mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-22 20:42:06 +02:00
236 lines
14 KiB
Fortran
236 lines
14 KiB
Fortran
BEGIN_PROVIDER[double precision, aos_sr_vc_alpha_LDA_w, (n_points_final_grid,ao_num,N_states)]
|
|
&BEGIN_PROVIDER[double precision, aos_sr_vc_beta_LDA_w, (n_points_final_grid,ao_num,N_states)]
|
|
&BEGIN_PROVIDER[double precision, aos_sr_vx_alpha_LDA_w, (n_points_final_grid,ao_num,N_states)]
|
|
&BEGIN_PROVIDER[double precision, aos_sr_vx_beta_LDA_w, (n_points_final_grid,ao_num,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(i,j,istate) = sr_vc_a * aos_in_r_array(j,i)*weight
|
|
aos_sr_vc_beta_LDA_w(i,j,istate) = sr_vc_b * aos_in_r_array(j,i)*weight
|
|
aos_sr_vx_alpha_LDA_w(i,j,istate) = sr_vx_a * aos_in_r_array(j,i)*weight
|
|
aos_sr_vx_beta_LDA_w(i,j,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.
|
|
call dgemm('N','N',ao_num,ao_num*N_states,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','N',ao_num,ao_num*N_states,n_points_final_grid,1.d0, &
|
|
aos_in_r_array,size(aos_in_r_array,1), &
|
|
aos_sr_vx_beta_LDA_w,size(aos_sr_vx_beta_LDA_w,1),0.d0,&
|
|
potential_sr_x_beta_ao_LDA,size(potential_sr_x_beta_ao_LDA,1))
|
|
|
|
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.
|
|
call dgemm('N','N',ao_num,ao_num*N_states,n_points_final_grid,1.d0, &
|
|
aos_in_r_array,size(aos_in_r_array,1), &
|
|
aos_sr_vc_alpha_LDA_w,size(aos_sr_vc_alpha_LDA_w,1),0.d0,&
|
|
potential_sr_c_alpha_ao_LDA,size(potential_sr_c_alpha_ao_LDA,1))
|
|
call dgemm('N','N',ao_num,ao_num*N_states,n_points_final_grid,1.d0, &
|
|
aos_in_r_array,size(aos_in_r_array,1), &
|
|
aos_sr_vc_beta_LDA_w,size(aos_sr_vc_beta_LDA_w,1),0.d0,&
|
|
potential_sr_c_beta_ao_LDA,size(potential_sr_c_beta_ao_LDA,1))
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER[double precision, aos_sr_vc_alpha_PBE_w , (ao_num,n_points_final_grid,N_states)] !(n_points_final_grid,ao_num,N_states)]
|
|
&BEGIN_PROVIDER[double precision, aos_sr_vc_beta_PBE_w , (ao_num,n_points_final_grid,N_states)]!(n_points_final_grid,ao_num,N_states)]
|
|
&BEGIN_PROVIDER[double precision, aos_sr_vx_alpha_PBE_w , (ao_num,n_points_final_grid,N_states)] !(n_points_final_grid,ao_num,N_states)]
|
|
&BEGIN_PROVIDER[double precision, aos_sr_vx_beta_PBE_w , (ao_num,n_points_final_grid,N_states)]!(n_points_final_grid,ao_num,N_states)]
|
|
&BEGIN_PROVIDER[double precision, aos_dsr_vc_alpha_PBE_w , (ao_num,n_points_final_grid,3,N_states)]
|
|
&BEGIN_PROVIDER[double precision, aos_dsr_vc_beta_PBE_w , (ao_num,n_points_final_grid,3,N_states)]
|
|
&BEGIN_PROVIDER[double precision, aos_dsr_vx_alpha_PBE_w , (ao_num,n_points_final_grid,3,N_states)]
|
|
&BEGIN_PROVIDER[double precision, aos_dsr_vx_beta_PBE_w , (ao_num,n_points_final_grid,3,N_states)]
|
|
&BEGIN_PROVIDER[double precision, grad_aos_dsr_vc_alpha_PBE_w , (ao_num,n_points_final_grid,3,N_states)]
|
|
&BEGIN_PROVIDER[double precision, grad_aos_dsr_vc_beta_PBE_w , (ao_num,n_points_final_grid,3,N_states)]
|
|
&BEGIN_PROVIDER[double precision, grad_aos_dsr_vx_alpha_PBE_w , (ao_num,n_points_final_grid,3,N_states)]
|
|
&BEGIN_PROVIDER[double precision, grad_aos_dsr_vx_beta_PBE_w , (ao_num,n_points_final_grid,3,N_states)]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! aos_vxc_alpha_PBE_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,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 :: sr_vc_rho_a(:), sr_vc_rho_b(:), sr_vx_rho_a(:), sr_vx_rho_b(:)
|
|
double precision, allocatable :: sr_vx_grad_rho_a_2(:), sr_vx_grad_rho_b_2(:), sr_vx_grad_rho_a_b(:), sr_vc_grad_rho_a_2(:), sr_vc_grad_rho_b_2(:), sr_vc_grad_rho_a_b(:)
|
|
allocate(sr_vc_rho_a(N_states), sr_vc_rho_b(N_states), sr_vx_rho_a(N_states), sr_vx_rho_b(N_states))
|
|
allocate(sr_vx_grad_rho_a_2(N_states), sr_vx_grad_rho_b_2(N_states), sr_vx_grad_rho_a_b(N_states), sr_vc_grad_rho_a_2(N_states), sr_vc_grad_rho_b_2(N_states), sr_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_sr_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & ! outputs exchange
|
|
ex,sr_vx_rho_a,sr_vx_rho_b,sr_vx_grad_rho_a_2,sr_vx_grad_rho_b_2,sr_vx_grad_rho_a_b, & ! outputs correlation
|
|
ec,sr_vc_rho_a,sr_vc_rho_b,sr_vc_grad_rho_a_2,sr_vc_grad_rho_b_2,sr_vc_grad_rho_a_b )
|
|
sr_vx_rho_a(istate) *= weight
|
|
sr_vc_rho_a(istate) *= weight
|
|
sr_vx_rho_b(istate) *= weight
|
|
sr_vc_rho_b(istate) *= weight
|
|
do m= 1,3
|
|
contrib_grad_ca(m,istate) = weight * (2.d0 * sr_vc_grad_rho_a_2(istate) * grad_rho_a(m,istate) + sr_vc_grad_rho_a_b(istate) * grad_rho_b(m,istate))
|
|
contrib_grad_xa(m,istate) = weight * (2.d0 * sr_vx_grad_rho_a_2(istate) * grad_rho_a(m,istate) + sr_vx_grad_rho_a_b(istate) * grad_rho_b(m,istate))
|
|
contrib_grad_cb(m,istate) = weight * (2.d0 * sr_vc_grad_rho_b_2(istate) * grad_rho_b(m,istate) + sr_vc_grad_rho_a_b(istate) * grad_rho_a(m,istate))
|
|
contrib_grad_xb(m,istate) = weight * (2.d0 * sr_vx_grad_rho_b_2(istate) * grad_rho_b(m,istate) + sr_vx_grad_rho_a_b(istate) * grad_rho_a(m,istate))
|
|
enddo
|
|
do j = 1, ao_num
|
|
aos_sr_vc_alpha_PBE_w(j,i,istate) = sr_vc_rho_a(istate) * aos_in_r_array(j,i)
|
|
aos_sr_vc_beta_PBE_w (j,i,istate) = sr_vc_rho_b(istate) * aos_in_r_array(j,i)
|
|
aos_sr_vx_alpha_PBE_w(j,i,istate) = sr_vx_rho_a(istate) * aos_in_r_array(j,i)
|
|
aos_sr_vx_beta_PBE_w (j,i,istate) = sr_vx_rho_b(istate) * aos_in_r_array(j,i)
|
|
do m = 1,3
|
|
aos_dsr_vc_alpha_PBE_w(j,i,m,istate) = contrib_grad_ca(m,istate) * aos_in_r_array(j,i)
|
|
aos_dsr_vc_beta_PBE_w (j,i,m,istate) = contrib_grad_cb(m,istate) * aos_in_r_array(j,i)
|
|
aos_dsr_vx_alpha_PBE_w(j,i,m,istate) = contrib_grad_xa(m,istate) * aos_in_r_array(j,i)
|
|
aos_dsr_vx_beta_PBE_w (j,i,m,istate) = contrib_grad_xb(m,istate) * aos_in_r_array(j,i)
|
|
|
|
grad_aos_dsr_vc_alpha_PBE_w (j,i,m,istate) = contrib_grad_ca(m,istate) * aos_grad_in_r_array(j,i,m)
|
|
grad_aos_dsr_vc_beta_PBE_w (j,i,m,istate) = contrib_grad_cb(m,istate) * aos_grad_in_r_array(j,i,m)
|
|
grad_aos_dsr_vx_alpha_PBE_w (j,i,m,istate) = contrib_grad_xa(m,istate) * aos_grad_in_r_array(j,i,m)
|
|
grad_aos_dsr_vx_beta_PBE_w (j,i,m,istate) = contrib_grad_xb(m,istate) * aos_grad_in_r_array(j,i,m)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
BEGIN_PROVIDER [double precision, potential_sr_x_alpha_ao_PBE,(ao_num,ao_num,N_states)]
|
|
&BEGIN_PROVIDER [double precision, potential_sr_x_beta_ao_PBE,(ao_num,ao_num,N_states)]
|
|
&BEGIN_PROVIDER [double precision, potential_sr_c_alpha_ao_PBE,(ao_num,ao_num,N_states)]
|
|
&BEGIN_PROVIDER [double precision, potential_sr_c_beta_ao_PBE,(ao_num,ao_num,N_states)]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis
|
|
END_DOC
|
|
integer :: istate, m
|
|
double precision :: wall_1,wall_2
|
|
potential_sr_c_alpha_ao_PBE = 0.d0
|
|
potential_sr_x_alpha_ao_PBE = 0.d0
|
|
potential_sr_c_beta_ao_PBE = 0.d0
|
|
potential_sr_x_beta_ao_PBE = 0.d0
|
|
do istate = 1, N_states
|
|
! correlation alpha
|
|
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
|
|
aos_sr_vc_alpha_PBE_w(1,1,istate),size(aos_sr_vc_alpha_PBE_w,1),&
|
|
aos_in_r_array,size(aos_in_r_array,1),1.d0, &
|
|
potential_sr_c_alpha_ao_PBE(1,1,istate),size(potential_sr_c_alpha_ao_PBE,1))
|
|
! correlation beta
|
|
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
|
|
aos_sr_vc_beta_PBE_w(1,1,istate),size(aos_sr_vc_beta_PBE_w,1),&
|
|
aos_in_r_array,size(aos_in_r_array,1),1.d0, &
|
|
potential_sr_c_beta_ao_PBE(1,1,istate),size(potential_sr_c_beta_ao_PBE,1))
|
|
! exchange alpha
|
|
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
|
|
aos_sr_vx_alpha_PBE_w(1,1,istate),size(aos_sr_vx_alpha_PBE_w,1),&
|
|
aos_in_r_array,size(aos_in_r_array,1),1.d0, &
|
|
potential_sr_x_alpha_ao_PBE(1,1,istate),size(potential_sr_x_alpha_ao_PBE,1))
|
|
! exchange beta
|
|
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
|
|
aos_sr_vx_beta_PBE_w(1,1,istate),size(aos_sr_vx_beta_PBE_w,1),&
|
|
aos_in_r_array,size(aos_in_r_array,1),1.d0, &
|
|
potential_sr_x_beta_ao_PBE(1,1,istate), size(potential_sr_x_beta_ao_PBE,1))
|
|
do m= 1,3
|
|
! correlation alpha
|
|
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
|
|
aos_dsr_vc_alpha_PBE_w(1,1,m,istate),size(aos_dsr_vc_alpha_PBE_w,1),&
|
|
aos_grad_in_r_array(1,1,m),size(aos_grad_in_r_array,1),1.d0,&
|
|
potential_sr_c_alpha_ao_PBE(1,1,istate),size(potential_sr_c_alpha_ao_PBE,1))
|
|
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
|
|
grad_aos_dsr_vc_alpha_PBE_w(1,1,m,istate),size(grad_aos_dsr_vc_alpha_PBE_w,1),&
|
|
aos_in_r_array,size(aos_in_r_array,1),1.d0, &
|
|
potential_sr_c_alpha_ao_PBE(1,1,istate),size(potential_sr_c_alpha_ao_PBE,1))
|
|
! correlation beta
|
|
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
|
|
aos_dsr_vc_beta_PBE_w(1,1,m,istate),size(aos_dsr_vc_beta_PBE_w,1),&
|
|
aos_grad_in_r_array(1,1,m),size(aos_grad_in_r_array,1),1.d0,&
|
|
potential_sr_c_beta_ao_PBE(1,1,istate),size(potential_sr_c_beta_ao_PBE,1))
|
|
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
|
|
grad_aos_dsr_vc_beta_PBE_w(1,1,m,istate),size(grad_aos_dsr_vc_beta_PBE_w,1),&
|
|
aos_in_r_array,size(aos_in_r_array,1),1.d0, &
|
|
potential_sr_c_beta_ao_PBE(1,1,istate),size(potential_sr_c_beta_ao_PBE,1))
|
|
! exchange alpha
|
|
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
|
|
aos_dsr_vx_alpha_PBE_w(1,1,m,istate),size(aos_dsr_vx_alpha_PBE_w,1),&
|
|
aos_grad_in_r_array(1,1,m),size(aos_grad_in_r_array,1),1.d0,&
|
|
potential_sr_x_alpha_ao_PBE(1,1,istate),size(potential_sr_x_alpha_ao_PBE,1))
|
|
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
|
|
grad_aos_dsr_vx_alpha_PBE_w(1,1,m,istate),size(grad_aos_dsr_vx_alpha_PBE_w,1),&
|
|
aos_in_r_array,size(aos_in_r_array,1),1.d0, &
|
|
potential_sr_x_alpha_ao_PBE(1,1,istate),size(potential_sr_x_alpha_ao_PBE,1))
|
|
! exchange beta
|
|
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
|
|
aos_dsr_vx_beta_PBE_w(1,1,m,istate),size(aos_dsr_vx_beta_PBE_w,1),&
|
|
aos_grad_in_r_array(1,1,m),size(aos_grad_in_r_array,1),1.d0,&
|
|
potential_sr_x_beta_ao_PBE(1,1,istate),size(potential_sr_x_beta_ao_PBE,1))
|
|
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
|
|
grad_aos_dsr_vx_beta_PBE_w(1,1,m,istate),size(grad_aos_dsr_vx_beta_PBE_w,1),&
|
|
aos_in_r_array,size(aos_in_r_array,1),1.d0, &
|
|
potential_sr_x_beta_ao_PBE(1,1,istate),size(potential_sr_x_beta_ao_PBE,1))
|
|
enddo
|
|
enddo
|
|
|
|
END_PROVIDER
|