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added regular_range_Hartree_operator

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This commit is contained in:
Barthelemy Pradines LCT 2019-05-31 17:36:16 +02:00
parent da51f0960b
commit e13175e328
2 changed files with 39 additions and 0 deletions
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2
src/becke_numerical_grid/grid_becke_vector.irp.f
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@ -5,6 +5,7 @@ BEGIN_PROVIDER [integer, n_points_final_grid]
END_DOC END_DOC
integer :: i,j,k,l integer :: i,j,k,l
n_points_final_grid = 0 n_points_final_grid = 0
print*,'tresh_grid = ',tresh_grid
do j = 1, nucl_num do j = 1, nucl_num
do i = 1, n_points_radial_grid -1 do i = 1, n_points_radial_grid -1
do k = 1, n_points_integration_angular do k = 1, n_points_integration_angular
@ -36,6 +37,7 @@ END_PROVIDER
integer :: i,j,k,l,i_count integer :: i,j,k,l,i_count
double precision :: r(3) double precision :: r(3)
i_count = 0 i_count = 0
print*,'tresh_grid = ',tresh_grid
do j = 1, nucl_num do j = 1, nucl_num
do i = 1, n_points_radial_grid -1 do i = 1, n_points_radial_grid -1
do k = 1, n_points_integration_angular do k = 1, n_points_integration_angular

37
src/dft_utils_one_e/sr_coulomb.irp.f
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@ -35,3 +35,40 @@
short_range_Hartree = short_range_Hartree * 0.5d0 short_range_Hartree = short_range_Hartree * 0.5d0
print*, 'short_range_Hartree',short_range_Hartree print*, 'short_range_Hartree',short_range_Hartree
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [double precision, regular_range_Hartree_operator, (mo_num,mo_num,N_states)]
&BEGIN_PROVIDER [double precision, regular_range_Hartree, (N_states)]
implicit none
BEGIN_DOC
! regular_range_Hartree_operator(i,j) = $\int dr i(r)j(r) \int r' \rho(r') W_{ee}^{sr}$
!
! regular_range_Hartree = $1/2 \sum_{i,j} \rho_{ij} \mathtt{regular_range_Hartree_operator}(i,j)$
!
! = $1/2 \int dr \int r' \rho(r) \rho(r') W_{ee}^{sr}$
END_DOC
integer :: i,j,k,l,m,n,istate
double precision :: get_two_e_integral
double precision :: integral, contrib
double precision :: integrals_array(mo_num,mo_num)
regular_range_Hartree_operator = 0.d0
regular_range_Hartree = 0.d0
do i = 1, mo_num
do j = 1, mo_num
if(dabs(one_e_dm_average_mo_for_dft(j,i)).le.1.d-12)cycle
call get_mo_two_e_integrals_i1j1(i,j,mo_num,integrals_array,mo_integrals_map)
do istate = 1, N_states
do k = 1, mo_num
do l = 1, mo_num
integral = integrals_array(l,k)
contrib = one_e_dm_mo_for_dft(i,j,istate) * integral
regular_range_Hartree_operator(l,k,istate) += contrib
regular_range_Hartree(istate) += contrib * one_e_dm_mo_for_dft(k,l,istate)
enddo
enddo
enddo
enddo
enddo
regular_range_Hartree = regular_range_Hartree * 0.5d0
print*, 'regular_range_Hartree',regular_range_Hartree
END_PROVIDER