mirror of
https://gitlab.com/scemama/qp_plugins_scemama.git
synced 2024-12-22 12:23:37 +01:00
200 lines
6.9 KiB
Fortran
200 lines
6.9 KiB
Fortran
BEGIN_PROVIDER [ double precision, r2_cc, (spin_occ_num,spin_occ_num,spin_vir_num,spin_vir_num) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! t2 residues in non-canonical CCSD
|
|
END_DOC
|
|
integer :: i,j,m,n
|
|
integer :: a,b,e,f
|
|
double precision :: x
|
|
double precision, allocatable :: mat_A(:,:), mat_B(:,:), mat_C(:,:)
|
|
|
|
r2_cc(:,:,:,:) = OOVV(:,:,:,:)
|
|
|
|
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 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
|
|
|
|
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
|
|
|
|
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 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
|
|
enddo
|
|
|
|
end do
|
|
end do
|
|
|
|
deallocate( mat_A, mat_C )
|
|
|
|
allocate(tmp (spin_occ_num,spin_occ_num,spin_vir_num,spin_vir_num) )
|
|
|
|
call dgemm('N','N', &
|
|
spin_occ_num*spin_occ_num*spin_vir_num, &
|
|
spin_vir_num, spin_occ_num, &
|
|
1.d0, OOVO, spin_occ_num*spin_occ_num*spin_vir_num, &
|
|
t1_cc, spin_occ_num, &
|
|
0.d0, tmp, spin_occ_num*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,j,b,a)
|
|
r2_cc(i,j,b,a) = r2_cc(i,j,b,a) - tmp(i,j,b,a)
|
|
end do
|
|
end do
|
|
end do
|
|
end do
|
|
|
|
deallocate(tmp)
|
|
|
|
|
|
! Final expression of the t2 residue
|
|
|
|
r2_cc(:,:,:,:) = delta_oovv(:,:,:,:)*t2_cc(:,:,:,:) - r2_cc(:,:,:,:)
|
|
|
|
END_PROVIDER
|
|
|