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minor cleaning in dft_utils_in_r

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Emmanuel Giner 2020-03-27 18:06:31 +01:00
parent 0a6ad5f6de
commit 192854f771
1 changed files with 43 additions and 70 deletions
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113
src/dft_utils_in_r/dm_in_r.irp.f
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@ -1,60 +1,3 @@
BEGIN_PROVIDER [double precision, one_e_dm_alpha_in_r, (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states) ]
&BEGIN_PROVIDER [double precision, one_e_dm_beta_in_r, (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states) ]
implicit none
integer :: i,j,k,l,m,istate
double precision :: contrib
double precision :: r(3)
double precision :: aos_array(ao_num),mos_array(mo_num)
do j = 1, nucl_num
do k = 1, n_points_radial_grid -1
do l = 1, n_points_integration_angular
do istate = 1, N_States
one_e_dm_alpha_in_r(l,k,j,istate) = 0.d0
one_e_dm_beta_in_r(l,k,j,istate) = 0.d0
enddo
r(1) = grid_points_per_atom(1,l,k,j)
r(2) = grid_points_per_atom(2,l,k,j)
r(3) = grid_points_per_atom(3,l,k,j)
double precision :: dm_a(N_states),dm_b(N_states)
call dm_dft_alpha_beta_at_r(r,dm_a,dm_b)
do istate=1,N_states
one_e_dm_alpha_in_r(l,k,j,istate) = dm_a(istate)
one_e_dm_beta_in_r(l,k,j,istate) = dm_b(istate)
enddo
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, elec_beta_num_grid_becke , (N_states) ]
&BEGIN_PROVIDER [double precision, elec_alpha_num_grid_becke , (N_states) ]
implicit none
BEGIN_DOC
! one_e_dm_alpha_at_r(i,istate) = n_alpha(r_i,istate)
! one_e_dm_beta_at_r(i,istate) = n_beta(r_i,istate)
! where r_i is the ith point of the grid and istate is the state number
END_DOC
integer :: i,istate
double precision :: r(3),weight
do istate = 1, N_states
do i = 1, n_points_final_grid
r(1) = final_grid_points(1,i)
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
weight = final_weight_at_r_vector(i)
elec_alpha_num_grid_becke(istate) += one_e_dm_and_grad_alpha_in_r(4,i,istate) * weight
elec_beta_num_grid_becke(istate) += one_e_dm_and_grad_beta_in_r(4,i,istate) * weight
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, one_e_dm_and_grad_alpha_in_r, (4,n_points_final_grid,N_states) ] BEGIN_PROVIDER [double precision, one_e_dm_and_grad_alpha_in_r, (4,n_points_final_grid,N_states) ]
&BEGIN_PROVIDER [double precision, one_e_dm_and_grad_beta_in_r, (4,n_points_final_grid,N_states) ] &BEGIN_PROVIDER [double precision, one_e_dm_and_grad_beta_in_r, (4,n_points_final_grid,N_states) ]
&BEGIN_PROVIDER [double precision, one_e_grad_2_dm_alpha_at_r, (n_points_final_grid,N_states) ] &BEGIN_PROVIDER [double precision, one_e_grad_2_dm_alpha_at_r, (n_points_final_grid,N_states) ]
@ -62,19 +5,21 @@ END_PROVIDER
&BEGIN_PROVIDER [double precision, scal_prod_grad_one_e_dm_ab, (n_points_final_grid,N_states) ] &BEGIN_PROVIDER [double precision, scal_prod_grad_one_e_dm_ab, (n_points_final_grid,N_states) ]
&BEGIN_PROVIDER [double precision, one_e_stuff_for_pbe, (3,n_points_final_grid,N_states) ] &BEGIN_PROVIDER [double precision, one_e_stuff_for_pbe, (3,n_points_final_grid,N_states) ]
BEGIN_DOC BEGIN_DOC
! one_e_dm_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate) ! one_e_dm_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate)
! !
! one_e_dm_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate) ! one_e_dm_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate)
! !
! one_e_dm_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate) ! one_e_dm_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate)
! !
! one_e_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate) ! one_e_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate)
! !
! one_e_grad_2_dm_alpha_at_r(i,istate) = (d\dx n_alpha(r_i,istate))^2 + (d\dy n_alpha(r_i,istate))^2 + (d\dz n_alpha(r_i,istate))^2 ! one_e_grad_2_dm_alpha_at_r(i,istate) = (d\dx n_alpha(r_i,istate))^2 + (d\dy n_alpha(r_i,istate))^2 + (d\dz n_alpha(r_i,istate))^2
! !
! scal_prod_grad_one_e_dm_ab(i,istate) = grad n_alpha(r_i) . grad n_beta(r_i) ! scal_prod_grad_one_e_dm_ab(i,istate) = grad n_alpha(r_i) . grad n_beta(r_i)
! !
! where r_i is the ith point of the grid and istate is the state number ! where r_i is the ith point of the grid and istate is the state number
!
! !!!!! WARNING !!!! if no_core_density = .True. then all core electrons are removed
END_DOC END_DOC
implicit none implicit none
integer :: i,j,k,l,m,istate integer :: i,j,k,l,m,istate
@ -130,3 +75,31 @@ END_PROVIDER
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [double precision, elec_beta_num_grid_becke , (N_states) ]
&BEGIN_PROVIDER [double precision, elec_alpha_num_grid_becke , (N_states) ]
&BEGIN_PROVIDER [double precision, elec_num_grid_becke , (N_states) ]
implicit none
BEGIN_DOC
! number of electrons when the one-e alpha/beta densities are numerically integrated on the DFT grid
!
! !!!!! WARNING !!!! if no_core_density = .True. then all core electrons are removed
END_DOC
integer :: i,istate
double precision :: r(3),weight
do istate = 1, N_states
do i = 1, n_points_final_grid
r(1) = final_grid_points(1,i)
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
weight = final_weight_at_r_vector(i)
elec_alpha_num_grid_becke(istate) += one_e_dm_and_grad_alpha_in_r(4,i,istate) * weight
elec_beta_num_grid_becke(istate) += one_e_dm_and_grad_beta_in_r(4,i,istate) * weight
enddo
elec_num_grid_becke(istate) = elec_alpha_num_grid_becke(istate) + elec_beta_num_grid_becke(istate)
enddo
END_PROVIDER