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Optimizing r2_cc

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This commit is contained in:
Anthony Scemama 2019-09-17 23:25:40 +02:00
parent 1fa7c93458
commit 1a10877cdd
2 changed files with 77 additions and 118 deletions
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14
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)
@ -68,14 +71,17 @@ 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)

181
devel/cc/r2_cc.irp.f
View File

@ -1,89 +1,42 @@
BEGIN_PROVIDER [ double precision, r2_cc, (spin_occ_num,spin_occ_num,spin_vir_num,spin_vir_num) ] BEGIN_PROVIDER [ double precision, r2_cc, (spin_occ_num,spin_occ_num,spin_vir_num,spin_vir_num) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! t2 residues in non-canonical CCSD ! t2 residues in non-canonical CCSD
END_DOC END_DOC
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 :: tmp_oo(:,:), tmp_oo2(:,:)
r2_cc(:,:,:,:) = OOVV(:,:,:,:) allocate ( tmp_oo(spin_occ_num,spin_occ_num) )
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
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)
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
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)
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
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
r2_cc(:,:,:,:) = OOVV(:,:,:,:)
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 b=1,spin_vir_num
do a=1,spin_vir_num
if (a == b) cycle
tmp_oo(:,:) = c_spin_fock_matrix_mo_vv(b,e) * t2_cc(:,:,a,e)
do m=1,spin_occ_num do m=1,spin_occ_num
x = 0.5d0 * t1_cc(m,b) * c_spin_fock_matrix_mo_ov(m,e)
if (x == 0.d0) cycle
tmp_oo(:,:) = tmp_oo(:,:) - t2_cc(:,:,a,e)*x
enddo
r2_cc(:,:,a,b) = r2_cc(:,:,a,b) + tmp_oo(:,:)
r2_cc(:,:,b,a) = r2_cc(:,:,b,a) - tmp_oo(:,:)
end do
do m=1,spin_occ_num
do j=1,spin_occ_num
x = c_spin_fock_matrix_mo_oo(m,j) x = c_spin_fock_matrix_mo_oo(m,j)
do i=1,spin_occ_num r2_cc(:,j,b,e) = r2_cc(:,j,b,e) - t2_cc(:,m,b,e)*x
r2_cc(i,j,a,b) = r2_cc(i,j,a,b) - t2_cc(i,m,a,b)*x
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 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
@ -95,8 +48,8 @@ BEGIN_PROVIDER [ double precision, r2_cc, (spin_occ_num,spin_occ_num,spin_vir_nu
end do 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 e=1,spin_vir_num do e=1,spin_vir_num
@ -112,8 +65,8 @@ BEGIN_PROVIDER [ double precision, r2_cc, (spin_occ_num,spin_occ_num,spin_vir_nu
end do 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 e=1,spin_vir_num do e=1,spin_vir_num
@ -128,8 +81,8 @@ BEGIN_PROVIDER [ double precision, r2_cc, (spin_occ_num,spin_occ_num,spin_vir_nu
end do 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
@ -143,13 +96,13 @@ BEGIN_PROVIDER [ double precision, r2_cc, (spin_occ_num,spin_occ_num,spin_vir_nu
end do end do
end do end do
end do end do
do f=1,spin_vir_num do f=1,spin_vir_num
do e=1,spin_vir_num do e=1,spin_vir_num
do b=1,spin_vir_num do b=1,spin_vir_num
do a=1,spin_vir_num do a=1,spin_vir_num
x = 0.5d0*cWvvvv(a,b,e,f) x = 0.5d0*cWvvvv(a,b,e,f)
if (x /= 0.d0) then if (x /= 0.d0) then
do j=1,spin_occ_num do j=1,spin_occ_num
do i=1,spin_occ_num do i=1,spin_occ_num
@ -161,22 +114,22 @@ BEGIN_PROVIDER [ double precision, r2_cc, (spin_occ_num,spin_occ_num,spin_vir_nu
end do 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 e=1,spin_vir_num do e=1,spin_vir_num
do m=1,spin_occ_num do m=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,m,a,e)*cWovvo(m,b,e,j) 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
end do 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
@ -191,21 +144,21 @@ BEGIN_PROVIDER [ double precision, r2_cc, (spin_occ_num,spin_occ_num,spin_vir_nu
end do end do
end do end do
end do end do
do b=1,spin_vir_num do b=1,spin_vir_num
do e=1,spin_vir_num do e=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 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) - t2_cc(j,m,a,e)*cWovvo(m,b,e,i) 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
end do 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 e=1,spin_vir_num do e=1,spin_vir_num
@ -219,49 +172,49 @@ BEGIN_PROVIDER [ double precision, r2_cc, (spin_occ_num,spin_occ_num,spin_vir_nu
end do end do
end do end do
end do end do
do e=1,spin_vir_num do e=1,spin_vir_num
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 m=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,m,b,e)*cWovvo(m,a,e,j) 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
end do 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 e=1,spin_vir_num do e=1,spin_vir_num
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(i,e)*t1_cc(m,b)*OVVO(m,a,e,j) 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
end do end do
end do end do
end do end do
do e=1,spin_vir_num do e=1,spin_vir_num
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 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) + t2_cc(j,m,b,e)*cWovvo(m,a,e,i) 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
end do end do
end do end do
end do end do
do b=1,spin_vir_num do b=1,spin_vir_num
do e=1,spin_vir_num do e=1,spin_vir_num
do a=1,spin_vir_num do a=1,spin_vir_num
@ -275,21 +228,21 @@ BEGIN_PROVIDER [ double precision, r2_cc, (spin_occ_num,spin_occ_num,spin_vir_nu
end do 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 e=1,spin_vir_num do e=1,spin_vir_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) + t1_cc(i,e)*VVVO(a,b,e,j) 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 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 e=1,spin_vir_num do e=1,spin_vir_num
@ -301,20 +254,20 @@ BEGIN_PROVIDER [ double precision, r2_cc, (spin_occ_num,spin_occ_num,spin_vir_nu
end do 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 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)
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 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
@ -326,9 +279,9 @@ BEGIN_PROVIDER [ double precision, r2_cc, (spin_occ_num,spin_occ_num,spin_vir_nu
end do 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