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Using dgemm in r2_cc

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This commit is contained in:
Anthony Scemama 2019-09-18 18:40:08 +02:00
parent b6c41bb9d0
commit e39a069fd5
4 changed files with 234 additions and 156 deletions
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18
devel/cc/amplitudes.irp.f
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@ -92,3 +92,21 @@ BEGIN_PROVIDER [ double precision, t2_cc, (spin_occ_num,spin_occ_num,spin_vir_nu
endif
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

15
devel/cc/curly_W.irp.f
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@ -41,7 +41,7 @@ BEGIN_PROVIDER [ double precision, cWoooo, (spin_occ_num,spin_occ_num,spin_occ_n
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
BEGIN_DOC
! 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
double precision :: x
cWovvo(:,:,:,:) = OVVO(:,:,:,:)
cWovvo_prime(:,:,:,:) = OVVO_prime(:,:,:,:)
do f=1,spin_vir_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
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
@ -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 n=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
@ -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)
do e=1,spin_vir_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

16
devel/cc/integral_batches.irp.f
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@ -93,6 +93,22 @@ BEGIN_PROVIDER [ double precision, OVVO, (spin_occ_num,spin_vir_num,spin_vir_num
1:spin_occ_num)
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) ]
implicit none

341
devel/cc/r2_cc.irp.f
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@ -1,170 +1,213 @@
BEGIN_PROVIDER [ double precision, r2_cc, (spin_occ_num,spin_occ_num,spin_vir_num,spin_vir_num) ]
implicit none
BEGIN_DOC
implicit none
BEGIN_DOC
! t2 residues in non-canonical CCSD
END_DOC
END_DOC
integer :: i,j,m,n
integer :: a,b,e,f
double precision :: x
double precision, allocatable :: tmp_oo(:,:), tmp_oo2(:,:)
double precision, external :: u_dot_v
double precision, allocatable :: mat_A(:,:), mat_B(:,:), mat_C(:,:)
allocate ( tmp_oo(spin_occ_num,spin_occ_num) )
r2_cc(:,:,:,:) = OOVV(:,:,:,:)
do b=1,spin_vir_num
do a=1,spin_vir_num
if (a == b) cycle
do e=1,spin_vir_num
x = u_dot_v( t1_cc(1,b), c_spin_fock_matrix_mo_ov(1,e), spin_occ_num )
x = c_spin_fock_matrix_mo_vv(b,e) - x*0.5d0
if (x == 0.d0) cycle
tmp_oo(:,:) = t2_cc(:,:,a,e) * x
r2_cc(:,:,a,b) = r2_cc(:,:,a,b) + tmp_oo(:,:)
r2_cc(:,:,b,a) = r2_cc(:,:,b,a) - tmp_oo(:,:)
end do
allocate ( mat_A(spin_vir_num,spin_vir_num), mat_C(spin_vir_num,spin_vir_num), &
mat_B(spin_vir_num,spin_occ_num) )
do i=1,spin_occ_num
do m=1,spin_occ_num
tmp_oo(m,i) = t2_cc(i,m,a,b)
do j=1,spin_occ_num
do i=1,spin_occ_num
mat_A(:,:) = t2_cc(i,j,:,:)
call dgemm('N', 'T', &
spin_vir_num, spin_vir_num, spin_vir_num, &
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
do j=1,spin_occ_num
do i=1,spin_occ_num
x = 0.d0
do m=1,spin_occ_num
do e=1,spin_vir_num
x = x + c_spin_fock_matrix_mo_ov(m,e) * &
( tmp_oo(m,j)*t1_cc(i,e) - &
tmp_oo(m,i)*t1_cc(j,e) )
end do
end do
x = x + u_dot_v( tau_cc(1,1,a,b), cWoooo(1,1,i,j), spin_occ_num*spin_occ_num )
x = x * 0.5d0 + &
u_dot_v( tmp_oo(1,j), c_spin_fock_matrix_mo_oo(1,i), spin_occ_num ) - &
u_dot_v( tmp_oo(1,i), c_spin_fock_matrix_mo_oo(1,j), spin_occ_num )
do e=1,spin_vir_num
x = x - sum(t2_cc(j,:,a,e)*cWovvo(:,b,e,i))
end do
r2_cc(i,j,a,b) = r2_cc(i,j,a,b) + x
end do
end do
tmp_oo(:,:) = 0.d0
do f=1,spin_vir_num
do e=1,spin_vir_num
x = 0.5d0*cWvvvv(a,b,e,f)
if (x == 0.d0) cycle
tmp_oo(:,:) = tmp_oo(:,:) + x*tau_cc(:,:,e,f)
end do
end do
r2_cc(:,:,a,b) = r2_cc(:,:,a,b) + tmp_oo(:,:)
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) + t2_cc(i,m,a,e)*cWovvo(m,b,e,j) - t1_cc(i,e)*x
enddo
end do
end do
end do
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 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
do e=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
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
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) + t2_cc(j,m,b,e)*cWovvo(m,a,e,i)
end do
end do
end do
end do
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,b)*OVVO(m,a,e,i)
end do
end do
end do
end do
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
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
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,a)*OVOO(m,b,i,j)
end do
end do
end do
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
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
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) )
! Final expression of the t2 residue
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 m=1,spin_occ_num
do a=1,spin_vir_num
do i=1,spin_occ_num
tmp2(i,a,m,e) = -t1_cc(i,e)*t1_cc(m,a)
enddo
enddo
enddo
enddo
call dgemm('N', 'N', &
spin_occ_num*spin_vir_num, spin_occ_num*spin_vir_num, spin_occ_num*spin_vir_num,&
1.0d0, tmp2, spin_occ_num*spin_vir_num, &
OVVO_prime, spin_occ_num*spin_vir_num, &
1.d0, tmp, spin_occ_num*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) + tmp(i,a,b,j)
r2_cc(j,i,a,b) = r2_cc(j,i,a,b) - tmp(i,a,b,j)
r2_cc(i,j,b,a) = r2_cc(i,j,b,a) - tmp(i,a,b,j)
r2_cc(j,i,b,a) = r2_cc(j,i,b,a) + tmp(i,a,b,j)
enddo
enddo
enddo
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 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
enddo
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,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
! Final expression of the t2 residue
r2_cc(:,:,:,:) = delta_oovv(:,:,:,:)*t2_cc(:,:,:,:) - r2_cc(:,:,:,:)
END_PROVIDER