diff --git a/src/dft_utils_one_e/pot_ao_lda.irp.f b/src/dft_utils_one_e/pot_ao_lda.irp.f new file mode 100644 index 00000000..d6fe747c --- /dev/null +++ b/src/dft_utils_one_e/pot_ao_lda.irp.f @@ -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 + diff --git a/src/dft_utils_one_e/sr_pot_ao_lda.irp.f b/src/dft_utils_one_e/sr_pot_ao_lda.irp.f new file mode 100644 index 00000000..1dbc90e7 --- /dev/null +++ b/src/dft_utils_one_e/sr_pot_ao_lda.irp.f @@ -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 + diff --git a/src/dft_utils_one_e/sr_pot_ao_lda_smashed.irp.f b/src/dft_utils_one_e/sr_pot_ao_lda_smashed.irp.f index cbb3424b..1c74d66b 100644 --- a/src/dft_utils_one_e/sr_pot_ao_lda_smashed.irp.f +++ b/src/dft_utils_one_e/sr_pot_ao_lda_smashed.irp.f @@ -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