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improved pot pbe

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eginer 2019-02-11 18:39:43 +01:00
parent a298349f8a
commit 0e530b9ad3
5 changed files with 240 additions and 10 deletions
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53
src/dft_utils_in_r/ao_in_r.irp.f
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@ -21,14 +21,10 @@
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER[double precision, aos_grad_in_r_array, (ao_num,n_points_final_grid,3)] BEGIN_PROVIDER[double precision, aos_grad_in_r_array, (ao_num,n_points_final_grid,3)]
&BEGIN_PROVIDER[double precision, aos_grad_in_r_array_transp, (n_points_final_grid,ao_num,3)]
&BEGIN_PROVIDER[double precision, aos_grad_in_r_array_transp_xyz, (3,n_points_final_grid,ao_num)]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! aos_grad_in_r_array(i,j,k) = value of the kth component of the gradient of ith ao on the jth grid point ! aos_grad_in_r_array(i,j,k) = value of the kth component of the gradient of ith ao on the jth grid point
! !
! aos_grad_in_r_array_transp(i,j,k) = value of the kth component of the gradient of jth ao on the ith grid point
!
! k = 1 : x, k= 2, y, k 3, z ! k = 1 : x, k= 2, y, k 3, z
END_DOC END_DOC
integer :: i,j,m integer :: i,j,m
@ -42,10 +38,59 @@
do m = 1, 3 do m = 1, 3
do j = 1, ao_num do j = 1, ao_num
aos_grad_in_r_array(j,i,m) = aos_grad_array(m,j) aos_grad_in_r_array(j,i,m) = aos_grad_array(m,j)
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER[double precision, aos_grad_in_r_array_transp, (n_points_final_grid,ao_num,3)]
implicit none
BEGIN_DOC
! aos_grad_in_r_array_transp(i,j,k) = value of the kth component of the gradient of jth ao on the ith grid point
!
! k = 1 : x, k= 2, y, k 3, z
END_DOC
integer :: i,j,m
double precision :: aos_array(ao_num), r(3)
double precision :: aos_grad_array(3,ao_num)
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)
call give_all_aos_and_grad_at_r(r,aos_array,aos_grad_array)
do m = 1, 3
do j = 1, ao_num
aos_grad_in_r_array_transp(i,j,m) = aos_grad_array(m,j) aos_grad_in_r_array_transp(i,j,m) = aos_grad_array(m,j)
enddo enddo
enddo enddo
enddo enddo
END_PROVIDER
BEGIN_PROVIDER[double precision, aos_grad_in_r_array_transp_xyz, (3,ao_num,n_points_final_grid)]
implicit none
BEGIN_DOC
! aos_grad_in_r_array_transp_xyz(k,i,j) = value of the kth component of the gradient of jth ao on the ith grid point
!
! k = 1 : x, k= 2, y, k 3, z
END_DOC
integer :: i,j,m
double precision :: aos_array(ao_num), r(3)
double precision :: aos_grad_array(3,ao_num)
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)
call give_all_aos_and_grad_at_r(r,aos_array,aos_grad_array)
do m = 1, 3
do j = 1, ao_num
aos_grad_in_r_array_transp_xyz(m,j,i) = aos_grad_array(m,j)
enddo
enddo
enddo
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER[double precision, aos_lapl_in_r_array, (ao_num,n_points_final_grid,3)] BEGIN_PROVIDER[double precision, aos_lapl_in_r_array, (ao_num,n_points_final_grid,3)]

8
src/dft_utils_one_e/pot_ao.irp.f → src/dft_utils_one_e/pot_ao_pbe.irp.f
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@ -75,10 +75,10 @@
aos_dvx_alpha_PBE_w(j,i,m,istate) = contrib_grad_xa(m,istate) * aos_in_r_array(j,i) aos_dvx_alpha_PBE_w(j,i,m,istate) = contrib_grad_xa(m,istate) * aos_in_r_array(j,i)
aos_dvx_beta_PBE_w (j,i,m,istate) = contrib_grad_xb(m,istate) * aos_in_r_array(j,i) aos_dvx_beta_PBE_w (j,i,m,istate) = contrib_grad_xb(m,istate) * aos_in_r_array(j,i)
grad_aos_dvc_alpha_PBE_w (j,i,m,istate) = contrib_grad_ca(m,istate) * aos_grad_in_r_array(m,j,i) grad_aos_dvc_alpha_PBE_w (j,i,m,istate) = contrib_grad_ca(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i)
grad_aos_dvc_beta_PBE_w (j,i,m,istate) = contrib_grad_cb(m,istate) * aos_grad_in_r_array(m,j,i) grad_aos_dvc_beta_PBE_w (j,i,m,istate) = contrib_grad_cb(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i)
grad_aos_dvx_alpha_PBE_w (j,i,m,istate) = contrib_grad_xa(m,istate) * aos_grad_in_r_array(m,j,i) grad_aos_dvx_alpha_PBE_w (j,i,m,istate) = contrib_grad_xa(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i)
grad_aos_dvx_beta_PBE_w (j,i,m,istate) = contrib_grad_xb(m,istate) * aos_grad_in_r_array(m,j,i) grad_aos_dvx_beta_PBE_w (j,i,m,istate) = contrib_grad_xb(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i)
enddo enddo
enddo enddo
enddo enddo

185
src/dft_utils_one_e/pot_ao_pbe_new.irp.f Normal file
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@ -0,0 +1,185 @@
BEGIN_PROVIDER[double precision, aos_vc_alpha_PBE_w_new , (ao_num,n_points_final_grid,N_states)]
&BEGIN_PROVIDER[double precision, aos_vc_beta_PBE_w_new , (ao_num,n_points_final_grid,N_states)]
&BEGIN_PROVIDER[double precision, aos_vx_alpha_PBE_w_new , (ao_num,n_points_final_grid,N_states)]
&BEGIN_PROVIDER[double precision, aos_vx_beta_PBE_w_new , (ao_num,n_points_final_grid,N_states)]
&BEGIN_PROVIDER[double precision, aos_dvc_alpha_PBE_w_new , (ao_num,n_points_final_grid,N_states)]
&BEGIN_PROVIDER[double precision, aos_dvc_beta_PBE_w_new , (ao_num,n_points_final_grid,N_states)]
&BEGIN_PROVIDER[double precision, aos_dvx_alpha_PBE_w_new , (ao_num,n_points_final_grid,N_states)]
&BEGIN_PROVIDER[double precision, aos_dvx_beta_PBE_w_new , (ao_num,n_points_final_grid,N_states)]
&BEGIN_PROVIDER[double precision, grad_aos_dvc_alpha_PBE_w_new , (ao_num,n_points_final_grid,N_states)]
&BEGIN_PROVIDER[double precision, grad_aos_dvc_beta_PBE_w_new , (ao_num,n_points_final_grid,N_states)]
&BEGIN_PROVIDER[double precision, grad_aos_dvx_alpha_PBE_w_new , (ao_num,n_points_final_grid,N_states)]
&BEGIN_PROVIDER[double precision, grad_aos_dvx_beta_PBE_w_new , (ao_num,n_points_final_grid,N_states)]
implicit none
BEGIN_DOC
! aos_vxc_alpha_PBE_w_new(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,m
double precision :: r(3)
double precision :: mu,weight
double precision, allocatable :: ex(:), ec(:)
double precision, allocatable :: rho_a(:),rho_b(:),grad_rho_a(:,:),grad_rho_b(:,:),grad_rho_a_2(:),grad_rho_b_2(:),grad_rho_a_b(:)
double precision, allocatable :: contrib_grad_xa(:,:),contrib_grad_xb(:,:),contrib_grad_ca(:,:),contrib_grad_cb(:,:)
double precision, allocatable :: vc_rho_a(:), vc_rho_b(:), vx_rho_a(:), vx_rho_b(:)
double precision, allocatable :: vx_grad_rho_a_2(:), vx_grad_rho_b_2(:), vx_grad_rho_a_b(:), vc_grad_rho_a_2(:), vc_grad_rho_b_2(:), vc_grad_rho_a_b(:)
allocate(vc_rho_a(N_states), vc_rho_b(N_states), vx_rho_a(N_states), vx_rho_b(N_states))
allocate(vx_grad_rho_a_2(N_states), vx_grad_rho_b_2(N_states), vx_grad_rho_a_b(N_states), vc_grad_rho_a_2(N_states), vc_grad_rho_b_2(N_states), vc_grad_rho_a_b(N_states))
allocate(rho_a(N_states), rho_b(N_states),grad_rho_a(3,N_states),grad_rho_b(3,N_states))
allocate(grad_rho_a_2(N_states),grad_rho_b_2(N_states),grad_rho_a_b(N_states), ex(N_states), ec(N_states))
allocate(contrib_grad_xa(3,N_states),contrib_grad_xb(3,N_states),contrib_grad_ca(3,N_states),contrib_grad_cb(3,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)
rho_a(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
rho_b(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
grad_rho_a(1:3,istate) = one_e_dm_and_grad_alpha_in_r(1:3,i,istate)
grad_rho_b(1:3,istate) = one_e_dm_and_grad_beta_in_r(1:3,i,istate)
grad_rho_a_2 = 0.d0
grad_rho_b_2 = 0.d0
grad_rho_a_b = 0.d0
do m = 1, 3
grad_rho_a_2(istate) += grad_rho_a(m,istate) * grad_rho_a(m,istate)
grad_rho_b_2(istate) += grad_rho_b(m,istate) * grad_rho_b(m,istate)
grad_rho_a_b(istate) += grad_rho_a(m,istate) * grad_rho_b(m,istate)
enddo
! inputs
call GGA_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & ! outputs exchange
ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, & ! outputs correlation
ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b )
vx_rho_a(istate) *= weight
vc_rho_a(istate) *= weight
vx_rho_b(istate) *= weight
vc_rho_b(istate) *= weight
do m= 1,3
contrib_grad_ca(m,istate) = weight * (2.d0 * vc_grad_rho_a_2(istate) * grad_rho_a(m,istate) + vc_grad_rho_a_b(istate) * grad_rho_b(m,istate))
contrib_grad_xa(m,istate) = weight * (2.d0 * vx_grad_rho_a_2(istate) * grad_rho_a(m,istate) + vx_grad_rho_a_b(istate) * grad_rho_b(m,istate))
contrib_grad_cb(m,istate) = weight * (2.d0 * vc_grad_rho_b_2(istate) * grad_rho_b(m,istate) + vc_grad_rho_a_b(istate) * grad_rho_a(m,istate))
contrib_grad_xb(m,istate) = weight * (2.d0 * vx_grad_rho_b_2(istate) * grad_rho_b(m,istate) + vx_grad_rho_a_b(istate) * grad_rho_a(m,istate))
enddo
do j = 1, ao_num
aos_vc_alpha_PBE_w_new(j,i,istate) = vc_rho_a(istate) * aos_in_r_array(j,i)
aos_vc_beta_PBE_w_new (j,i,istate) = vc_rho_b(istate) * aos_in_r_array(j,i)
aos_vx_alpha_PBE_w_new(j,i,istate) = vx_rho_a(istate) * aos_in_r_array(j,i)
aos_vx_beta_PBE_w_new (j,i,istate) = vx_rho_b(istate) * aos_in_r_array(j,i)
enddo
do j = 1, ao_num
do m = 1,3
aos_dvc_alpha_PBE_w_new(j,i,istate) += contrib_grad_ca(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i)
aos_dvc_beta_PBE_w_new (j,i,istate) += contrib_grad_cb(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i)
aos_dvx_alpha_PBE_w_new(j,i,istate) += contrib_grad_xa(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i)
aos_dvx_beta_PBE_w_new (j,i,istate) += contrib_grad_xb(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i)
enddo
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, pot_scal_x_alpha_ao_PBE, (ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, pot_scal_c_alpha_ao_PBE, (ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, pot_scal_x_beta_ao_PBE, (ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, pot_scal_c_beta_ao_PBE, (ao_num,ao_num,N_states)]
implicit none
integer :: istate
pot_scal_c_alpha_ao_PBE = 0.d0
pot_scal_x_alpha_ao_PBE = 0.d0
pot_scal_c_beta_ao_PBE = 0.d0
pot_scal_x_beta_ao_PBE = 0.d0
double precision :: wall_1,wall_2
call wall_time(wall_1)
do istate = 1, N_states
! correlation alpha
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
aos_vc_alpha_PBE_w_new(1,1,istate),size(aos_vc_alpha_PBE_w_new,1), &
aos_in_r_array,size(aos_in_r_array,1),1.d0, &
pot_scal_c_alpha_ao_PBE(1,1,istate),size(pot_scal_c_alpha_ao_PBE,1))
! correlation beta
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
aos_vc_beta_PBE_w_new(1,1,istate),size(aos_vc_beta_PBE_w_new,1), &
aos_in_r_array,size(aos_in_r_array,1),1.d0, &
pot_scal_c_beta_ao_PBE(1,1,istate),size(pot_scal_c_beta_ao_PBE,1))
! exchange alpha
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
aos_vx_alpha_PBE_w_new(1,1,istate),size(aos_vx_alpha_PBE_w_new,1), &
aos_in_r_array,size(aos_in_r_array,1),1.d0, &
pot_scal_x_alpha_ao_PBE(1,1,istate),size(pot_scal_x_alpha_ao_PBE,1))
! exchange beta
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
aos_vx_beta_PBE_w_new(1,1,istate),size(aos_vx_beta_PBE_w_new,1), &
aos_in_r_array,size(aos_in_r_array,1),1.d0, &
pot_scal_x_beta_ao_PBE(1,1,istate), size(pot_scal_x_beta_ao_PBE,1))
enddo
call wall_time(wall_2)
END_PROVIDER
BEGIN_PROVIDER [double precision, pot_grad_x_alpha_ao_PBE,(ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, pot_grad_x_beta_ao_PBE,(ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, pot_grad_c_alpha_ao_PBE,(ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, pot_grad_c_beta_ao_PBE,(ao_num,ao_num,N_states)]
implicit none
BEGIN_DOC
! exchange/correlation alpha/beta pot_grads with the short range PBE functional on the AO basis
END_DOC
integer :: istate
double precision :: wall_1,wall_2
call wall_time(wall_1)
pot_grad_c_alpha_ao_PBE = 0.d0
pot_grad_x_alpha_ao_PBE = 0.d0
pot_grad_c_beta_ao_PBE = 0.d0
pot_grad_x_beta_ao_PBE = 0.d0
do istate = 1, N_states
! correlation alpha
call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, &
aos_dvc_alpha_PBE_w_new(1,1,istate),size(aos_dvc_alpha_PBE_w_new,1), &
aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, &
pot_grad_c_alpha_ao_PBE(1,1,istate),size(pot_grad_c_alpha_ao_PBE,1))
! correlation beta
call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, &
aos_dvc_beta_PBE_w_new(1,1,istate),size(aos_dvc_beta_PBE_w_new,1), &
aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, &
pot_grad_c_beta_ao_PBE(1,1,istate),size(pot_grad_c_beta_ao_PBE,1))
! exchange alpha
call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, &
aos_dvc_alpha_PBE_w_new(1,1,istate),size(aos_dvc_alpha_PBE_w_new,1), &
aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, &
pot_grad_x_alpha_ao_PBE(1,1,istate),size(pot_grad_x_alpha_ao_PBE,1))
! exchange beta
call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, &
aos_dvc_beta_PBE_w_new(1,1,istate),size(aos_dvc_beta_PBE_w_new,1), &
aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, &
pot_grad_x_beta_ao_PBE(1,1,istate),size(pot_grad_x_beta_ao_PBE,1))
enddo
call wall_time(wall_2)
END_PROVIDER
BEGIN_PROVIDER [double precision, potential_x_alpha_ao_PBE_new,(ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, potential_x_beta_ao_PBE_new,(ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, potential_c_alpha_ao_PBE_new,(ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, potential_c_beta_ao_PBE_new,(ao_num,ao_num,N_states)]
implicit none
integer :: i,j,istate
do istate = 1, n_states
do i = 1, ao_num
do j = 1, ao_num
potential_x_alpha_ao_PBE_new(j,i,istate) = pot_scal_x_alpha_ao_PBE(j,i,istate) + pot_grad_x_alpha_ao_PBE(j,i,istate) + pot_grad_x_alpha_ao_PBE(i,j,istate)
potential_c_alpha_ao_PBE_new(j,i,istate) = pot_scal_c_alpha_ao_PBE(j,i,istate) + pot_grad_c_alpha_ao_PBE(j,i,istate) + pot_grad_c_alpha_ao_PBE(i,j,istate)
potential_x_beta_ao_PBE_new(j,i,istate) = pot_scal_x_beta_ao_PBE(j,i,istate) + pot_grad_x_beta_ao_PBE(j,i,istate) + pot_grad_x_beta_ao_PBE(i,j,istate)
potential_c_beta_ao_PBE_new(j,i,istate) = pot_scal_c_beta_ao_PBE(j,i,istate) + pot_grad_c_beta_ao_PBE(j,i,istate) + pot_grad_c_beta_ao_PBE(i,j,istate)
enddo
enddo
enddo
END_PROVIDER

0
src/dft_utils_one_e/sr_pot_ao.irp.f → src/dft_utils_one_e/sr_pot_ao_pbe.irp.f
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4
src/dft_utils_one_e/utils.irp.f
View File

@ -68,7 +68,7 @@ subroutine GGA_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho
double precision :: mu_local double precision :: mu_local
mu_local = 1.d-9 mu_local = 1.d-9
do istate = 1, N_states do istate = 1, N_states
if(exchange_functional.EQ."short_range_PBE")then if(exchange_functional.EQ."PBE")then
call ex_pbe_sr(mu_local,rho_a(istate),rho_b(istate),grad_rho_a_2(istate),grad_rho_b_2(istate),grad_rho_a_b(istate),ex(istate),vx_rho_a(istate),vx_rho_b(istate),vx_grad_rho_a_2(istate),vx_grad_rho_b_2(istate),vx_grad_rho_a_b(istate)) call ex_pbe_sr(mu_local,rho_a(istate),rho_b(istate),grad_rho_a_2(istate),grad_rho_b_2(istate),grad_rho_a_b(istate),ex(istate),vx_rho_a(istate),vx_rho_b(istate),vx_grad_rho_a_2(istate),vx_grad_rho_b_2(istate),vx_grad_rho_a_b(istate))
else if(exchange_functional.EQ."None")then else if(exchange_functional.EQ."None")then
ex = 0.d0 ex = 0.d0
@ -84,7 +84,7 @@ subroutine GGA_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho
endif endif
double precision :: rhoc,rhoo,sigmacc,sigmaco,sigmaoo,vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo double precision :: rhoc,rhoo,sigmacc,sigmaco,sigmaoo,vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo
if(correlation_functional.EQ."short_range_PBE")then if(correlation_functional.EQ."PBE")then
! convertion from (alpha,beta) formalism to (closed, open) formalism ! convertion from (alpha,beta) formalism to (closed, open) formalism
call rho_ab_to_rho_oc(rho_a(istate),rho_b(istate),rhoo,rhoc) call rho_ab_to_rho_oc(rho_a(istate),rho_b(istate),rhoo,rhoc)
call grad_rho_ab_to_grad_rho_oc(grad_rho_a_2(istate),grad_rho_b_2(istate),grad_rho_a_b(istate),sigmaoo,sigmacc,sigmaco) call grad_rho_ab_to_grad_rho_oc(grad_rho_a_2(istate),grad_rho_b_2(istate),grad_rho_a_b(istate),sigmaoo,sigmacc,sigmaco)