mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-10-16 04:31:32 +02:00
fixed DFT potential for n_states gt 1
This commit is contained in:
eginer
parent
5839f66aad
commit
a298349f8a
83
src/dft_utils_one_e/pot_ao_lda.irp.f
Normal file
83
src/dft_utils_one_e/pot_ao_lda.irp.f
Normal file
@ -0,0 +1,83 @@
|
||||
|
||||
BEGIN_PROVIDER[double precision, aos_vc_alpha_LDA_w, (ao_num,n_points_final_grid,N_states)]
|
||||
&BEGIN_PROVIDER[double precision, aos_vc_beta_LDA_w, (ao_num,n_points_final_grid,N_states)]
|
||||
&BEGIN_PROVIDER[double precision, aos_vx_alpha_LDA_w, (ao_num,n_points_final_grid,N_states)]
|
||||
&BEGIN_PROVIDER[double precision, aos_vx_beta_LDA_w, (ao_num,n_points_final_grid,N_states)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! aos_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
|
||||
END_DOC
|
||||
integer :: istate,i,j
|
||||
double precision :: r(3)
|
||||
double precision :: mu,weight
|
||||
double precision :: e_c,vc_a,vc_b,e_x,vx_a,vx_b
|
||||
double precision, allocatable :: rhoa(:),rhob(:)
|
||||
double precision :: mu_local
|
||||
mu_local = 1.d-9
|
||||
allocate(rhoa(N_states), rhob(N_states))
|
||||
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)
|
||||
rhoa(istate) = one_e_dm_alpha_at_r(i,istate)
|
||||
rhob(istate) = one_e_dm_beta_at_r(i,istate)
|
||||
call ec_LDA_sr(mu_local,rhoa(istate),rhob(istate),e_c,vc_a,vc_b)
|
||||
call ex_LDA_sr(mu_local,rhoa(istate),rhob(istate),e_x,vx_a,vx_b)
|
||||
do j =1, ao_num
|
||||
aos_vc_alpha_LDA_w(j,i,istate) = vc_a * aos_in_r_array(j,i)*weight
|
||||
aos_vc_beta_LDA_w(j,i,istate) = vc_b * aos_in_r_array(j,i)*weight
|
||||
aos_vx_alpha_LDA_w(j,i,istate) = vx_a * aos_in_r_array(j,i)*weight
|
||||
aos_vx_beta_LDA_w(j,i,istate) = vx_b * aos_in_r_array(j,i)*weight
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
|
||||
BEGIN_PROVIDER [double precision, potential_x_alpha_ao_LDA,(ao_num,ao_num,N_states)]
|
||||
&BEGIN_PROVIDER [double precision, potential_x_beta_ao_LDA,(ao_num,ao_num,N_states)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! short range exchange alpha/beta potentials with LDA functional on the |AO| basis
|
||||
END_DOC
|
||||
! Second dimension is given as ao_num * N_states so that Lapack does the loop over N_states.
|
||||
integer :: istate
|
||||
do istate = 1, N_states
|
||||
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
|
||||
aos_in_r_array,size(aos_in_r_array,1), &
|
||||
aos_vx_alpha_LDA_w(1,1,istate),size(aos_vx_alpha_LDA_w,1),0.d0,&
|
||||
potential_x_alpha_ao_LDA(1,1,istate),size(potential_x_alpha_ao_LDA,1))
|
||||
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
|
||||
aos_in_r_array,size(aos_in_r_array,1), &
|
||||
aos_vx_beta_LDA_w(1,1,istate),size(aos_vx_beta_LDA_w,1),0.d0,&
|
||||
potential_x_beta_ao_LDA(1,1,istate),size(potential_x_beta_ao_LDA,1))
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, potential_c_alpha_ao_LDA,(ao_num,ao_num,N_states)]
|
||||
&BEGIN_PROVIDER [double precision, potential_c_beta_ao_LDA,(ao_num,ao_num,N_states)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! short range correlation alpha/beta potentials with LDA functional on the |AO| basis
|
||||
END_DOC
|
||||
! Second dimension is given as ao_num * N_states so that Lapack does the loop over N_states.
|
||||
integer :: istate
|
||||
do istate = 1, N_states
|
||||
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
|
||||
aos_in_r_array,size(aos_in_r_array,1), &
|
||||
aos_vc_alpha_LDA_w(1,1,istate),size(aos_vc_alpha_LDA_w,1),0.d0,&
|
||||
potential_c_alpha_ao_LDA(1,1,istate),size(potential_c_alpha_ao_LDA,1))
|
||||
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
|
||||
aos_in_r_array,size(aos_in_r_array,1), &
|
||||
aos_vc_beta_LDA_w(1,1,istate),size(aos_vc_beta_LDA_w,1),0.d0,&
|
||||
potential_c_beta_ao_LDA(1,1,istate),size(potential_c_beta_ao_LDA,1))
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
79
src/dft_utils_one_e/sr_pot_ao_lda.irp.f
Normal file
79
src/dft_utils_one_e/sr_pot_ao_lda.irp.f
Normal file
@ -0,0 +1,79 @@
|
||||
BEGIN_PROVIDER[double precision, aos_sr_vc_alpha_LDA_w, (ao_num,n_points_final_grid,N_states)]
|
||||
&BEGIN_PROVIDER[double precision, aos_sr_vc_beta_LDA_w, (ao_num,n_points_final_grid,N_states)]
|
||||
&BEGIN_PROVIDER[double precision, aos_sr_vx_alpha_LDA_w, (ao_num,n_points_final_grid,N_states)]
|
||||
&BEGIN_PROVIDER[double precision, aos_sr_vx_beta_LDA_w, (ao_num,n_points_final_grid,N_states)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! aos_sr_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (sr_v^x_alpha(r_j) + sr_v^c_alpha(r_j)) * W(r_j)
|
||||
END_DOC
|
||||
integer :: istate,i,j
|
||||
double precision :: r(3)
|
||||
double precision :: mu,weight
|
||||
double precision :: e_c,sr_vc_a,sr_vc_b,e_x,sr_vx_a,sr_vx_b
|
||||
double precision, allocatable :: rhoa(:),rhob(:)
|
||||
allocate(rhoa(N_states), rhob(N_states))
|
||||
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)
|
||||
rhoa(istate) = one_e_dm_alpha_at_r(i,istate)
|
||||
rhob(istate) = one_e_dm_beta_at_r(i,istate)
|
||||
call ec_LDA_sr(mu_erf_dft,rhoa(istate),rhob(istate),e_c,sr_vc_a,sr_vc_b)
|
||||
call ex_LDA_sr(mu_erf_dft,rhoa(istate),rhob(istate),e_x,sr_vx_a,sr_vx_b)
|
||||
do j =1, ao_num
|
||||
aos_sr_vc_alpha_LDA_w(j,i,istate) = sr_vc_a * aos_in_r_array(j,i)*weight
|
||||
aos_sr_vc_beta_LDA_w(j,i,istate) = sr_vc_b * aos_in_r_array(j,i)*weight
|
||||
aos_sr_vx_alpha_LDA_w(j,i,istate) = sr_vx_a * aos_in_r_array(j,i)*weight
|
||||
aos_sr_vx_beta_LDA_w(j,i,istate) = sr_vx_b * aos_in_r_array(j,i)*weight
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, potential_sr_x_alpha_ao_LDA,(ao_num,ao_num,N_states)]
|
||||
&BEGIN_PROVIDER [double precision, potential_sr_x_beta_ao_LDA,(ao_num,ao_num,N_states)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! short range exchange alpha/beta potentials with LDA functional on the |AO| basis
|
||||
END_DOC
|
||||
! Second dimension is given as ao_num * N_states so that Lapack does the loop over N_states.
|
||||
|
||||
integer :: istate
|
||||
do istate = 1, N_states
|
||||
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
|
||||
aos_in_r_array,size(aos_in_r_array,1), &
|
||||
aos_sr_vx_alpha_LDA_w,size(aos_sr_vx_alpha_LDA_w,1),0.d0,&
|
||||
potential_sr_x_alpha_ao_LDA,size(potential_sr_x_alpha_ao_LDA,1))
|
||||
|
||||
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
|
||||
aos_in_r_array,size(aos_in_r_array,1), &
|
||||
aos_sr_vx_beta_LDA_w(1,1,istate),size(aos_sr_vx_beta_LDA_w,1),0.d0,&
|
||||
potential_sr_x_beta_ao_LDA(1,1,istate),size(potential_sr_x_beta_ao_LDA,1))
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, potential_sr_c_alpha_ao_LDA,(ao_num,ao_num,N_states)]
|
||||
&BEGIN_PROVIDER [double precision, potential_sr_c_beta_ao_LDA,(ao_num,ao_num,N_states)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! short range correlation alpha/beta potentials with LDA functional on the |AO| basis
|
||||
END_DOC
|
||||
! Second dimension is given as ao_num * N_states so that Lapack does the loop over N_states.
|
||||
integer :: istate
|
||||
do istate = 1, N_states
|
||||
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
|
||||
aos_in_r_array,size(aos_in_r_array,1), &
|
||||
aos_sr_vc_alpha_LDA_w(1,1,istate),size(aos_sr_vc_alpha_LDA_w,1),0.d0,&
|
||||
potential_sr_c_alpha_ao_LDA(1,1,istate),size(potential_sr_c_alpha_ao_LDA,1))
|
||||
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
|
||||
aos_in_r_array,size(aos_in_r_array,1), &
|
||||
aos_sr_vc_beta_LDA_w(1,1,istate),size(aos_sr_vc_beta_LDA_w,1),0.d0,&
|
||||
potential_sr_c_beta_ao_LDA(1,1,istate),size(potential_sr_c_beta_ao_LDA,1))
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
@ -40,15 +40,18 @@
|
||||
! short range exchange/correlation alpha/beta potentials with LDA functional on the AO basis
|
||||
END_DOC
|
||||
|
||||
call dgemm('N','T',ao_num,ao_num*N_states,n_points_final_grid,1.d0, &
|
||||
integer :: istate
|
||||
do istate = 1, N_states
|
||||
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
|
||||
aos_in_r_array,size(aos_in_r_array,1), &
|
||||
aos_sr_vxc_alpha_LDA_w,size(aos_sr_vxc_alpha_LDA_w,1),0.d0,&
|
||||
potential_sr_xc_alpha_ao_LDA,size(potential_sr_xc_alpha_ao_LDA,1))
|
||||
aos_sr_vxc_alpha_LDA_w(1,1,istate),size(aos_sr_vxc_alpha_LDA_w,1),0.d0,&
|
||||
potential_sr_xc_alpha_ao_LDA(1,1,istate),size(potential_sr_xc_alpha_ao_LDA,1))
|
||||
|
||||
call dgemm('N','T',ao_num,ao_num*N_states,n_points_final_grid,1.d0, &
|
||||
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
|
||||
aos_in_r_array,size(aos_in_r_array,1), &
|
||||
aos_sr_vxc_beta_LDA_w,size(aos_sr_vxc_beta_LDA_w,1),0.d0,&
|
||||
potential_sr_xc_beta_ao_LDA,size(potential_sr_xc_beta_ao_LDA,1))
|
||||
aos_sr_vxc_beta_LDA_w(1,1,istate),size(aos_sr_vxc_beta_LDA_w,1),0.d0,&
|
||||
potential_sr_xc_beta_ao_LDA(1,1,istate),size(potential_sr_xc_beta_ao_LDA,1))
|
||||
enddo
|
||||
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
Loading…
Reference in New Issue
Block a user