mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-07 22:13:38 +01:00
152 lines
5.5 KiB
Fortran
152 lines
5.5 KiB
Fortran
|
BEGIN_PROVIDER [double precision, core_inact_act_V_kl_contracted, (n_core_inact_act_orb,n_core_inact_act_orb,n_points_final_grid)]
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! core_inact_act_V_kl_contracted(k,l,ipoint) = \sum_{ij} V_{ij}^{kl} phi_i(r_ipoint) phi_j(r_ipoint)
|
||
|
|
!
|
||
|
|
! This is needed to build the function f_{\Psi^B}(X_1,X_2) of Eq. (22) of J. Chem. Phys. 149, 194301 (2018)
|
||
|
|
!
|
||
|
|
END_DOC
|
||
|
|
integer :: ipoint,k,l
|
||
|
|
do k = 1, n_core_inact_act_orb
|
||
|
|
do l = 1, n_core_inact_act_orb
|
||
|
|
do ipoint = 1, n_points_final_grid
|
||
|
|
core_inact_act_V_kl_contracted(k,l,ipoint) = full_occ_v_kl_cntrctd(ipoint,k,l)
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
free full_occ_v_kl_cntrctd
|
||
|
|
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [double precision, full_occ_2_rdm_cntrctd, (n_core_inact_act_orb,n_core_inact_act_orb,n_points_final_grid,N_states)]
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! full_occ_2_rdm_cntrctd(k,l,ipoint,istate) = \sum_{ij} \Gamma_{ij}^{kl} phi_i(r_ipoint) phi_j(r_ipoint)
|
||
|
|
!
|
||
|
|
! where \Gamma_{ij}^{kl}(istate) = <Psi_{istate}| a^{\dagger}_{i \alpha} a^{\dagger}_{j \beta} a_{l \beta} a_{k \alpha} |Psi_{istate}>
|
||
|
|
!
|
||
|
|
! This is needed to build the function f_{\Psi^B}(X_1,X_2) of Eq. (22) of J. Chem. Phys. 149, 194301 (2018)
|
||
|
|
!
|
||
|
|
END_DOC
|
||
|
|
integer :: ipoint,k,l,istate
|
||
|
|
do istate = 1, N_states
|
||
|
|
do k = 1, n_core_inact_act_orb
|
||
|
|
do l = 1, n_core_inact_act_orb
|
||
|
|
do ipoint = 1, n_points_final_grid
|
||
|
|
full_occ_2_rdm_cntrctd(k,l,ipoint,istate) = full_occ_2_rdm_cntrctd_trans(ipoint,k,l,istate)
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
free full_occ_2_rdm_cntrctd_trans
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [double precision, full_occ_2_rdm_cntrctd_trans, (n_points_final_grid,n_core_inact_act_orb,n_core_inact_act_orb,N_states)]
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! full_occ_2_rdm_cntrctd_trans(ipoint,k,l,istate) = \sum_{ij} \Gamma_{ij}^{kl} phi_i(r_ipoint) phi_j(r_ipoint)
|
||
|
|
!
|
||
|
|
! where \Gamma_{ij}^{kl}(istate) = <Psi_{istate}| a^{\dagger}_{i \alpha} a^{\dagger}_{j \beta} a_{l \beta} a_{k \alpha} |Psi_{istate}>
|
||
|
|
!
|
||
|
|
! This is needed to build the function f_{\Psi^B}(X_1,X_2) of Eq. (22) of J. Chem. Phys. 149, 194301 (2018)
|
||
|
|
!
|
||
|
|
END_DOC
|
||
|
|
integer :: i,j,k,l,istate
|
||
|
|
integer :: ipoint
|
||
|
|
double precision, allocatable :: mos_array_r(:),r(:)
|
||
|
|
provide full_occ_2_rdm_ab_mo
|
||
|
|
double precision :: wall0,wall1
|
||
|
|
print*,'Providing full_occ_2_rdm_cntrctd_trans ..... '
|
||
|
|
call wall_time(wall0)
|
||
|
|
full_occ_2_rdm_cntrctd_trans = 0.d0
|
||
|
|
!$OMP PARALLEL &
|
||
|
|
!$OMP DEFAULT (NONE) &
|
||
|
|
!$OMP PRIVATE (ipoint,k,l,i,j,istate) &
|
||
|
|
!$OMP SHARED (n_core_inact_act_orb, n_points_final_grid, full_occ_2_rdm_cntrctd_trans, final_grid_points,full_occ_2_rdm_ab_mo,core_inact_act_mos_in_r_array,N_states )
|
||
|
|
!$OMP DO
|
||
|
|
do istate = 1, N_states
|
||
|
|
do l = 1, n_core_inact_act_orb ! 2
|
||
|
|
do k = 1, n_core_inact_act_orb ! 1
|
||
|
|
do ipoint = 1, n_points_final_grid
|
||
|
|
do j = 1, n_core_inact_act_orb
|
||
|
|
do i = 1, n_core_inact_act_orb
|
||
|
|
! 1 2 1 2
|
||
|
|
full_occ_2_rdm_cntrctd_trans(ipoint,k,l,istate) += full_occ_2_rdm_ab_mo(i,j,k,l,istate) * core_inact_act_mos_in_r_array(j,ipoint) * core_inact_act_mos_in_r_array(i,ipoint)
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
!$OMP END DO
|
||
|
|
!$OMP END PARALLEL
|
||
|
|
call wall_time(wall1)
|
||
|
|
print*,'Time to provide full_occ_2_rdm_cntrctd_trans = ',wall1 - wall0
|
||
|
|
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [double precision, full_occ_v_kl_cntrctd, (n_points_final_grid,n_core_inact_act_orb,n_core_inact_act_orb)]
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! full_occ_v_kl_cntrctd(ipoint,k,l) = \sum_{ij} V_{ij}^{kl} phi_i(r_ipoint) phi_j(r_ipoint)
|
||
|
|
!
|
||
|
|
! This is needed to build the function f_{\Psi^B}(X_1,X_2) of Eq. (22) of J. Chem. Phys. 149, 194301 (2018)
|
||
|
|
!
|
||
|
|
END_DOC
|
||
|
|
integer :: i,j,k,l,kk,ll,ii,jj
|
||
|
|
integer :: ipoint
|
||
|
|
double precision, allocatable :: integrals_array(:,:), mos_array_r(:),r(:), integrals_basis(:,:)
|
||
|
|
! just not to mess with parallelization
|
||
|
|
allocate(integrals_array(mo_num,mo_num))
|
||
|
|
k = 1
|
||
|
|
l = 1
|
||
|
|
call get_mo_two_e_integrals_ij(k,l,mo_num,integrals_array,mo_integrals_map)
|
||
|
|
provide basis_mos_in_r_array
|
||
|
|
deallocate(integrals_array)
|
||
|
|
double precision :: wall0,wall1
|
||
|
|
call wall_time(wall0)
|
||
|
|
|
||
|
|
full_occ_v_kl_cntrctd = 0.d0
|
||
|
|
print*,'Providing full_occ_v_kl_cntrctd ..... '
|
||
|
|
!$OMP PARALLEL &
|
||
|
|
!$OMP DEFAULT (NONE) &
|
||
|
|
!$OMP PRIVATE (ipoint,kk,ll,k,l,i,j,ii,jj,integrals_array,integrals_basis) &
|
||
|
|
!$OMP SHARED (mo_num, n_points_final_grid, n_basis_orb, list_basis, full_occ_v_kl_cntrctd, mo_integrals_map,final_grid_points,basis_mos_in_r_array, n_core_inact_act_orb, list_core_inact_act)
|
||
|
|
allocate(integrals_array(mo_num,mo_num), integrals_basis(n_basis_orb,n_basis_orb))
|
||
|
|
!$OMP DO
|
||
|
|
do l = 1, n_core_inact_act_orb! 2
|
||
|
|
ll = list_core_inact_act(l)
|
||
|
|
do k = 1, n_core_inact_act_orb ! 1
|
||
|
|
kk = list_core_inact_act(k)
|
||
|
|
call get_mo_two_e_integrals_ij(kk,ll,mo_num,integrals_array,mo_integrals_map)
|
||
|
|
do j = 1, n_basis_orb
|
||
|
|
jj = list_basis(j)
|
||
|
|
do i = 1, n_basis_orb
|
||
|
|
ii = list_basis(i)
|
||
|
|
integrals_basis(i,j) = integrals_array(ii,jj)
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
do ipoint = 1, n_points_final_grid
|
||
|
|
do j = 1, n_basis_orb ! condition on mo_num in order to ensure the correct CBS limit
|
||
|
|
do i = 1, n_basis_orb !
|
||
|
|
!1 2 1 2
|
||
|
|
full_occ_v_kl_cntrctd(ipoint,k,l) += integrals_basis(i,j) * basis_mos_in_r_array(j,ipoint) * basis_mos_in_r_array(i,ipoint)
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
!$OMP END DO
|
||
|
|
deallocate(integrals_array,integrals_basis)
|
||
|
|
!$OMP END PARALLEL
|
||
|
|
|
||
|
|
call wall_time(wall1)
|
||
|
|
print*,'Time to provide full_occ_v_kl_cntrctd = ',wall1 - wall0
|
||
|
|
END_PROVIDER
|
||
|
|
|