scemama/qp_plugins_scemama
1
0
Fork 0
mirror of https://gitlab.com/scemama/qp_plugins_scemama.git synced 2024-09-01 08:43:46 +02:00
Code Issues Releases Wiki Activity

Compare commits

base: scemama:1fa7c934584a090d558f579b52e05abe731b7248
Branches Tags
scemama:master
...
compare: scemama:e39a069fd552ce21b9e9f141782867f827bf44bd
Branches Tags
scemama:master

3 Commits
1fa7c93458 ... e39a069fd5

Author SHA1 Message Date
Anthony Scemama
e39a069fd5 Using dgemm in r2_cc 2019-09-19 16:19:11 +02:00
Anthony Scemama
b6c41bb9d0 Optimizing r2_cc 2019-09-18 00:52:53 +02:00
Anthony Scemama
1a10877cdd Optimizing r2_cc 2019-09-17 23:25:40 +02:00
5 changed files with 229 additions and 296 deletions
Show Stats Expand all files Collapse all files

18
devel/cc/amplitudes.irp.f
View File

@ -92,3 +92,21 @@ BEGIN_PROVIDER [ double precision, t2_cc, (spin_occ_num,spin_occ_num,spin_vir_nu
endif endif
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, t2_cc2, (spin_occ_num,spin_vir_num,spin_occ_num,spin_vir_num) ]
implicit none
BEGIN_DOC
! Amplitudes with swapped indices
END_DOC
integer :: i,j,a,b
do b=1,spin_vir_num
do a=1,spin_vir_num
do j=1,spin_occ_num
do i=1,spin_occ_num
t2_cc2(i,a,j,b) = t2_cc(i,j,a,b)
enddo
enddo
enddo
enddo
END_PROVIDER

27
devel/cc/curly_Fock.irp.f
View File

@ -3,14 +3,17 @@ BEGIN_PROVIDER [ double precision, c_spin_fock_matrix_mo_oo, (spin_occ_num,spin_
BEGIN_DOC BEGIN_DOC
! Curly F in Occupied-Occupied block ! Curly F in Occupied-Occupied block
END_DOC END_DOC
double precision,external :: Kronecker_Delta
integer :: i,j,m,n integer :: i,j,m,n
integer :: a,b,e,f integer :: a,b,e,f
do m=1,spin_occ_num do m=1,spin_occ_num
do i=1,spin_occ_num do i=1,spin_occ_num
c_spin_fock_matrix_mo_oo(m,i) = (1d0 - Kronecker_delta(m,i))*spin_fock_matrix_mo_oo(m,i) if (m /= i) then
c_spin_fock_matrix_mo_oo(m,i) = spin_fock_matrix_mo_oo(m,i)
else
c_spin_fock_matrix_mo_oo(m,i) = 0.d0
endif
do e=1,spin_vir_num do e=1,spin_vir_num
c_spin_fock_matrix_mo_oo(m,i) = c_spin_fock_matrix_mo_oo(m,i) + 0.5d0*t1_cc(i,e)*spin_fock_matrix_mo_ov(m,e) c_spin_fock_matrix_mo_oo(m,i) = c_spin_fock_matrix_mo_oo(m,i) + 0.5d0*t1_cc(i,e)*spin_fock_matrix_mo_ov(m,e)
@ -35,6 +38,19 @@ BEGIN_PROVIDER [ double precision, c_spin_fock_matrix_mo_oo, (spin_occ_num,spin_
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, c_spin_fock_matrix_mo_oo_transp, (spin_occ_num,spin_occ_num) ]
implicit none
BEGIN_DOC
! Transpose of c_spin_fock_matrix_mo_oo
END_DOC
integer :: i,j
do i=1,spin_occ_num
do j=1,spin_occ_num
c_spin_fock_matrix_mo_oo_transp(j,i) = c_spin_fock_matrix_mo_oo(i,j)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, c_spin_fock_matrix_mo_ov, (spin_occ_num,spin_vir_num) ] BEGIN_PROVIDER [ double precision, c_spin_fock_matrix_mo_ov, (spin_occ_num,spin_vir_num) ]
implicit none implicit none
@ -68,14 +84,17 @@ BEGIN_PROVIDER [ double precision, c_spin_fock_matrix_mo_vv, (spin_vir_num,spin_
! Curly F in Occupied-Virtual block ! Curly F in Occupied-Virtual block
END_DOC END_DOC
double precision,external :: Kronecker_Delta
integer :: i,j,m,n integer :: i,j,m,n
integer :: a,b,e,f integer :: a,b,e,f
do a=1,spin_vir_num do a=1,spin_vir_num
do e=1,spin_vir_num do e=1,spin_vir_num
c_spin_fock_matrix_mo_vv(a,e) = (1d0 - Kronecker_delta(a,e))*spin_fock_matrix_mo_vv(a,e) if (a /= e) then
c_spin_fock_matrix_mo_vv(a,e) = spin_fock_matrix_mo_vv(a,e)
else
c_spin_fock_matrix_mo_vv(a,e) = 0.d0
endif
do m=1,spin_occ_num do m=1,spin_occ_num
c_spin_fock_matrix_mo_vv(a,e) = c_spin_fock_matrix_mo_vv(a,e) - 0.5d0*t1_cc(m,a)*spin_fock_matrix_mo_ov(m,e) c_spin_fock_matrix_mo_vv(a,e) = c_spin_fock_matrix_mo_vv(a,e) - 0.5d0*t1_cc(m,a)*spin_fock_matrix_mo_ov(m,e)

15
devel/cc/curly_W.irp.f
View File

@ -41,7 +41,7 @@ BEGIN_PROVIDER [ double precision, cWoooo, (spin_occ_num,spin_occ_num,spin_occ_n
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, cWovvo, (spin_occ_num,spin_vir_num,spin_vir_num,spin_occ_num) ] BEGIN_PROVIDER [ double precision, cWovvo_prime, (spin_occ_num,spin_vir_num,spin_vir_num,spin_occ_num) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Curly W in occ-vir-vir-occ block ! Curly W in occ-vir-vir-occ block
@ -50,14 +50,15 @@ BEGIN_PROVIDER [ double precision, cWovvo, (spin_occ_num,spin_vir_num,spin_vir_n
integer :: a,b,e,f integer :: a,b,e,f
double precision :: x double precision :: x
cWovvo(:,:,:,:) = OVVO(:,:,:,:)
cWovvo_prime(:,:,:,:) = OVVO_prime(:,:,:,:)
do f=1,spin_vir_num do f=1,spin_vir_num
do j=1,spin_occ_num do j=1,spin_occ_num
do e=1,spin_vir_num do b=1,spin_vir_num
do b=1,spin_vir_num do e=1,spin_vir_num
do m=1,spin_occ_num do m=1,spin_occ_num
cWovvo(m,b,e,j) = cWovvo(m,b,e,j) + t1_cc(j,f)*OVVV(m,b,e,f) cWovvo_prime(m,e,b,j) = cWovvo_prime(m,e,b,j) + t1_cc(j,f)*OVVV(m,b,e,f)
end do end do
end do end do
end do end do
@ -69,7 +70,7 @@ BEGIN_PROVIDER [ double precision, cWovvo, (spin_occ_num,spin_vir_num,spin_vir_n
do b=1,spin_vir_num do b=1,spin_vir_num
do n=1,spin_occ_num do n=1,spin_occ_num
do m=1,spin_occ_num do m=1,spin_occ_num
cWovvo(m,b,e,j) = cWovvo(m,b,e,j) - t1_cc(n,b)*OOVO(m,n,e,j) cWovvo_prime(m,e,b,j) = cWovvo_prime(m,e,b,j) - t1_cc(n,b)*OOVO(m,n,e,j)
end do end do
end do end do
end do end do
@ -83,7 +84,7 @@ BEGIN_PROVIDER [ double precision, cWovvo, (spin_occ_num,spin_vir_num,spin_vir_n
x = 0.5d0*t2_cc(j,n,f,b) + t1_cc(j,f)*t1_cc(n,b) x = 0.5d0*t2_cc(j,n,f,b) + t1_cc(j,f)*t1_cc(n,b)
do e=1,spin_vir_num do e=1,spin_vir_num
do m=1,spin_occ_num do m=1,spin_occ_num
cWovvo(m,b,e,j) = cWovvo(m,b,e,j) - x *OOVV(m,n,e,f) cWovvo_prime(m,e,b,j) = cWovvo_prime(m,e,b,j) - x *OOVV(m,n,e,f)
end do end do
end do end do
end do end do

16
devel/cc/integral_batches.irp.f
View File

@ -93,6 +93,22 @@ BEGIN_PROVIDER [ double precision, OVVO, (spin_occ_num,spin_vir_num,spin_vir_num
1:spin_occ_num) 1:spin_occ_num)
END_PROVIDER END_PROVIDER
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
BEGIN_PROVIDER [ double precision, VOVO, (spin_vir_num,spin_occ_num,spin_vir_num,spin_occ_num) ] BEGIN_PROVIDER [ double precision, VOVO, (spin_vir_num,spin_occ_num,spin_vir_num,spin_occ_num) ]
implicit none implicit none

449
devel/cc/r2_cc.irp.f
View File

@ -6,299 +6,187 @@ BEGIN_PROVIDER [ double precision, r2_cc, (spin_occ_num,spin_occ_num,spin_vir_nu
integer :: i,j,m,n integer :: i,j,m,n
integer :: a,b,e,f integer :: a,b,e,f
double precision :: x double precision :: x
double precision, allocatable :: mat_A(:,:), mat_B(:,:), mat_C(:,:)
r2_cc(:,:,:,:) = OOVV(:,:,:,:) r2_cc(:,:,:,:) = OOVV(:,:,:,:)
do e=1,spin_vir_num allocate ( mat_A(spin_vir_num,spin_vir_num), mat_C(spin_vir_num,spin_vir_num), &
do b=1,spin_vir_num mat_B(spin_vir_num,spin_occ_num) )
do a=1,spin_vir_num
do j=1,spin_occ_num do j=1,spin_occ_num
do i=1,spin_occ_num do i=1,spin_occ_num
r2_cc(i,j,a,b) = r2_cc(i,j,a,b) + t2_cc(i,j,a,e)*c_spin_fock_matrix_mo_vv(b,e) mat_A(:,:) = t2_cc(i,j,:,:)
end do call dgemm('N', 'T', &
end do spin_vir_num, spin_vir_num, spin_vir_num, &
end do 1.d0, mat_A, size(mat_A,1), &
c_spin_fock_matrix_mo_vv, size(c_spin_fock_matrix_mo_vv,1),&
0.d0, mat_C, size(mat_C,1) )
call dgemm('N', 'T', &
spin_vir_num, spin_occ_num, spin_vir_num, &
-0.5d0, mat_A, size(mat_A,1), &
c_spin_fock_matrix_mo_ov, size(c_spin_fock_matrix_mo_ov,1),&
0.d0, mat_B, size(mat_B,1) )
call dgemm('N', 'N', &
spin_vir_num, spin_vir_num, spin_occ_num, &
1.d0, mat_B, size(mat_B,1), &
t1_cc, size(t1_cc,1), &
1.d0, mat_C, size(mat_C,1) )
do b=1,spin_vir_num
do a=1,spin_vir_num
r2_cc(i,j,a,b) = r2_cc(i,j,a,b) + mat_C(a,b) - mat_C(b,a)
enddo
enddo
enddo
enddo
deallocate(mat_A,mat_B,mat_C)
allocate ( mat_A(spin_occ_num,spin_occ_num), mat_C(spin_occ_num,spin_occ_num), &
mat_B(spin_occ_num,spin_vir_num) )
do b=1,spin_vir_num
do a=1,spin_vir_num
call dgemm('N', 'N', &
spin_occ_num, spin_occ_num, spin_occ_num, &
1.d0, t2_cc(1,1,a,b), size(t2_cc,1), &
c_spin_fock_matrix_mo_oo, size(c_spin_fock_matrix_mo_oo,1),&
0.d0, mat_C, size(mat_C,1) )
call dgemm('N', 'N', &
spin_occ_num, spin_vir_num, spin_occ_num, &
0.5d0, t2_cc(1,1,a,b), size(t2_cc,1), &
c_spin_fock_matrix_mo_ov, size(c_spin_fock_matrix_mo_ov,1),&
0.d0, mat_B, size(mat_B,1) )
call dgemm('N', 'T', &
spin_occ_num, spin_occ_num, spin_vir_num, &
1.d0, mat_B, size(mat_B,1), &
t1_cc, size(t1_cc,1), &
1.d0, mat_C, size(mat_C,1) )
do j=1,spin_occ_num
do i=1,spin_occ_num
r2_cc(i,j,a,b) = r2_cc(i,j,a,b) + mat_C(j,i) - mat_C(i,j)
enddo
enddo
end do end do
end do end do
deallocate(mat_A,mat_B,mat_C)
call dgemm('T', 'N', &
spin_occ_num*spin_occ_num, spin_vir_num*spin_vir_num, spin_occ_num*spin_occ_num,&
0.5d0, cWoooo, spin_occ_num*spin_occ_num, &
tau_cc, spin_occ_num*spin_occ_num, &
1.d0, r2_cc, spin_occ_num*spin_occ_num)
call dgemm('N', 'T', &
spin_occ_num*spin_occ_num, spin_vir_num*spin_vir_num, spin_vir_num*spin_vir_num,&
0.5d0, tau_cc, spin_occ_num*spin_occ_num, &
cWvvvv, spin_vir_num*spin_vir_num, &
1.d0, r2_cc, spin_occ_num*spin_occ_num)
double precision, allocatable :: tmp(:,:,:,:), tmp2(:,:,:,:)
allocate(tmp(spin_occ_num,spin_vir_num,spin_vir_num,spin_occ_num), &
tmp2(spin_occ_num,spin_vir_num,spin_occ_num,spin_vir_num) )
call dgemm('N', 'N', &
spin_occ_num*spin_vir_num, spin_occ_num*spin_vir_num, spin_occ_num*spin_vir_num,&
1.0d0, t2_cc2, spin_occ_num*spin_vir_num, &
cWovvo_prime, spin_occ_num*spin_vir_num, &
0.d0, tmp, spin_occ_num*spin_vir_num)
do e=1,spin_vir_num do e=1,spin_vir_num
do b=1,spin_vir_num do m=1,spin_occ_num
do a=1,spin_vir_num do a=1,spin_vir_num
do j=1,spin_occ_num do i=1,spin_occ_num
do i=1,spin_occ_num tmp2(i,a,m,e) = -t1_cc(i,e)*t1_cc(m,a)
r2_cc(i,j,a,b) = r2_cc(i,j,a,b) - t2_cc(i,j,b,e)*c_spin_fock_matrix_mo_vv(a,e) enddo
end do enddo
end do enddo
end do enddo
end do
end do
call dgemm('N', 'N', &
do b=1,spin_vir_num spin_occ_num*spin_vir_num, spin_occ_num*spin_vir_num, spin_occ_num*spin_vir_num,&
do e=1,spin_vir_num 1.0d0, tmp2, spin_occ_num*spin_vir_num, &
do a=1,spin_vir_num OVVO_prime, spin_occ_num*spin_vir_num, &
do j=1,spin_occ_num 1.d0, tmp, spin_occ_num*spin_vir_num)
do i=1,spin_occ_num
x = 0.5d0*t2_cc(i,j,a,e)
if (x /= 0.d0) then
do m=1,spin_occ_num
r2_cc(i,j,a,b) = r2_cc(i,j,a,b) - x*t1_cc(m,b)*c_spin_fock_matrix_mo_ov(m,e)
end do
endif
end do
end do
end do
end do
end do
do e=1,spin_vir_num
do b=1,spin_vir_num
do a=1,spin_vir_num
do j=1,spin_occ_num
do i=1,spin_occ_num
x = 0.5d0*t2_cc(i,j,b,e)
if (x /= 0.d0) then
do m=1,spin_occ_num
r2_cc(i,j,a,b) = r2_cc(i,j,a,b) + x*t1_cc(m,a)*c_spin_fock_matrix_mo_ov(m,e)
end do
endif
end do
end do
end do
end do
end do
do b=1,spin_vir_num do b=1,spin_vir_num
do a=1,spin_vir_num do a=1,spin_vir_num
do j=1,spin_occ_num do j=1,spin_occ_num
do m=1,spin_occ_num do i=1,spin_occ_num
x = c_spin_fock_matrix_mo_oo(m,j) r2_cc(i,j,a,b) = r2_cc(i,j,a,b) + tmp(i,a,b,j)
do i=1,spin_occ_num r2_cc(j,i,a,b) = r2_cc(j,i,a,b) - tmp(i,a,b,j)
r2_cc(i,j,a,b) = r2_cc(i,j,a,b) - t2_cc(i,m,a,b)*x r2_cc(i,j,b,a) = r2_cc(i,j,b,a) - tmp(i,a,b,j)
end do r2_cc(j,i,b,a) = r2_cc(j,i,b,a) + tmp(i,a,b,j)
end do enddo
end do enddo
end do enddo
end do enddo
deallocate(tmp,tmp2)
allocate( mat_A(spin_vir_num,spin_occ_num), mat_C(spin_occ_num,spin_occ_num) )
!
! do b=1,spin_vir_num
! do a=1,spin_vir_num
!
! do j=1,spin_occ_num
! do e=1,spin_vir_num
! mat_A(e,j) = VVVO(a,b,e,j)
! enddo
! enddo
!
! call dgemm('N', 'N', &
! spin_occ_num, spin_occ_num, spin_vir_num, &
! 1.0d0, t1_cc, spin_occ_num, &
! mat_A, size(mat_A,1), &
! 0.d0, mat_C, spin_occ_num)
!
! do j=1,spin_occ_num
! do i=1,spin_occ_num
! r2_cc(i,j,a,b) = r2_cc(i,j,a,b) + mat_C(i,j) - mat_C(j,i)
! enddo
! endd
!
! enddo
! enddo
do b=1,spin_vir_num do b=1,spin_vir_num
do a=1,spin_vir_num do a=1,spin_vir_num
do j=1,spin_occ_num
do e=1,spin_vir_num
mat_A(e,j) = VVVO(a,b,e,j)
enddo
enddo
call dgemm('N', 'N', &
spin_occ_num, spin_occ_num, spin_vir_num, &
1.0d0, t1_cc, spin_occ_num, &
mat_A, size(mat_A,1), &
0.d0, mat_C, spin_occ_num)
do j=1,spin_occ_num do j=1,spin_occ_num
do i=1,spin_occ_num do i=1,spin_occ_num
do m=1,spin_occ_num r2_cc(i,j,a,b) = r2_cc(i,j,a,b) + mat_C(i,j) - mat_C(j,i)
r2_cc(i,j,a,b) = r2_cc(i,j,a,b) + t2_cc(j,m,a,b)*c_spin_fock_matrix_mo_oo(m,i) enddo
end do enddo
end do
end do
end do
end do
do b=1,spin_vir_num
do a=1,spin_vir_num
do e=1,spin_vir_num
do m=1,spin_occ_num
x = 0.5d0*c_spin_fock_matrix_mo_ov(m,e)
if (x == 0.d0) cycle
do j=1,spin_occ_num
do i=1,spin_occ_num
r2_cc(i,j,a,b) = r2_cc(i,j,a,b) - x*t2_cc(i,m,a,b)*t1_cc(j,e)
end do
end do
end do
end do
end do
end do
do b=1,spin_vir_num
do a=1,spin_vir_num
do e=1,spin_vir_num
do m=1,spin_occ_num
x = 0.5d0*c_spin_fock_matrix_mo_ov(m,e)
do j=1,spin_occ_num
do i=1,spin_occ_num
r2_cc(i,j,a,b) = r2_cc(i,j,a,b) + x*t2_cc(j,m,a,b)*t1_cc(i,e)
end do
end do
end do
end do
end do
end do
do b=1,spin_vir_num
do a=1,spin_vir_num
do j=1,spin_occ_num
do i=1,spin_occ_num
do n=1,spin_occ_num
do m=1,spin_occ_num
r2_cc(i,j,a,b) = r2_cc(i,j,a,b) + 0.5d0*tau_cc(m,n,a,b)*cWoooo(m,n,i,j)
end do
end do
end do
end do
end do
end do
do f=1,spin_vir_num
do e=1,spin_vir_num
do b=1,spin_vir_num
do a=1,spin_vir_num
x = 0.5d0*cWvvvv(a,b,e,f)
if (x /= 0.d0) then
do j=1,spin_occ_num
do i=1,spin_occ_num
r2_cc(i,j,a,b) = r2_cc(i,j,a,b) + x*tau_cc(i,j,e,f)
end do
end do
endif
end do
end do
end do
end do
do b=1,spin_vir_num
do a=1,spin_vir_num
do j=1,spin_occ_num
do e=1,spin_vir_num
do m=1,spin_occ_num
do i=1,spin_occ_num
r2_cc(i,j,a,b) = r2_cc(i,j,a,b) + t2_cc(i,m,a,e)*cWovvo(m,b,e,j)
end do
end do
end do
end do
end do
end do
do b=1,spin_vir_num
do a=1,spin_vir_num
do j=1,spin_occ_num
do e=1,spin_vir_num
do m=1,spin_occ_num
x = t1_cc(m,a)*OVVO(m,b,e,j)
do i=1,spin_occ_num
r2_cc(i,j,a,b) = r2_cc(i,j,a,b) - t1_cc(i,e)*x
end do
end do
end do
end do
end do
end do
do b=1,spin_vir_num
do e=1,spin_vir_num
do a=1,spin_vir_num
do j=1,spin_occ_num
do i=1,spin_occ_num
do m=1,spin_occ_num
r2_cc(i,j,a,b) = r2_cc(i,j,a,b) - t2_cc(j,m,a,e)*cWovvo(m,b,e,i)
end do
end do
end do
end do
end do
end do
do b=1,spin_vir_num
do a=1,spin_vir_num
do e=1,spin_vir_num
do j=1,spin_occ_num
do i=1,spin_occ_num
do m=1,spin_occ_num
r2_cc(i,j,a,b) = r2_cc(i,j,a,b) + t1_cc(j,e)*t1_cc(m,a)*OVVO(m,b,e,i)
end do
end do
end do
end do
end do
end do
do e=1,spin_vir_num
do b=1,spin_vir_num
do a=1,spin_vir_num
do j=1,spin_occ_num
do m=1,spin_occ_num
do i=1,spin_occ_num
r2_cc(i,j,a,b) = r2_cc(i,j,a,b) - t2_cc(i,m,b,e)*cWovvo(m,a,e,j)
end do
end do
end do
end do
end do
end do
do b=1,spin_vir_num
do a=1,spin_vir_num
do j=1,spin_occ_num
do e=1,spin_vir_num
do i=1,spin_occ_num
do m=1,spin_occ_num
r2_cc(i,j,a,b) = r2_cc(i,j,a,b) + t1_cc(i,e)*t1_cc(m,b)*OVVO(m,a,e,j)
end do
end do
end do
end do
end do
end do
do e=1,spin_vir_num
do b=1,spin_vir_num
do a=1,spin_vir_num
do j=1,spin_occ_num
do i=1,spin_occ_num
do m=1,spin_occ_num
r2_cc(i,j,a,b) = r2_cc(i,j,a,b) + t2_cc(j,m,b,e)*cWovvo(m,a,e,i)
end do
end do
end do
end do
end do
end do
do b=1,spin_vir_num
do e=1,spin_vir_num
do a=1,spin_vir_num
do j=1,spin_occ_num
do i=1,spin_occ_num
do m=1,spin_occ_num
r2_cc(i,j,a,b) = r2_cc(i,j,a,b) - t1_cc(j,e)*t1_cc(m,b)*OVVO(m,a,e,i)
end do
end do
end do
end do
end do
end do
do b=1,spin_vir_num
do a=1,spin_vir_num
do j=1,spin_occ_num
do e=1,spin_vir_num
do i=1,spin_occ_num
r2_cc(i,j,a,b) = r2_cc(i,j,a,b) + t1_cc(i,e)*VVVO(a,b,e,j)
end do
end do
end do
end do
end do
do b=1,spin_vir_num
do a=1,spin_vir_num
do e=1,spin_vir_num
do i=1,spin_occ_num
do j=1,spin_occ_num
r2_cc(i,j,a,b) = r2_cc(i,j,a,b) - t1_cc(j,e)*VVVO(a,b,e,i)
end do
end do
end do
end do end do
end do end do
@ -309,26 +197,17 @@ BEGIN_PROVIDER [ double precision, r2_cc, (spin_occ_num,spin_occ_num,spin_vir_nu
do i=1,spin_occ_num do i=1,spin_occ_num
do m=1,spin_occ_num do m=1,spin_occ_num
r2_cc(i,j,a,b) = r2_cc(i,j,a,b) - t1_cc(m,a)*OVOO(m,b,i,j) r2_cc(i,j,a,b) = r2_cc(i,j,a,b) - t1_cc(m,a)*OVOO(m,b,i,j)
r2_cc(i,j,a,b) = r2_cc(i,j,a,b) + t1_cc(m,b)*OVOO(m,a,i,j)
end do end do
end do end do
end do end do
end do end do
end do end do
do b=1,spin_vir_num
do a=1,spin_vir_num
do j=1,spin_occ_num
do i=1,spin_occ_num
do m=1,spin_occ_num
r2_cc(i,j,a,b) = r2_cc(i,j,a,b) + t1_cc(m,b)*OVOO(m,a,i,j)
end do
end do
end do
end do
end do
! Final expression of the t2 residue ! Final expression of the t2 residue
r2_cc(:,:,:,:) = delta_oovv(:,:,:,:)*t2_cc(:,:,:,:) - r2_cc(:,:,:,:) r2_cc(:,:,:,:) = delta_oovv(:,:,:,:)*t2_cc(:,:,:,:) - r2_cc(:,:,:,:)
END_PROVIDER END_PROVIDER