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fixed the vxc smashed for pbe sr and normal
This commit is contained in:
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parent
f618ae125a
commit
598cae71cf
@ -12,13 +12,8 @@
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potential_x_alpha_ao = potential_sr_x_alpha_ao_LDA
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potential_x_alpha_ao = potential_sr_x_alpha_ao_LDA
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potential_x_beta_ao = potential_sr_x_beta_ao_LDA
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potential_x_beta_ao = potential_sr_x_beta_ao_LDA
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else if(exchange_functional.EQ."short_range_PBE")then
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else if(exchange_functional.EQ."short_range_PBE")then
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!!!!!!!!!!!!!!!!!!!!!!!!!! WARNING
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potential_x_alpha_ao = potential_sr_x_alpha_ao_PBE
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! potential_x_alpha_ao = potential_sr_x_alpha_ao_PBE
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potential_x_beta_ao = potential_sr_x_beta_ao_PBE
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! potential_x_beta_ao = potential_sr_x_beta_ao_PBE
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!!!!
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potential_x_alpha_ao = potential_sr_x_alpha_ao_PBE_new
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potential_x_beta_ao = potential_sr_x_beta_ao_PBE_new
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else if(trim(exchange_functional)=="LDA")then
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else if(trim(exchange_functional)=="LDA")then
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potential_x_alpha_ao = potential_x_alpha_ao_LDA
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potential_x_alpha_ao = potential_x_alpha_ao_LDA
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potential_x_beta_ao = potential_x_beta_ao_LDA
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potential_x_beta_ao = potential_x_beta_ao_LDA
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@ -44,12 +39,8 @@
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potential_c_alpha_ao = potential_c_alpha_ao_LDA
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potential_c_alpha_ao = potential_c_alpha_ao_LDA
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potential_c_beta_ao = potential_c_beta_ao_LDA
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potential_c_beta_ao = potential_c_beta_ao_LDA
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else if(correlation_functional.EQ."short_range_PBE")then
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else if(correlation_functional.EQ."short_range_PBE")then
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!!!!!!!!!!!!!!!!!!!!!!!!!! WARNING
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potential_c_alpha_ao = potential_sr_c_alpha_ao_PBE
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! potential_c_alpha_ao = potential_sr_c_alpha_ao_PBE
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potential_c_beta_ao = potential_sr_c_beta_ao_PBE
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! potential_c_beta_ao = potential_sr_c_beta_ao_PBE
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!
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potential_c_alpha_ao = potential_sr_c_alpha_ao_PBE_new
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potential_c_beta_ao = potential_sr_c_beta_ao_PBE_new
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else if(correlation_functional.EQ."PBE")then
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else if(correlation_functional.EQ."PBE")then
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potential_c_alpha_ao = potential_c_alpha_ao_PBE
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potential_c_alpha_ao = potential_c_alpha_ao_PBE
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potential_c_beta_ao = potential_c_beta_ao_PBE
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potential_c_beta_ao = potential_c_beta_ao_PBE
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@ -201,6 +192,15 @@ END_PROVIDER
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else if(exchange_functional.EQ."None")then
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else if(exchange_functional.EQ."None")then
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potential_xc_alpha_ao = 0.d0
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potential_xc_alpha_ao = 0.d0
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potential_xc_beta_ao = 0.d0
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potential_xc_beta_ao = 0.d0
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else if(trim(exchange_functional)=="short_range_PBE")then
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potential_xc_alpha_ao = potential_sr_xc_alpha_ao_PBE
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potential_xc_beta_ao = potential_sr_xc_beta_ao_PBE
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else if(trim(exchange_functional)=="PBE")then
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potential_xc_alpha_ao = potential_xc_alpha_ao_PBE
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potential_xc_beta_ao = potential_xc_beta_ao_PBE
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else if(exchange_functional.EQ."None")then
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potential_xc_alpha_ao = 0.d0
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potential_xc_beta_ao = 0.d0
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else
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else
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print*, 'Exchange functional required does not exist ...'
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print*, 'Exchange functional required does not exist ...'
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print*,'exchange_functional',exchange_functional
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print*,'exchange_functional',exchange_functional
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147
src/dft_utils_one_e/pot_ao_pbe_smashed.irp.f
Normal file
147
src/dft_utils_one_e/pot_ao_pbe_smashed.irp.f
Normal file
@ -0,0 +1,147 @@
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BEGIN_PROVIDER[double precision, aos_vxc_alpha_PBE_w , (ao_num,n_points_final_grid,N_states)]
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&BEGIN_PROVIDER[double precision, aos_vxc_beta_PBE_w , (ao_num,n_points_final_grid,N_states)]
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&BEGIN_PROVIDER[double precision, aos_dvxc_alpha_PBE_w , (ao_num,n_points_final_grid,N_states)]
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&BEGIN_PROVIDER[double precision, aos_dvxc_beta_PBE_w , (ao_num,n_points_final_grid,N_states)]
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implicit none
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BEGIN_DOC
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! aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
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END_DOC
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integer :: istate,i,j,m
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double precision :: r(3)
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double precision :: mu,weight
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double precision, allocatable :: ex(:), ec(:)
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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(:)
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double precision, allocatable :: contrib_grad_xa(:,:),contrib_grad_xb(:,:),contrib_grad_ca(:,:),contrib_grad_cb(:,:)
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double precision, allocatable :: vc_rho_a(:), vc_rho_b(:), vx_rho_a(:), vx_rho_b(:)
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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(:)
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allocate(vc_rho_a(N_states), vc_rho_b(N_states), vx_rho_a(N_states), vx_rho_b(N_states))
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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))
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allocate(rho_a(N_states), rho_b(N_states),grad_rho_a(3,N_states),grad_rho_b(3,N_states))
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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))
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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))
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aos_dvxc_alpha_PBE_w = 0.d0
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aos_dvxc_beta_PBE_w = 0.d0
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do istate = 1, N_states
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do i = 1, n_points_final_grid
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r(1) = final_grid_points(1,i)
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r(2) = final_grid_points(2,i)
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r(3) = final_grid_points(3,i)
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weight = final_weight_at_r_vector(i)
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rho_a(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
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rho_b(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
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grad_rho_a(1:3,istate) = one_e_dm_and_grad_alpha_in_r(1:3,i,istate)
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grad_rho_b(1:3,istate) = one_e_dm_and_grad_beta_in_r(1:3,i,istate)
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grad_rho_a_2 = 0.d0
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grad_rho_b_2 = 0.d0
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grad_rho_a_b = 0.d0
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do m = 1, 3
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grad_rho_a_2(istate) += grad_rho_a(m,istate) * grad_rho_a(m,istate)
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grad_rho_b_2(istate) += grad_rho_b(m,istate) * grad_rho_b(m,istate)
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grad_rho_a_b(istate) += grad_rho_a(m,istate) * grad_rho_b(m,istate)
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enddo
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! inputs
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call GGA_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & ! outputs exchange
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ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, & ! outputs correlation
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ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b )
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vx_rho_a(istate) *= weight
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vc_rho_a(istate) *= weight
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vx_rho_b(istate) *= weight
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vc_rho_b(istate) *= weight
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do m= 1,3
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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))
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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))
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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))
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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))
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enddo
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do j = 1, ao_num
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aos_vxc_alpha_PBE_w(j,i,istate) = ( vc_rho_a(istate) + vx_rho_a(istate) ) * aos_in_r_array(j,i)
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aos_vxc_beta_PBE_w (j,i,istate) = ( vc_rho_b(istate) + vx_rho_b(istate) ) * aos_in_r_array(j,i)
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enddo
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do j = 1, ao_num
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do m = 1,3
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aos_dvxc_alpha_PBE_w(j,i,istate) += ( contrib_grad_ca(m,istate) + contrib_grad_xa(m,istate) ) * aos_grad_in_r_array_transp_xyz(m,j,i)
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aos_dvxc_beta_PBE_w (j,i,istate) += ( contrib_grad_cb(m,istate) + contrib_grad_xb(m,istate) ) * aos_grad_in_r_array_transp_xyz(m,j,i)
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enddo
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, pot_scal_xc_alpha_ao_PBE, (ao_num,ao_num,N_states)]
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&BEGIN_PROVIDER [double precision, pot_scal_xc_beta_ao_PBE, (ao_num,ao_num,N_states)]
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implicit none
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integer :: istate
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BEGIN_DOC
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! intermediate quantity for the calculation of the vxc potentials for the GGA functionals related to the scalar part of the potential
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END_DOC
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pot_scal_xc_alpha_ao_PBE = 0.d0
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pot_scal_xc_beta_ao_PBE = 0.d0
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double precision :: wall_1,wall_2
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call wall_time(wall_1)
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do istate = 1, N_states
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! exchange - correlation alpha
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call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
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aos_vxc_alpha_PBE_w(1,1,istate),size(aos_vxc_alpha_PBE_w,1), &
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aos_in_r_array,size(aos_in_r_array,1),1.d0, &
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pot_scal_xc_alpha_ao_PBE(1,1,istate),size(pot_scal_xc_alpha_ao_PBE,1))
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! exchange - correlation beta
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call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
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aos_vxc_beta_PBE_w(1,1,istate),size(aos_vxc_beta_PBE_w,1), &
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aos_in_r_array,size(aos_in_r_array,1),1.d0, &
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pot_scal_xc_beta_ao_PBE(1,1,istate),size(pot_scal_xc_beta_ao_PBE,1))
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enddo
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call wall_time(wall_2)
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END_PROVIDER
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BEGIN_PROVIDER [double precision, pot_grad_xc_alpha_ao_PBE,(ao_num,ao_num,N_states)]
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&BEGIN_PROVIDER [double precision, pot_grad_xc_beta_ao_PBE,(ao_num,ao_num,N_states)]
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implicit none
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BEGIN_DOC
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! intermediate quantity for the calculation of the vxc potentials for the GGA functionals related to the gradienst of the density and orbitals
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END_DOC
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integer :: istate
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double precision :: wall_1,wall_2
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call wall_time(wall_1)
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pot_grad_xc_alpha_ao_PBE = 0.d0
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pot_grad_xc_beta_ao_PBE = 0.d0
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do istate = 1, N_states
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! correlation alpha
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call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, &
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aos_dvxc_alpha_PBE_w(1,1,istate),size(aos_dvxc_alpha_PBE_w,1), &
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aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, &
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pot_grad_xc_alpha_ao_PBE(1,1,istate),size(pot_grad_xc_alpha_ao_PBE,1))
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! correlation beta
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call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, &
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aos_dvxc_beta_PBE_w(1,1,istate),size(aos_dvxc_beta_PBE_w,1), &
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aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, &
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pot_grad_xc_beta_ao_PBE(1,1,istate),size(pot_grad_xc_beta_ao_PBE,1))
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enddo
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call wall_time(wall_2)
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END_PROVIDER
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BEGIN_PROVIDER [double precision, potential_xc_alpha_ao_PBE,(ao_num,ao_num,N_states)]
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&BEGIN_PROVIDER [double precision, potential_xc_beta_ao_PBE,(ao_num,ao_num,N_states)]
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implicit none
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BEGIN_DOC
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! exchange / correlation potential for alpha / beta electrons with the Perdew-Burke-Ernzerhof GGA functional
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END_DOC
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integer :: i,j,istate
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do istate = 1, n_states
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do i = 1, ao_num
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do j = 1, ao_num
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potential_xc_alpha_ao_PBE(j,i,istate) = pot_scal_xc_alpha_ao_PBE(j,i,istate) + pot_grad_xc_alpha_ao_PBE(j,i,istate) + pot_grad_xc_alpha_ao_PBE(i,j,istate)
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potential_xc_beta_ao_PBE(j,i,istate) = pot_scal_xc_beta_ao_PBE(j,i,istate) + pot_grad_xc_beta_ao_PBE(j,i,istate) + pot_grad_xc_beta_ao_PBE(i,j,istate)
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enddo
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enddo
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enddo
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END_PROVIDER
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@ -1,14 +1,14 @@
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BEGIN_PROVIDER[double precision, aos_sr_vc_alpha_PBE_new_w , (ao_num,n_points_final_grid,N_states)]
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BEGIN_PROVIDER[double precision, aos_sr_vc_alpha_PBE_w , (ao_num,n_points_final_grid,N_states)]
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&BEGIN_PROVIDER[double precision, aos_sr_vc_beta_PBE_new_w , (ao_num,n_points_final_grid,N_states)]
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&BEGIN_PROVIDER[double precision, aos_sr_vc_beta_PBE_w , (ao_num,n_points_final_grid,N_states)]
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&BEGIN_PROVIDER[double precision, aos_sr_vx_alpha_PBE_new_w , (ao_num,n_points_final_grid,N_states)]
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&BEGIN_PROVIDER[double precision, aos_sr_vx_alpha_PBE_w , (ao_num,n_points_final_grid,N_states)]
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&BEGIN_PROVIDER[double precision, aos_sr_vx_beta_PBE_new_w , (ao_num,n_points_final_grid,N_states)]
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&BEGIN_PROVIDER[double precision, aos_sr_vx_beta_PBE_w , (ao_num,n_points_final_grid,N_states)]
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&BEGIN_PROVIDER[double precision, aos_dsr_vc_alpha_PBE_new_w , (ao_num,n_points_final_grid,N_states)]
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&BEGIN_PROVIDER[double precision, aos_dsr_vc_alpha_PBE_w , (ao_num,n_points_final_grid,N_states)]
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&BEGIN_PROVIDER[double precision, aos_dsr_vc_beta_PBE_new_w , (ao_num,n_points_final_grid,N_states)]
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&BEGIN_PROVIDER[double precision, aos_dsr_vc_beta_PBE_w , (ao_num,n_points_final_grid,N_states)]
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&BEGIN_PROVIDER[double precision, aos_dsr_vx_alpha_PBE_new_w , (ao_num,n_points_final_grid,N_states)]
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&BEGIN_PROVIDER[double precision, aos_dsr_vx_alpha_PBE_w , (ao_num,n_points_final_grid,N_states)]
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&BEGIN_PROVIDER[double precision, aos_dsr_vx_beta_PBE_new_w , (ao_num,n_points_final_grid,N_states)]
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&BEGIN_PROVIDER[double precision, aos_dsr_vx_beta_PBE_w , (ao_num,n_points_final_grid,N_states)]
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implicit none
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implicit none
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BEGIN_DOC
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BEGIN_DOC
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! aos_sr_vxc_alpha_PBE_new_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
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! aos_sr_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
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END_DOC
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END_DOC
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integer :: istate,i,j,m
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integer :: istate,i,j,m
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double precision :: r(3)
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double precision :: r(3)
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@ -25,10 +25,10 @@
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allocate(rho_a(N_states), rho_b(N_states),grad_rho_a(3,N_states),grad_rho_b(3,N_states))
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allocate(rho_a(N_states), rho_b(N_states),grad_rho_a(3,N_states),grad_rho_b(3,N_states))
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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))
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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))
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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))
|
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))
|
||||||
aos_dsr_vc_alpha_PBE_new_w= 0.d0
|
aos_dsr_vc_alpha_PBE_w= 0.d0
|
||||||
aos_dsr_vc_beta_PBE_new_w = 0.d0
|
aos_dsr_vc_beta_PBE_w = 0.d0
|
||||||
aos_dsr_vx_alpha_PBE_new_w= 0.d0
|
aos_dsr_vx_alpha_PBE_w= 0.d0
|
||||||
aos_dsr_vx_beta_PBE_new_w = 0.d0
|
aos_dsr_vx_beta_PBE_w = 0.d0
|
||||||
do istate = 1, N_states
|
do istate = 1, N_states
|
||||||
do i = 1, n_points_final_grid
|
do i = 1, n_points_final_grid
|
||||||
r(1) = final_grid_points(1,i)
|
r(1) = final_grid_points(1,i)
|
||||||
@ -63,17 +63,17 @@
|
|||||||
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))
|
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
|
enddo
|
||||||
do j = 1, ao_num
|
do j = 1, ao_num
|
||||||
aos_sr_vc_alpha_PBE_new_w(j,i,istate) = vc_rho_a(istate) * aos_in_r_array(j,i)
|
aos_sr_vc_alpha_PBE_w(j,i,istate) = vc_rho_a(istate) * aos_in_r_array(j,i)
|
||||||
aos_sr_vc_beta_PBE_new_w (j,i,istate) = vc_rho_b(istate) * aos_in_r_array(j,i)
|
aos_sr_vc_beta_PBE_w (j,i,istate) = vc_rho_b(istate) * aos_in_r_array(j,i)
|
||||||
aos_sr_vx_alpha_PBE_new_w(j,i,istate) = vx_rho_a(istate) * aos_in_r_array(j,i)
|
aos_sr_vx_alpha_PBE_w(j,i,istate) = vx_rho_a(istate) * aos_in_r_array(j,i)
|
||||||
aos_sr_vx_beta_PBE_new_w (j,i,istate) = vx_rho_b(istate) * aos_in_r_array(j,i)
|
aos_sr_vx_beta_PBE_w (j,i,istate) = vx_rho_b(istate) * aos_in_r_array(j,i)
|
||||||
enddo
|
enddo
|
||||||
do j = 1, ao_num
|
do j = 1, ao_num
|
||||||
do m = 1,3
|
do m = 1,3
|
||||||
aos_dsr_vc_alpha_PBE_new_w(j,i,istate) += contrib_grad_ca(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i)
|
aos_dsr_vc_alpha_PBE_w(j,i,istate) += contrib_grad_ca(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i)
|
||||||
aos_dsr_vc_beta_PBE_new_w (j,i,istate) += contrib_grad_cb(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i)
|
aos_dsr_vc_beta_PBE_w (j,i,istate) += contrib_grad_cb(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i)
|
||||||
aos_dsr_vx_alpha_PBE_new_w(j,i,istate) += contrib_grad_xa(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i)
|
aos_dsr_vx_alpha_PBE_w(j,i,istate) += contrib_grad_xa(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i)
|
||||||
aos_dsr_vx_beta_PBE_new_w (j,i,istate) += contrib_grad_xb(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i)
|
aos_dsr_vx_beta_PBE_w (j,i,istate) += contrib_grad_xb(m,istate) * aos_grad_in_r_array_transp_xyz(m,j,i)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
@ -82,42 +82,42 @@
|
|||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [double precision, pot_sr_scal_x_alpha_ao_PBE_new, (ao_num,ao_num,N_states)]
|
BEGIN_PROVIDER [double precision, pot_sr_scal_x_alpha_ao_PBE, (ao_num,ao_num,N_states)]
|
||||||
&BEGIN_PROVIDER [double precision, pot_sr_scal_c_alpha_ao_PBE_new, (ao_num,ao_num,N_states)]
|
&BEGIN_PROVIDER [double precision, pot_sr_scal_c_alpha_ao_PBE, (ao_num,ao_num,N_states)]
|
||||||
&BEGIN_PROVIDER [double precision, pot_sr_scal_x_beta_ao_PBE_new, (ao_num,ao_num,N_states)]
|
&BEGIN_PROVIDER [double precision, pot_sr_scal_x_beta_ao_PBE, (ao_num,ao_num,N_states)]
|
||||||
&BEGIN_PROVIDER [double precision, pot_sr_scal_c_beta_ao_PBE_new, (ao_num,ao_num,N_states)]
|
&BEGIN_PROVIDER [double precision, pot_sr_scal_c_beta_ao_PBE, (ao_num,ao_num,N_states)]
|
||||||
implicit none
|
implicit none
|
||||||
integer :: istate
|
integer :: istate
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! intermediate quantity for the calculation of the vxc potentials for the GGA functionals related to the scalar part of the potential
|
! intermediate quantity for the calculation of the vxc potentials for the GGA functionals related to the scalar part of the potential
|
||||||
END_DOC
|
END_DOC
|
||||||
pot_sr_scal_c_alpha_ao_PBE_new = 0.d0
|
pot_sr_scal_c_alpha_ao_PBE = 0.d0
|
||||||
pot_sr_scal_x_alpha_ao_PBE_new = 0.d0
|
pot_sr_scal_x_alpha_ao_PBE = 0.d0
|
||||||
pot_sr_scal_c_beta_ao_PBE_new = 0.d0
|
pot_sr_scal_c_beta_ao_PBE = 0.d0
|
||||||
pot_sr_scal_x_beta_ao_PBE_new = 0.d0
|
pot_sr_scal_x_beta_ao_PBE = 0.d0
|
||||||
double precision :: wall_1,wall_2
|
double precision :: wall_1,wall_2
|
||||||
call wall_time(wall_1)
|
call wall_time(wall_1)
|
||||||
do istate = 1, N_states
|
do istate = 1, N_states
|
||||||
! correlation alpha
|
! correlation alpha
|
||||||
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
|
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
|
||||||
aos_sr_vc_alpha_PBE_new_w(1,1,istate),size(aos_sr_vc_alpha_PBE_new_w,1), &
|
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, &
|
aos_in_r_array,size(aos_in_r_array,1),1.d0, &
|
||||||
pot_sr_scal_c_alpha_ao_PBE_new(1,1,istate),size(pot_sr_scal_c_alpha_ao_PBE_new,1))
|
pot_sr_scal_c_alpha_ao_PBE(1,1,istate),size(pot_sr_scal_c_alpha_ao_PBE,1))
|
||||||
! correlation beta
|
! correlation beta
|
||||||
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
|
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
|
||||||
aos_sr_vc_beta_PBE_new_w(1,1,istate),size(aos_sr_vc_beta_PBE_new_w,1), &
|
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, &
|
aos_in_r_array,size(aos_in_r_array,1),1.d0, &
|
||||||
pot_sr_scal_c_beta_ao_PBE_new(1,1,istate),size(pot_sr_scal_c_beta_ao_PBE_new,1))
|
pot_sr_scal_c_beta_ao_PBE(1,1,istate),size(pot_sr_scal_c_beta_ao_PBE,1))
|
||||||
! exchange alpha
|
! exchange alpha
|
||||||
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
|
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
|
||||||
aos_sr_vx_alpha_PBE_new_w(1,1,istate),size(aos_sr_vx_alpha_PBE_new_w,1), &
|
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, &
|
aos_in_r_array,size(aos_in_r_array,1),1.d0, &
|
||||||
pot_sr_scal_x_alpha_ao_PBE_new(1,1,istate),size(pot_sr_scal_x_alpha_ao_PBE_new,1))
|
pot_sr_scal_x_alpha_ao_PBE(1,1,istate),size(pot_sr_scal_x_alpha_ao_PBE,1))
|
||||||
! exchange beta
|
! exchange beta
|
||||||
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
|
call dgemm('N','T',ao_num,ao_num,n_points_final_grid,1.d0, &
|
||||||
aos_sr_vx_beta_PBE_new_w(1,1,istate),size(aos_sr_vx_beta_PBE_new_w,1), &
|
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, &
|
aos_in_r_array,size(aos_in_r_array,1),1.d0, &
|
||||||
pot_sr_scal_x_beta_ao_PBE_new(1,1,istate), size(pot_sr_scal_x_beta_ao_PBE_new,1))
|
pot_sr_scal_x_beta_ao_PBE(1,1,istate), size(pot_sr_scal_x_beta_ao_PBE,1))
|
||||||
|
|
||||||
enddo
|
enddo
|
||||||
call wall_time(wall_2)
|
call wall_time(wall_2)
|
||||||
@ -125,10 +125,10 @@
|
|||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [double precision, pot_sr_grad_x_alpha_ao_PBE_new,(ao_num,ao_num,N_states)]
|
BEGIN_PROVIDER [double precision, pot_sr_grad_x_alpha_ao_PBE,(ao_num,ao_num,N_states)]
|
||||||
&BEGIN_PROVIDER [double precision, pot_sr_grad_x_beta_ao_PBE_new,(ao_num,ao_num,N_states)]
|
&BEGIN_PROVIDER [double precision, pot_sr_grad_x_beta_ao_PBE,(ao_num,ao_num,N_states)]
|
||||||
&BEGIN_PROVIDER [double precision, pot_sr_grad_c_alpha_ao_PBE_new,(ao_num,ao_num,N_states)]
|
&BEGIN_PROVIDER [double precision, pot_sr_grad_c_alpha_ao_PBE,(ao_num,ao_num,N_states)]
|
||||||
&BEGIN_PROVIDER [double precision, pot_sr_grad_c_beta_ao_PBE_new,(ao_num,ao_num,N_states)]
|
&BEGIN_PROVIDER [double precision, pot_sr_grad_c_beta_ao_PBE,(ao_num,ao_num,N_states)]
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! intermediate quantity for the calculation of the vxc potentials for the GGA functionals related to the gradienst of the density and orbitals
|
! intermediate quantity for the calculation of the vxc potentials for the GGA functionals related to the gradienst of the density and orbitals
|
||||||
@ -136,41 +136,41 @@ END_PROVIDER
|
|||||||
integer :: istate
|
integer :: istate
|
||||||
double precision :: wall_1,wall_2
|
double precision :: wall_1,wall_2
|
||||||
call wall_time(wall_1)
|
call wall_time(wall_1)
|
||||||
pot_sr_grad_c_alpha_ao_PBE_new = 0.d0
|
pot_sr_grad_c_alpha_ao_PBE = 0.d0
|
||||||
pot_sr_grad_x_alpha_ao_PBE_new = 0.d0
|
pot_sr_grad_x_alpha_ao_PBE = 0.d0
|
||||||
pot_sr_grad_c_beta_ao_PBE_new = 0.d0
|
pot_sr_grad_c_beta_ao_PBE = 0.d0
|
||||||
pot_sr_grad_x_beta_ao_PBE_new = 0.d0
|
pot_sr_grad_x_beta_ao_PBE = 0.d0
|
||||||
do istate = 1, N_states
|
do istate = 1, N_states
|
||||||
! correlation alpha
|
! correlation alpha
|
||||||
call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, &
|
call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, &
|
||||||
aos_dsr_vc_alpha_PBE_new_w(1,1,istate),size(aos_dsr_vc_alpha_PBE_new_w,1), &
|
aos_dsr_vc_alpha_PBE_w(1,1,istate),size(aos_dsr_vc_alpha_PBE_w,1), &
|
||||||
aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, &
|
aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, &
|
||||||
pot_sr_grad_c_alpha_ao_PBE_new(1,1,istate),size(pot_sr_grad_c_alpha_ao_PBE_new,1))
|
pot_sr_grad_c_alpha_ao_PBE(1,1,istate),size(pot_sr_grad_c_alpha_ao_PBE,1))
|
||||||
! correlation beta
|
! correlation beta
|
||||||
call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, &
|
call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, &
|
||||||
aos_dsr_vc_beta_PBE_new_w(1,1,istate),size(aos_dsr_vc_beta_PBE_new_w,1), &
|
aos_dsr_vc_beta_PBE_w(1,1,istate),size(aos_dsr_vc_beta_PBE_w,1), &
|
||||||
aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, &
|
aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, &
|
||||||
pot_sr_grad_c_beta_ao_PBE_new(1,1,istate),size(pot_sr_grad_c_beta_ao_PBE_new,1))
|
pot_sr_grad_c_beta_ao_PBE(1,1,istate),size(pot_sr_grad_c_beta_ao_PBE,1))
|
||||||
! exchange alpha
|
! exchange alpha
|
||||||
call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, &
|
call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, &
|
||||||
aos_dsr_vx_alpha_PBE_new_w(1,1,istate),size(aos_dsr_vx_alpha_PBE_new_w,1), &
|
aos_dsr_vx_alpha_PBE_w(1,1,istate),size(aos_dsr_vx_alpha_PBE_w,1), &
|
||||||
aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, &
|
aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, &
|
||||||
pot_sr_grad_x_alpha_ao_PBE_new(1,1,istate),size(pot_sr_grad_x_alpha_ao_PBE_new,1))
|
pot_sr_grad_x_alpha_ao_PBE(1,1,istate),size(pot_sr_grad_x_alpha_ao_PBE,1))
|
||||||
! exchange beta
|
! exchange beta
|
||||||
call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, &
|
call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, &
|
||||||
aos_dsr_vx_beta_PBE_new_w(1,1,istate),size(aos_dsr_vx_beta_PBE_new_w,1), &
|
aos_dsr_vx_beta_PBE_w(1,1,istate),size(aos_dsr_vx_beta_PBE_w,1), &
|
||||||
aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, &
|
aos_in_r_array_transp,size(aos_in_r_array_transp,1),1.d0, &
|
||||||
pot_sr_grad_x_beta_ao_PBE_new(1,1,istate),size(pot_sr_grad_x_beta_ao_PBE_new,1))
|
pot_sr_grad_x_beta_ao_PBE(1,1,istate),size(pot_sr_grad_x_beta_ao_PBE,1))
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
call wall_time(wall_2)
|
call wall_time(wall_2)
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
BEGIN_PROVIDER [double precision, potential_sr_x_alpha_ao_PBE_new,(ao_num,ao_num,N_states)]
|
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_new,(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_new,(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_new,(ao_num,ao_num,N_states)]
|
&BEGIN_PROVIDER [double precision, potential_sr_c_beta_ao_PBE,(ao_num,ao_num,N_states)]
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! exchange / correlation potential for alpha / beta electrons with the Perdew-Burke-Ernzerhof GGA functional
|
! exchange / correlation potential for alpha / beta electrons with the Perdew-Burke-Ernzerhof GGA functional
|
||||||
@ -179,11 +179,11 @@ END_PROVIDER
|
|||||||
do istate = 1, n_states
|
do istate = 1, n_states
|
||||||
do i = 1, ao_num
|
do i = 1, ao_num
|
||||||
do j = 1, ao_num
|
do j = 1, ao_num
|
||||||
potential_sr_x_alpha_ao_PBE_new(j,i,istate) = pot_sr_scal_x_alpha_ao_PBE_new(j,i,istate) + pot_sr_grad_x_alpha_ao_PBE_new(j,i,istate) + pot_sr_grad_x_alpha_ao_PBE_new(i,j,istate)
|
potential_sr_x_alpha_ao_PBE(j,i,istate) = pot_sr_scal_x_alpha_ao_PBE(j,i,istate) + pot_sr_grad_x_alpha_ao_PBE(j,i,istate) + pot_sr_grad_x_alpha_ao_PBE(i,j,istate)
|
||||||
potential_sr_x_beta_ao_PBE_new(j,i,istate) = pot_sr_scal_x_beta_ao_PBE_new(j,i,istate) + pot_sr_grad_x_beta_ao_PBE_new(j,i,istate) + pot_sr_grad_x_beta_ao_PBE_new(i,j,istate)
|
potential_sr_x_beta_ao_PBE(j,i,istate) = pot_sr_scal_x_beta_ao_PBE(j,i,istate) + pot_sr_grad_x_beta_ao_PBE(j,i,istate) + pot_sr_grad_x_beta_ao_PBE(i,j,istate)
|
||||||
|
|
||||||
potential_sr_c_alpha_ao_PBE_new(j,i,istate) = pot_sr_scal_c_alpha_ao_PBE_new(j,i,istate) + pot_sr_grad_c_alpha_ao_PBE_new(j,i,istate) + pot_sr_grad_c_alpha_ao_PBE_new(i,j,istate)
|
potential_sr_c_alpha_ao_PBE(j,i,istate) = pot_sr_scal_c_alpha_ao_PBE(j,i,istate) + pot_sr_grad_c_alpha_ao_PBE(j,i,istate) + pot_sr_grad_c_alpha_ao_PBE(i,j,istate)
|
||||||
potential_sr_c_beta_ao_PBE_new(j,i,istate) = pot_sr_scal_c_beta_ao_PBE_new(j,i,istate) + pot_sr_grad_c_beta_ao_PBE_new(j,i,istate) + pot_sr_grad_c_beta_ao_PBE_new(i,j,istate)
|
potential_sr_c_beta_ao_PBE(j,i,istate) = pot_sr_scal_c_beta_ao_PBE(j,i,istate) + pot_sr_grad_c_beta_ao_PBE(j,i,istate) + pot_sr_grad_c_beta_ao_PBE(i,j,istate)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
|||||||
@ -22,8 +22,8 @@
|
|||||||
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(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))
|
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))
|
||||||
|
|
||||||
aos_dsr_vc_alpha_PBE_w = 0.d0
|
aos_dsr_vxc_alpha_PBE_w = 0.d0
|
||||||
aos_dsr_vc_beta_PBE_w = 0.d0
|
aos_dsr_vxc_beta_PBE_w = 0.d0
|
||||||
|
|
||||||
do istate = 1, N_states
|
do istate = 1, N_states
|
||||||
do i = 1, n_points_final_grid
|
do i = 1, n_points_final_grid
|
||||||
@ -60,12 +60,12 @@
|
|||||||
enddo
|
enddo
|
||||||
do j = 1, ao_num
|
do j = 1, ao_num
|
||||||
aos_sr_vxc_alpha_PBE_w(j,i,istate) = ( vc_rho_a(istate) + vx_rho_a(istate) ) * aos_in_r_array(j,i)
|
aos_sr_vxc_alpha_PBE_w(j,i,istate) = ( vc_rho_a(istate) + vx_rho_a(istate) ) * aos_in_r_array(j,i)
|
||||||
aos_sr_vc_beta_PBE_w (j,i,istate) = ( vc_rho_b(istate) + vx_rho_b(istate) ) * aos_in_r_array(j,i)
|
aos_sr_vxc_beta_PBE_w (j,i,istate) = ( vc_rho_b(istate) + vx_rho_b(istate) ) * aos_in_r_array(j,i)
|
||||||
enddo
|
enddo
|
||||||
do j = 1, ao_num
|
do j = 1, ao_num
|
||||||
do m = 1,3
|
do m = 1,3
|
||||||
aos_dsr_vc_alpha_PBE_w(j,i,istate) += ( contrib_grad_ca(m,istate) + contrib_grad_xa(m,istate) ) * aos_grad_in_r_array_transp_xyz(m,j,i)
|
aos_dsr_vxc_alpha_PBE_w(j,i,istate) += ( contrib_grad_ca(m,istate) + contrib_grad_xa(m,istate) ) * aos_grad_in_r_array_transp_xyz(m,j,i)
|
||||||
aos_dsr_vc_beta_PBE_w (j,i,istate) += ( contrib_grad_cb(m,istate) + contrib_grad_xb(m,istate) ) * aos_grad_in_r_array_transp_xyz(m,j,i)
|
aos_dsr_vxc_beta_PBE_w (j,i,istate) += ( contrib_grad_cb(m,istate) + contrib_grad_xb(m,istate) ) * aos_grad_in_r_array_transp_xyz(m,j,i)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
@ -112,7 +112,7 @@ END_PROVIDER
|
|||||||
double precision :: wall_1,wall_2
|
double precision :: wall_1,wall_2
|
||||||
call wall_time(wall_1)
|
call wall_time(wall_1)
|
||||||
pot_sr_grad_xc_alpha_ao_PBE = 0.d0
|
pot_sr_grad_xc_alpha_ao_PBE = 0.d0
|
||||||
pot_sr_grad_xc_alpha_ao_PBE = 0.d0
|
pot_sr_grad_xc_beta_ao_PBE = 0.d0
|
||||||
do istate = 1, N_states
|
do istate = 1, N_states
|
||||||
! exchange - correlation alpha
|
! exchange - correlation alpha
|
||||||
call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, &
|
call dgemm('N','N',ao_num,ao_num,n_points_final_grid,1.d0, &
|
||||||
|
|||||||
@ -4,21 +4,21 @@
|
|||||||
integer :: i,j,k,l
|
integer :: i,j,k,l
|
||||||
ao_potential_alpha_xc = 0.d0
|
ao_potential_alpha_xc = 0.d0
|
||||||
ao_potential_beta_xc = 0.d0
|
ao_potential_beta_xc = 0.d0
|
||||||
!if(same_xc_func)then
|
if(same_xc_func)then
|
||||||
! do i = 1, ao_num
|
do i = 1, ao_num
|
||||||
! do j = 1, ao_num
|
do j = 1, ao_num
|
||||||
! ao_potential_alpha_xc(j,i) = potential_xc_alpha_ao(j,i,1)
|
ao_potential_alpha_xc(j,i) = potential_xc_alpha_ao(j,i,1)
|
||||||
! ao_potential_beta_xc(j,i) = potential_xc_beta_ao(j,i,1)
|
ao_potential_beta_xc(j,i) = potential_xc_beta_ao(j,i,1)
|
||||||
! enddo
|
enddo
|
||||||
! enddo
|
enddo
|
||||||
!else
|
else
|
||||||
do i = 1, ao_num
|
do i = 1, ao_num
|
||||||
do j = 1, ao_num
|
do j = 1, ao_num
|
||||||
ao_potential_alpha_xc(j,i) = potential_c_alpha_ao(j,i,1) + potential_x_alpha_ao(j,i,1)
|
ao_potential_alpha_xc(j,i) = potential_c_alpha_ao(j,i,1) + potential_x_alpha_ao(j,i,1)
|
||||||
ao_potential_beta_xc(j,i) = potential_c_beta_ao(j,i,1) + potential_x_beta_ao(j,i,1)
|
ao_potential_beta_xc(j,i) = potential_c_beta_ao(j,i,1) + potential_x_beta_ao(j,i,1)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
!endif
|
endif
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user