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qp_plugins_scemama/devel/cc/integral_batches.irp.f

194 lines
7.3 KiB
FortranFixed
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fork CC from mveril and pfloos
2019-09-09 16:51:15 +02:00
BEGIN_PROVIDER [ double precision, OOOO, (spin_occ_num,spin_occ_num,spin_occ_num,spin_occ_num) ]
implicit none
BEGIN_DOC
END_DOC
General CCSD
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OOOO(:,:,:,:) = dbERI( &
1:spin_occ_num, &
1:spin_occ_num, &
1:spin_occ_num, &
1:spin_occ_num )
fork CC from mveril and pfloos
2019-09-09 16:51:15 +02:00
END_PROVIDER
BEGIN_PROVIDER [ double precision, OOOV, (spin_occ_num,spin_occ_num,spin_occ_num,spin_vir_num) ]
implicit none
BEGIN_DOC
END_DOC
General CCSD
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OOOV(:,:,:,:) = dbERI( &
1:spin_occ_num, &
1:spin_occ_num, &
1:spin_occ_num, &
spin_occ_num+1:spin_mo_num)
END_PROVIDER
BEGIN_PROVIDER [ double precision, OOVO, (spin_occ_num,spin_occ_num,spin_vir_num,spin_occ_num) ]
implicit none
BEGIN_DOC
END_DOC
OOVO(:,:,:,:) = dbERI( &
1:spin_occ_num, &
1:spin_occ_num, &
spin_occ_num+1:spin_mo_num, &
1:spin_occ_num)
fork CC from mveril and pfloos
2019-09-09 16:51:15 +02:00
END_PROVIDER
BEGIN_PROVIDER [ double precision, OVOO, (spin_occ_num,spin_vir_num,spin_occ_num,spin_occ_num) ]
implicit none
BEGIN_DOC
END_DOC
General CCSD
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OVOO(:,:,:,:) = dbERI( &
1:spin_occ_num, &
spin_occ_num+1:spin_mo_num, &
1:spin_occ_num, &
1:spin_occ_num)
fork CC from mveril and pfloos
2019-09-09 16:51:15 +02:00
END_PROVIDER
BEGIN_PROVIDER [ double precision, VOOO, (spin_vir_num,spin_occ_num,spin_occ_num,spin_occ_num) ]
implicit none
BEGIN_DOC
END_DOC
General CCSD
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VOOO(:,:,:,:) = dbERI( &
spin_occ_num+1:spin_mo_num, &
1:spin_occ_num, &
1:spin_occ_num, &
1:spin_occ_num)
fork CC from mveril and pfloos
2019-09-09 16:51:15 +02:00
END_PROVIDER
BEGIN_PROVIDER [ double precision, OOVV, (spin_occ_num,spin_occ_num,spin_vir_num,spin_vir_num) ]
implicit none
BEGIN_DOC
END_DOC
General CCSD
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OOVV(:,:,:,:) = dbERI( &
1:spin_occ_num, &
1:spin_occ_num, &
spin_occ_num+1:spin_mo_num, &
spin_occ_num+1:spin_mo_num)
END_PROVIDER
BEGIN_PROVIDER [ double precision, OVOV, (spin_occ_num,spin_vir_num,spin_occ_num,spin_vir_num) ]
implicit none
BEGIN_DOC
END_DOC
OVOV(:,:,:,:) = dbERI( &
1:spin_occ_num, &
spin_occ_num+1:spin_mo_num, &
1:spin_occ_num, &
spin_occ_num+1:spin_mo_num)
fork CC from mveril and pfloos
2019-09-09 16:51:15 +02:00
END_PROVIDER
BEGIN_PROVIDER [ double precision, OVVO, (spin_occ_num,spin_vir_num,spin_vir_num,spin_occ_num) ]
implicit none
BEGIN_DOC
END_DOC
General CCSD
2019-09-11 17:09:30 +02:00
OVVO(:,:,:,:) = dbERI( &
1:spin_occ_num, &
spin_occ_num+1:spin_mo_num, &
spin_occ_num+1:spin_mo_num, &
1:spin_occ_num)
fork CC from mveril and pfloos
2019-09-09 16:51:15 +02:00
END_PROVIDER
Using dgemm in r2_cc
2019-09-18 18:40:08 +02:00
BEGIN_PROVIDER [ double precision, OVVO_prime, (spin_occ_num,spin_vir_num,spin_vir_num,spin_occ_num) ]
implicit none
BEGIN_DOC
END_DOC
integer :: m,b,e,j
do j=1,spin_occ_num
do b=1,spin_vir_num
do e=1,spin_vir_num
do m=1,spin_occ_num
OVVO_prime(m,e,b,j) = OVVO(m,b,e,j)
enddo
enddo
enddo
enddo
FREE OVVO
END_PROVIDER
fork CC from mveril and pfloos
2019-09-09 16:51:15 +02:00
General CCSD
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BEGIN_PROVIDER [ double precision, VOVO, (spin_vir_num,spin_occ_num,spin_vir_num,spin_occ_num) ]
implicit none
BEGIN_DOC
END_DOC
VOVO(:,:,:,:) = dbERI( &
spin_occ_num+1:spin_mo_num, &
1:spin_occ_num, &
spin_occ_num+1:spin_mo_num, &
1:spin_occ_num)
END_PROVIDER
BEGIN_PROVIDER [ double precision, VVOO, (spin_vir_num,spin_vir_num,spin_occ_num,spin_occ_num) ]
fork CC from mveril and pfloos
2019-09-09 16:51:15 +02:00
implicit none
BEGIN_DOC
END_DOC
General CCSD
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VVOO(:,:,:,:) = dbERI( &
spin_occ_num+1:spin_mo_num, &
spin_occ_num+1:spin_mo_num, &
1:spin_occ_num, &
1:spin_occ_num)
fork CC from mveril and pfloos
2019-09-09 16:51:15 +02:00
END_PROVIDER
General CCSD
2019-09-11 17:09:30 +02:00
BEGIN_PROVIDER [ double precision, OVVV, (spin_occ_num,spin_vir_num,spin_vir_num,spin_vir_num) ]
implicit none
BEGIN_DOC
END_DOC
OVVV(:,:,:,:) = dbERI( &
1:spin_occ_num, &
spin_occ_num+1:spin_mo_num, &
spin_occ_num+1:spin_mo_num, &
spin_occ_num+1:spin_mo_num)
END_PROVIDER
fork CC from mveril and pfloos
2019-09-09 16:51:15 +02:00
BEGIN_PROVIDER [ double precision, VOVV, (spin_vir_num,spin_occ_num,spin_vir_num,spin_vir_num) ]
implicit none
BEGIN_DOC
END_DOC
General CCSD
2019-09-11 17:09:30 +02:00
VOVV(:,:,:,:) = dbERI( &
spin_occ_num+1:spin_mo_num, &
1:spin_occ_num, &
spin_occ_num+1:spin_mo_num, &
spin_occ_num+1:spin_mo_num)
fork CC from mveril and pfloos
2019-09-09 16:51:15 +02:00
END_PROVIDER
General CCSD
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BEGIN_PROVIDER [ double precision, VVOV, (spin_vir_num,spin_vir_num,spin_occ_num,spin_vir_num) ]
fork CC from mveril and pfloos
2019-09-09 16:51:15 +02:00
implicit none
BEGIN_DOC
END_DOC
General CCSD
2019-09-11 17:09:30 +02:00
VVOV(:,:,:,:) = dbERI( &
spin_occ_num+1:spin_mo_num, &
spin_occ_num+1:spin_mo_num, &
1:spin_occ_num, &
spin_occ_num+1:spin_mo_num)
fork CC from mveril and pfloos
2019-09-09 16:51:15 +02:00
END_PROVIDER
General CCSD
2019-09-11 17:09:30 +02:00
BEGIN_PROVIDER [ double precision, VVVO, (spin_vir_num,spin_vir_num,spin_vir_num,spin_occ_num) ]
implicit none
BEGIN_DOC
END_DOC
VVVO(:,:,:,:) = dbERI( &
spin_occ_num+1:spin_mo_num, &
spin_occ_num+1:spin_mo_num, &
spin_occ_num+1:spin_mo_num, &
1:spin_occ_num)
END_PROVIDER
fork CC from mveril and pfloos
2019-09-09 16:51:15 +02:00
BEGIN_PROVIDER [ double precision, VVVV, (spin_vir_num,spin_vir_num,spin_vir_num,spin_vir_num) ]
implicit none
BEGIN_DOC
END_DOC
General CCSD
2019-09-11 17:09:30 +02:00
VVVV(:,:,:,:) = dbERI( &
spin_occ_num+1:spin_mo_num, &
spin_occ_num+1:spin_mo_num, &
spin_occ_num+1:spin_mo_num, &
spin_occ_num+1:spin_mo_num)
fork CC from mveril and pfloos
2019-09-09 16:51:15 +02:00
END_PROVIDER
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