc
do l=1,nocc
ad1=ad1+1
scra(ad1)=scra(ad1)+scrb((k-1)*nbf+l)
enddo
enddo
call ga_put(g_aitm,1,lnoo,ij,ij,scra,lnoo)
endif
enddo
enddo
c
c-----------------------------------------------------------------------
c Q intermediate
c-----------------------------------------------------------------------
c
call ga_distribution(g_nexch,iam,g_jlo,g_jhi,g_ilo,g_ihi)
do i=1,nocc
ad1=(i-1)*nbf
if (ad1+1.ge.g_ilo.and.ad1+1.le.g_ihi)then
do k=1,nocc
ad2=(k-1)*nbf
if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
call ga_get(g_ncoul,ad2+1,ad2+nbf,ad1+1,ad1+nbf,
& scra,nbf)
call ga_get(g_nexch,ad2+1,ad2+nbf,ad1+1,ad1+nbf,
& scrb,nbf)
call dfill(lnvv,0.0d0,scrc,1)
do c=1,nvir
do a=1,nvir
scrc((c-1)*nvir+a)=scrc((c-1)*nvir+a)
& -(2.0d0*scrb((nocc+c-1)*nbf+nocc+a)
& -scra((nocc+c-1)*nbf+nocc+a))
enddo
enddo
do c=1,nvir
do a=1,nvir
do l=1,nocc
scrc((c-1)*nvir+a)=scrc((c-1)*nvir+a)
& +(2.0d0*scrb((nocc+c-1)*nbf+l)
& -scra((nocc+c-1)*nbf+l))*t1(l,a)
enddo
enddo
enddo
ad3=(i-1)*nvir
ad4=(k-1)*nvir
call ga_put(g_qitm,ad4+1,ad4+nvir,ad3+1,ad3+nvir,
& scrc,nvir)
endif
enddo
endif
enddo
call ga_sync()
c
call ga_distribution(g_c,iam,g_jlo,g_jhi,g_ilo,g_ihi)
do i=1,nocc
do k=1,nocc
ad1=(i-1)*nocc+k
if (ad1.ge.g_ilo.and.ad1.le.g_ihi)then
c
call ga_get(g_c,1,nbf*nbf,ad1,ad1,scra,nbf*nbf)
call ga_get(g_x,1,nbf*nbf,ad1,ad1,scrb,nbf*nbf)
c
do c=1,nvir
do a=1,nvir
scrc((a-1)*nvir+c)=-(2.0d0*scrb((nocc+c-1)*nbf+nocc+a)
& -scra((nocc+c-1)*nbf+nocc+a))
enddo
enddo
ad3=(i-1)*nvir
ad4=(k-1)*nvir
call ga_acc(g_qitm,ad3+1,ad3+nvir,ad4+1,ad4+nvir,
& scrc,nvir,1.0d0)
endif
enddo
enddo
c
call ga_distribution(g_qitm,iam,g_jlo,g_jhi,g_ilo,g_ihi)
do k=1,nocc
ad1=(k-1)*nvir
if (ad1+1.ge.g_ilo.and.ad1+1.le.g_ihi)then
do i=1,nocc
ad2=(i-1)*nvir
if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
call dfill(lnvv,0.0d0,scrc,1)
do l=1,nocc
ad3=(k-1)*nbf
ad4=(l-1)*nbf
call ga_get(g_nexch,ad4+1,ad4+nbf,ad3+1,ad3+nbf,
& scra,nbf)
ad4=(l-1)*nvir
call ga_get(g_nt2,ad4+1,ad4+nvir,ad2+1,ad2+nvir,
& scrb,nvir)
do c=1,nvir
do d=1,nvir
do a=1,nvir
scrc((c-1)*nvir+a)=scrc((c-1)*nvir+a)
& +(2.0d0*scra((nocc+c-1)*nbf+nocc+d)
& -scra((nocc+d-1)*nbf+nocc+c))
& *(scrb((d-1)*nvir+a)+t1(i,d)*t1(l,a)
& -2.0d0*scrb((a-1)*nvir+d))
enddo
enddo
enddo
enddo
call ga_acc(g_qitm,ad2+1,ad2+nvir,ad1+1,ad1+nvir,
& scrc,nvir,1.0d0)
endif
enddo
endif
enddo
c
call ga_distribution(g_nt2,iam,g_jlo,g_jhi,g_ilo,g_ihi)
do i=1,nocc
ad1=(i-1)*nvir
if (ad1+1.ge.g_ilo.and.ad1+1.le.g_ihi)then
do j=1,nocc
ad2=(j-1)*nvir
if (ad2+1.ge.g_jlo.and.ad2+1.le.g_jhi)then
ij=(i-1)*nocc+j
call ga_get(g_nt2,ad2+1,ad2+nvir,ad1+1,ad1+nvir,
& scra,nvir)
call dfill(nocc*nocc,0.0d00,scrc,1)
do k=1,nocc
do l=1,nocc
kl=(k-1)*nocc+l
ad3=(k-1)*nvir
ad4=(l-1)*nvir
call ga_get(g_nz2,ad4+1,ad4+nvir,ad3+1,ad3+nvir,
& scrb,nvir)
do a=1,nvir
do b=1,nvir
scrc((k-1)*nocc+l)=scrc((k-1)*nocc+l)
& +(scra((a-1)*nvir+b)+t1(i,a)*t1(j,b))
& *scrb((a-1)*nvir+b)
enddo
enddo
enddo
enddo
call ga_put(g_tz3,1,lnoo,ij,ij,scrc,lnoo)
endif
enddo
endif
enddo
c
call ga_sync()
return
end
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