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cleaning in dft

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Emmanuel Giner 2020-03-30 17:40:24 +02:00
parent 9d2d00f040
commit f4fa819249
5 changed files with 219 additions and 235 deletions
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48
src/README.rst
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@ -1,3 +1,51 @@
========================== ==========================
The core modules of the QP The core modules of the QP
========================== ==========================
*** How are handled the DFT functionals in QP2 ?
================================================
The Exchange and Correlation energies/potentials can be accessed by the following providers
energy_x
energy_c
potential_x_alpha_ao
potential_c_alpha_ao
potential_x_beta_ao
potential_c_beta_ao
These providers are automatically linked to the providers of the actual exchange/correlation energies of a given functional
through the character keywords
"exchange_functional"
"correlation_functional"
All the providers for the available functionals are in the folder "functionals", with one file "my_functional.irp.f" per functional.
Ex : if "exchange_functional" == "sr_pbe", then energy_x will contain the exchange correlation functional defined in "functiona/sr_pbe.irp.f", which corresponds to the short-range PBE functional (at the value mu_erf for the range separation parameter)
*** How are handled the DFT functionals in QP2 ?
================================================
Creating a new functional and propagating it through the whole QP2 programs is easy as all dependencies are handled by a script.
To do so, let us assume that the name of your functional is "my_func".
Then you just have to create the file "my_func.irp.f" in the folder "functional" which shoud contain
+) if you're adding an exchange functional, then create the provider "energy_x_my_func"
+) if you're adding a correlation functional, create the provider "energy_c_my_func"
+) if you want to add the echange potentials, create the providers "potential_x_alpha_ao_my_func", "potential_x_beta_ao_my_func" which are the exchange potentials on the AO basis for the alpha/beta electrons
+) if you want to add the correlation potentials, create the providers "potential_c_alpha_ao_my_func", "potential_c_beta_ao_my_func" which are the correlation potentials on the AO basis for the alpha/beta electrons
That's all :)
Then, when running whatever DFT calculation or accessing/using the providers:
energy_x
energy_c
potential_x_alpha_ao
potential_c_alpha_ao
potential_x_beta_ao
potential_c_beta_ao
if exchange_functional = mu_func, then you will automatically have access to what you need, such as kohn sham orbital optimization and so on ...

60
src/dft_utils_one_e/utils.irp.f
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@ -1,58 +1,32 @@
subroutine GGA_sr_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & subroutine GGA_sr_type_functionals(mu,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, &
ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, & ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, &
ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b ) ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b )
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! routine that helps in building the x/c potentials on the AO basis for a GGA functional with a short-range interaction ! routine that helps in building the x/c potentials on the AO basis for a GGA functional with a short-range interaction
END_DOC END_DOC
double precision, intent(in) :: r(3),rho_a(N_states),rho_b(N_states),grad_rho_a_2(N_states),grad_rho_b_2(N_states),grad_rho_a_b(N_states) double precision, intent(in) :: mu,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b
double precision, intent(out) :: ex(N_states),vx_rho_a(N_states),vx_rho_b(N_states),vx_grad_rho_a_2(N_states),vx_grad_rho_b_2(N_states),vx_grad_rho_a_b(N_states) double precision, intent(out) :: ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b
double precision, intent(out) :: ec(N_states),vc_rho_a(N_states),vc_rho_b(N_states),vc_grad_rho_a_2(N_states),vc_grad_rho_b_2(N_states),vc_grad_rho_a_b(N_states) double precision, intent(out) :: ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b
integer :: istate
double precision :: r2(3),dr2(3), local_potential,r12,dx2,mu
do istate = 1, N_states
call ex_pbe_sr(mu_erf_dft,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))
double precision :: rhoc,rhoo,sigmacc,sigmaco,sigmaoo,vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo
! convertion from (alpha,beta) formalism to (closed, open) formalism
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 ec_pbe_sr(mu_erf_dft,rhoc,rhoo,sigmacc,sigmaco,sigmaoo,ec(istate),vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo)
call v_rho_oc_to_v_rho_ab(vrhoo,vrhoc,vc_rho_a(istate),vc_rho_b(istate))
call v_grad_rho_oc_to_v_grad_rho_ab(vsigmaoo,vsigmacc,vsigmaco,vc_grad_rho_a_2(istate),vc_grad_rho_b_2(istate),vc_grad_rho_a_b(istate))
enddo
end
subroutine GGA_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, &
ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, &
ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b )
implicit none
BEGIN_DOC
! routine that helps in building the x/c potentials on the AO basis for a GGA functional
END_DOC
double precision, intent(in) :: r(3),rho_a(N_states),rho_b(N_states),grad_rho_a_2(N_states),grad_rho_b_2(N_states),grad_rho_a_b(N_states)
double precision, intent(out) :: ex(N_states),vx_rho_a(N_states),vx_rho_b(N_states),vx_grad_rho_a_2(N_states),vx_grad_rho_b_2(N_states),vx_grad_rho_a_b(N_states)
double precision, intent(out) :: ec(N_states),vc_rho_a(N_states),vc_rho_b(N_states),vc_grad_rho_a_2(N_states),vc_grad_rho_b_2(N_states),vc_grad_rho_a_b(N_states)
integer :: istate integer :: istate
double precision :: r2(3),dr2(3), local_potential,r12,dx2 double precision :: r2(3),dr2(3), local_potential,r12,dx2
double precision :: mu_local
mu_local = 1.d-9
do istate = 1, N_states
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))
double precision :: rhoc,rhoo,sigmacc,sigmaco,sigmaoo,vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo double precision :: rhoc,rhoo,sigmacc,sigmaco,sigmaoo,vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo
! convertion from (alpha,beta) formalism to (closed, open) formalism
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 ec_pbe_sr(mu_local,rhoc,rhoo,sigmacc,sigmaco,sigmaoo,ec(istate),vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo) ! exhange energy and potentials
call ex_pbe_sr(mu,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b,ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b)
call v_rho_oc_to_v_rho_ab(vrhoo,vrhoc,vc_rho_a(istate),vc_rho_b(istate)) ! convertion from (alpha,beta) formalism to (closed, open) formalism
call v_grad_rho_oc_to_v_grad_rho_ab(vsigmaoo,vsigmacc,vsigmaco,vc_grad_rho_a_2(istate),vc_grad_rho_b_2(istate),vc_grad_rho_a_b(istate)) call rho_ab_to_rho_oc(rho_a,rho_b,rhoo,rhoc)
enddo call grad_rho_ab_to_grad_rho_oc(grad_rho_a_2,grad_rho_b_2,grad_rho_a_b,sigmaoo,sigmacc,sigmaco)
! correlation energy and potentials
call ec_pbe_sr(mu,rhoc,rhoo,sigmacc,sigmaco,sigmaoo,ec,vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo)
! convertion from (closed, open) formalism to (alpha,beta) formalism
call v_rho_oc_to_v_rho_ab(vrhoo,vrhoc,vc_rho_a,vc_rho_b)
call v_grad_rho_oc_to_v_grad_rho_ab(vsigmaoo,vsigmacc,vsigmaco,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b)
end end

83
src/functionals/pbe.irp.f
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@ -6,7 +6,6 @@
! exchange/correlation energy with the short range pbe functional ! exchange/correlation energy with the short range pbe functional
END_DOC END_DOC
integer :: istate,i,j,m integer :: istate,i,j,m
double precision :: r(3)
double precision :: mu,weight double precision :: mu,weight
double precision, allocatable :: ex(:), ec(:) 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 :: rho_a(:),rho_b(:),grad_rho_a(:,:),grad_rho_b(:,:),grad_rho_a_2(:),grad_rho_b_2(:),grad_rho_a_b(:)
@ -22,9 +21,6 @@
energy_x_pbe = 0.d0 energy_x_pbe = 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(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
weight = final_weight_at_r_vector(i) weight = final_weight_at_r_vector(i)
rho_a(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate) 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) rho_b(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
@ -40,7 +36,7 @@
enddo enddo
! inputs ! inputs
call GGA_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & ! outputs exchange call GGA_sr_type_functionals(0.d0,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 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 ) ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b )
energy_x_pbe += ex * weight energy_x_pbe += ex * weight
@ -56,7 +52,6 @@ BEGIN_PROVIDER[double precision, energy_c_pbe, (N_states) ]
! exchange/correlation energy with the short range pbe functional ! exchange/correlation energy with the short range pbe functional
END_DOC END_DOC
integer :: istate,i,j,m integer :: istate,i,j,m
double precision :: r(3)
double precision :: mu,weight double precision :: mu,weight
double precision, allocatable :: ex(:), ec(:) 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 :: rho_a(:),rho_b(:),grad_rho_a(:,:),grad_rho_b(:,:),grad_rho_a_2(:),grad_rho_b_2(:),grad_rho_a_b(:)
@ -72,9 +67,6 @@ BEGIN_PROVIDER[double precision, energy_c_pbe, (N_states) ]
energy_c_pbe = 0.d0 energy_c_pbe = 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(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
weight = final_weight_at_r_vector(i) weight = final_weight_at_r_vector(i)
rho_a(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate) 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) rho_b(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
@ -90,7 +82,7 @@ BEGIN_PROVIDER[double precision, energy_c_pbe, (N_states) ]
enddo enddo
! inputs ! inputs
call GGA_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & ! outputs exchange call GGA_sr_type_functionals(0.d0,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 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 ) ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b )
energy_c_pbe += ec * weight energy_c_pbe += ec * weight
@ -159,7 +151,6 @@ END_PROVIDER
! aos_vxc_alpha_pbe_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) ! 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 END_DOC
integer :: istate,i,j,m integer :: istate,i,j,m
double precision :: r(3)
double precision :: mu,weight double precision :: mu,weight
double precision, allocatable :: ex(:), ec(:) 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 :: rho_a(:),rho_b(:),grad_rho_a(:,:),grad_rho_b(:,:),grad_rho_a_2(:),grad_rho_b_2(:),grad_rho_a_b(:)
@ -179,9 +170,6 @@ END_PROVIDER
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(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
weight = final_weight_at_r_vector(i) weight = final_weight_at_r_vector(i)
rho_a(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate) 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) rho_b(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
@ -197,7 +185,7 @@ END_PROVIDER
enddo enddo
! inputs ! inputs
call GGA_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & ! outputs exchange call GGA_sr_type_functionals(0.d0,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 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 ) 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 vx_rho_a(istate) *= weight
@ -325,63 +313,54 @@ END_PROVIDER
! aos_vxc_alpha_pbe_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) ! 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 END_DOC
integer :: istate,i,j,m integer :: istate,i,j,m
double precision :: r(3)
double precision :: mu,weight double precision :: mu,weight
double precision, allocatable :: ex(:), ec(:) double precision :: 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 :: rho_a,rho_b,grad_rho_a(3),grad_rho_b(3),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 :: contrib_grad_xa(3),contrib_grad_xb(3),contrib_grad_ca(3),contrib_grad_cb(3)
double precision, allocatable :: vc_rho_a(:), vc_rho_b(:), vx_rho_a(:), vx_rho_b(:) double precision :: 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(:) double precision :: 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))
aos_dvxc_alpha_pbe_w = 0.d0 aos_dvxc_alpha_pbe_w = 0.d0
aos_dvxc_beta_pbe_w = 0.d0 aos_dvxc_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(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
weight = final_weight_at_r_vector(i) weight = final_weight_at_r_vector(i)
rho_a(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate) rho_a = 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) rho_b = 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_a(1:3) = 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_b(1:3) = one_e_dm_and_grad_beta_in_r(1:3,i,istate)
grad_rho_a_2 = 0.d0 grad_rho_a_2 = 0.d0
grad_rho_b_2 = 0.d0 grad_rho_b_2 = 0.d0
grad_rho_a_b = 0.d0 grad_rho_a_b = 0.d0
do m = 1, 3 do m = 1, 3
grad_rho_a_2(istate) += grad_rho_a(m,istate) * grad_rho_a(m,istate) grad_rho_a_2 += grad_rho_a(m) * grad_rho_a(m)
grad_rho_b_2(istate) += grad_rho_b(m,istate) * grad_rho_b(m,istate) grad_rho_b_2 += grad_rho_b(m) * grad_rho_b(m)
grad_rho_a_b(istate) += grad_rho_a(m,istate) * grad_rho_b(m,istate) grad_rho_a_b += grad_rho_a(m) * grad_rho_b(m)
enddo enddo
! inputs ! call exc_sr_pbe
call GGA_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & ! outputs exchange call GGA_sr_type_functionals(0.d0,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & ! inputs
ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, & ! outputs correlation ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, & ! outputs exchange
ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b ) ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b ) ! outputs correlation
vx_rho_a(istate) *= weight vx_rho_a *= weight
vc_rho_a(istate) *= weight vc_rho_a *= weight
vx_rho_b(istate) *= weight vx_rho_b *= weight
vc_rho_b(istate) *= weight vc_rho_b *= weight
do m= 1,3 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_ca(m) = weight * (2.d0 * vc_grad_rho_a_2 * grad_rho_a(m) + vc_grad_rho_a_b * grad_rho_b(m))
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_xa(m) = weight * (2.d0 * vx_grad_rho_a_2 * grad_rho_a(m) + vx_grad_rho_a_b * grad_rho_b(m))
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_cb(m) = weight * (2.d0 * vc_grad_rho_b_2 * grad_rho_b(m) + vc_grad_rho_a_b * grad_rho_a(m))
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) = weight * (2.d0 * vx_grad_rho_b_2 * grad_rho_b(m) + vx_grad_rho_a_b * grad_rho_a(m))
enddo enddo
do j = 1, ao_num do j = 1, ao_num
aos_vxc_alpha_pbe_w(j,i,istate) = ( vc_rho_a(istate) + vx_rho_a(istate) ) * aos_in_r_array(j,i) aos_vxc_alpha_pbe_w(j,i,istate) = ( vc_rho_a + vx_rho_a ) * aos_in_r_array(j,i)
aos_vxc_beta_pbe_w (j,i,istate) = ( vc_rho_b(istate) + vx_rho_b(istate) ) * aos_in_r_array(j,i) aos_vxc_beta_pbe_w (j,i,istate) = ( vc_rho_b + vx_rho_b ) * 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_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) aos_dvxc_alpha_pbe_w(j,i,istate) += ( contrib_grad_ca(m) + contrib_grad_xa(m) ) * aos_grad_in_r_array_transp_xyz(m,j,i)
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) aos_dvxc_beta_pbe_w (j,i,istate) += ( contrib_grad_cb(m) + contrib_grad_xb(m) ) * aos_grad_in_r_array_transp_xyz(m,j,i)
enddo enddo
enddo enddo
enddo enddo

261
src/functionals/sr_pbe.irp.f
View File

@ -3,55 +3,95 @@
&BEGIN_PROVIDER[double precision, energy_c_sr_pbe, (N_states) ] &BEGIN_PROVIDER[double precision, energy_c_sr_pbe, (N_states) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! exchange / correlation energies with the short-range version Perdew-Burke-Ernzerhof GGA functional
!
! defined in Chem. Phys.329, 276 (2006)
END_DOC
BEGIN_DOC
! exchange/correlation energy with the short range pbe functional ! exchange/correlation energy with the short range pbe functional
END_DOC END_DOC
integer :: istate,i,j,m integer :: istate,i,j,m
double precision :: r(3)
double precision :: mu,weight double precision :: mu,weight
double precision, allocatable :: ex(:), ec(:) 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 :: rho_a,rho_b,grad_rho_a(3),grad_rho_b(3),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 :: vc_rho_a, vc_rho_b, vx_rho_a, vx_rho_b
double precision, allocatable :: vc_rho_a(:), vc_rho_b(:), vx_rho_a(:), vx_rho_b(:) double precision :: 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
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))
energy_x_sr_pbe = 0.d0 energy_x_sr_pbe = 0.d0
energy_c_sr_pbe = 0.d0 energy_c_sr_pbe = 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(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
weight = final_weight_at_r_vector(i) weight = final_weight_at_r_vector(i)
rho_a(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate) rho_a = 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) rho_b = 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_a(1:3) = 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_b(1:3) = one_e_dm_and_grad_beta_in_r(1:3,i,istate)
grad_rho_a_2 = 0.d0 grad_rho_a_2 = 0.d0
grad_rho_b_2 = 0.d0 grad_rho_b_2 = 0.d0
grad_rho_a_b = 0.d0 grad_rho_a_b = 0.d0
do m = 1, 3 do m = 1, 3
grad_rho_a_2(istate) += grad_rho_a(m,istate) * grad_rho_a(m,istate) grad_rho_a_2 += grad_rho_a(m) * grad_rho_a(m)
grad_rho_b_2(istate) += grad_rho_b(m,istate) * grad_rho_b(m,istate) grad_rho_b_2 += grad_rho_b(m) * grad_rho_b(m)
grad_rho_a_b(istate) += grad_rho_a(m,istate) * grad_rho_b(m,istate) grad_rho_a_b += grad_rho_a(m) * grad_rho_b(m)
enddo enddo
! inputs ! 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 call GGA_sr_type_functionals(mu_erf_dft,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 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 ) ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b )
energy_x_sr_pbe += ex * weight energy_x_sr_pbe(istate) += ex * weight
energy_c_sr_pbe += ec * weight energy_c_sr_pbe(istate) += ec * weight
enddo enddo
enddo enddo
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [double precision, potential_x_alpha_ao_sr_pbe,(ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, potential_x_beta_ao_sr_pbe,(ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, potential_c_alpha_ao_sr_pbe,(ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, potential_c_beta_ao_sr_pbe,(ao_num,ao_num,N_states)]
implicit none
BEGIN_DOC
! exchange / correlation potential for alpha / beta electrons with the short-range version Perdew-Burke-Ernzerhof GGA functional
!
! defined in Chem. Phys.329, 276 (2006)
END_DOC
integer :: i,j,istate
do istate = 1, n_states
do i = 1, ao_num
do j = 1, ao_num
potential_x_alpha_ao_sr_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_x_beta_ao_sr_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_c_alpha_ao_sr_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_c_beta_ao_sr_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
END_PROVIDER
BEGIN_PROVIDER [double precision, potential_xc_alpha_ao_sr_pbe,(ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, potential_xc_beta_ao_sr_pbe,(ao_num,ao_num,N_states)]
implicit none
BEGIN_DOC
! exchange / correlation potential for alpha / beta electrons with the Perdew-Burke-Ernzerhof GGA functional
END_DOC
integer :: i,j,istate
do istate = 1, n_states
do i = 1, ao_num
do j = 1, ao_num
potential_xc_alpha_ao_sr_pbe(j,i,istate) = pot_sr_scal_xc_alpha_ao_pbe(j,i,istate) + pot_sr_grad_xc_alpha_ao_pbe(j,i,istate) + pot_sr_grad_xc_alpha_ao_pbe(i,j,istate)
potential_xc_beta_ao_sr_pbe(j,i,istate) = pot_sr_scal_xc_beta_ao_pbe(j,i,istate) + pot_sr_grad_xc_beta_ao_pbe(j,i,istate) + pot_sr_grad_xc_beta_ao_pbe(i,j,istate)
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER[double precision, aos_sr_vc_alpha_pbe_w , (ao_num,n_points_final_grid,N_states)] BEGIN_PROVIDER[double precision, aos_sr_vc_alpha_pbe_w , (ao_num,n_points_final_grid,N_states)]
&BEGIN_PROVIDER[double precision, aos_sr_vc_beta_pbe_w , (ao_num,n_points_final_grid,N_states)] &BEGIN_PROVIDER[double precision, aos_sr_vc_beta_pbe_w , (ao_num,n_points_final_grid,N_states)]
@ -63,72 +103,64 @@ END_PROVIDER
&BEGIN_PROVIDER[double precision, aos_dsr_vx_beta_pbe_w , (ao_num,n_points_final_grid,N_states)] &BEGIN_PROVIDER[double precision, aos_dsr_vx_beta_pbe_w , (ao_num,n_points_final_grid,N_states)]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! intermediates to compute the sr_pbe potentials
!
! 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) ! 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)
END_DOC END_DOC
integer :: istate,i,j,m integer :: istate,i,j,m
double precision :: r(3)
double precision :: mu,weight double precision :: mu,weight
double precision, allocatable :: ex(:), ec(:) double precision :: 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 :: rho_a,rho_b,grad_rho_a(3),grad_rho_b(3),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 :: contrib_grad_xa(3),contrib_grad_xb(3),contrib_grad_ca(3),contrib_grad_cb(3)
double precision, allocatable :: vc_rho_a(:), vc_rho_b(:), vx_rho_a(:), vx_rho_b(:) double precision :: 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(:) double precision :: 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))
aos_dsr_vc_alpha_pbe_w= 0.d0 aos_dsr_vc_alpha_pbe_w= 0.d0
aos_dsr_vc_beta_pbe_w = 0.d0 aos_dsr_vc_beta_pbe_w = 0.d0
aos_dsr_vx_alpha_pbe_w= 0.d0 aos_dsr_vx_alpha_pbe_w= 0.d0
aos_dsr_vx_beta_pbe_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(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
weight = final_weight_at_r_vector(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) rho_a = one_e_dm_and_grad_alpha_in_r(4,i,istate)
grad_rho_a(1:3,istate) = one_e_dm_and_grad_alpha_in_r(1:3,i,istate) rho_b = one_e_dm_and_grad_beta_in_r(4,i,istate)
grad_rho_b(1:3,istate) = one_e_dm_and_grad_beta_in_r(1:3,i,istate) grad_rho_a(1:3) = one_e_dm_and_grad_alpha_in_r(1:3,i,istate)
grad_rho_b(1:3) = one_e_dm_and_grad_beta_in_r(1:3,i,istate)
grad_rho_a_2 = 0.d0 grad_rho_a_2 = 0.d0
grad_rho_b_2 = 0.d0 grad_rho_b_2 = 0.d0
grad_rho_a_b = 0.d0 grad_rho_a_b = 0.d0
do m = 1, 3 do m = 1, 3
grad_rho_a_2(istate) += grad_rho_a(m,istate) * grad_rho_a(m,istate) grad_rho_a_2 += grad_rho_a(m) * grad_rho_a(m)
grad_rho_b_2(istate) += grad_rho_b(m,istate) * grad_rho_b(m,istate) grad_rho_b_2 += grad_rho_b(m) * grad_rho_b(m)
grad_rho_a_b(istate) += grad_rho_a(m,istate) * grad_rho_b(m,istate) grad_rho_a_b += grad_rho_a(m) * grad_rho_b(m)
enddo enddo
! inputs ! 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 call GGA_sr_type_functionals(mu_erf_dft,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 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 ) 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 vx_rho_a *= weight
vc_rho_a(istate) *= weight vc_rho_a *= weight
vx_rho_b(istate) *= weight vx_rho_b *= weight
vc_rho_b(istate) *= weight vc_rho_b *= weight
do m= 1,3 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_ca(m) = weight * (2.d0 * vc_grad_rho_a_2 * grad_rho_a(m) + vc_grad_rho_a_b * grad_rho_b(m) )
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_xa(m) = weight * (2.d0 * vx_grad_rho_a_2 * grad_rho_a(m) + vx_grad_rho_a_b * grad_rho_b(m) )
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_cb(m) = weight * (2.d0 * vc_grad_rho_b_2 * grad_rho_b(m) + vc_grad_rho_a_b * grad_rho_a(m) )
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) = weight * (2.d0 * vx_grad_rho_b_2 * grad_rho_b(m) + vx_grad_rho_a_b * grad_rho_a(m) )
enddo enddo
do j = 1, ao_num do j = 1, ao_num
aos_sr_vc_alpha_pbe_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 * 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_vc_beta_pbe_w (j,i,istate) = vc_rho_b * 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_alpha_pbe_w(j,i,istate) = vx_rho_a * 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) aos_sr_vx_beta_pbe_w (j,i,istate) = vx_rho_b * 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) * aos_grad_in_r_array_transp_xyz(m,j,i) aos_dsr_vc_alpha_pbe_w(j,i,istate) += contrib_grad_ca(m) * 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_vc_beta_pbe_w (j,i,istate) += contrib_grad_cb(m) * 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_alpha_pbe_w(j,i,istate) += contrib_grad_xa(m) * 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) aos_dsr_vx_beta_pbe_w (j,i,istate) += contrib_grad_xb(m) * aos_grad_in_r_array_transp_xyz(m,j,i)
enddo enddo
enddo enddo
enddo enddo
@ -142,6 +174,8 @@ END_PROVIDER
&BEGIN_PROVIDER [double precision, pot_sr_scal_x_beta_ao_pbe, (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, (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
! intermediates to compute the sr_pbe potentials
!
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
@ -220,29 +254,6 @@ END_PROVIDER
call wall_time(wall_2) call wall_time(wall_2)
END_PROVIDER
BEGIN_PROVIDER [double precision, potential_x_alpha_ao_sr_pbe,(ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, potential_x_beta_ao_sr_pbe,(ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, potential_c_alpha_ao_sr_pbe,(ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, potential_c_beta_ao_sr_pbe,(ao_num,ao_num,N_states)]
implicit none
BEGIN_DOC
! exchange / correlation potential for alpha / beta electrons with the Perdew-Burke-Ernzerhof GGA functional
END_DOC
integer :: i,j,istate
do istate = 1, n_states
do i = 1, ao_num
do j = 1, ao_num
potential_x_alpha_ao_sr_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_x_beta_ao_sr_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_c_alpha_ao_sr_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_c_beta_ao_sr_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
END_PROVIDER END_PROVIDER
@ -255,65 +266,54 @@ END_PROVIDER
! 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) ! 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)
END_DOC END_DOC
integer :: istate,i,j,m integer :: istate,i,j,m
double precision :: r(3)
double precision :: mu,weight double precision :: mu,weight
double precision, allocatable :: ex(:), ec(:) double precision :: 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 :: rho_a,rho_b,grad_rho_a(3),grad_rho_b(3),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 :: contrib_grad_xa(3),contrib_grad_xb(3),contrib_grad_ca(3),contrib_grad_cb(3)
double precision, allocatable :: vc_rho_a(:), vc_rho_b(:), vx_rho_a(:), vx_rho_b(:) double precision :: 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(:) double precision :: 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))
aos_dsr_vxc_alpha_pbe_w = 0.d0 aos_dsr_vxc_alpha_pbe_w = 0.d0
aos_dsr_vxc_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
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) weight = final_weight_at_r_vector(i)
rho_a(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate) rho_a = 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) rho_b = 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_a(1:3) = 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_b(1:3) = one_e_dm_and_grad_beta_in_r(1:3,i,istate)
grad_rho_a_2 = 0.d0 grad_rho_a_2 = 0.d0
grad_rho_b_2 = 0.d0 grad_rho_b_2 = 0.d0
grad_rho_a_b = 0.d0 grad_rho_a_b = 0.d0
do m = 1, 3 do m = 1, 3
grad_rho_a_2(istate) += grad_rho_a(m,istate) * grad_rho_a(m,istate) grad_rho_a_2 += grad_rho_a(m) * grad_rho_a(m)
grad_rho_b_2(istate) += grad_rho_b(m,istate) * grad_rho_b(m,istate) grad_rho_b_2 += grad_rho_b(m) * grad_rho_b(m)
grad_rho_a_b(istate) += grad_rho_a(m,istate) * grad_rho_b(m,istate) grad_rho_a_b += grad_rho_a(m) * grad_rho_b(m)
enddo enddo
! inputs ! 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 call GGA_sr_type_functionals(mu_erf_dft,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 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 ) 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 vx_rho_a *= weight
vc_rho_a(istate) *= weight vc_rho_a *= weight
vx_rho_b(istate) *= weight vx_rho_b *= weight
vc_rho_b(istate) *= weight vc_rho_b *= weight
do m= 1,3 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_ca(m) = weight * (2.d0 * vc_grad_rho_a_2 * grad_rho_a(m) + vc_grad_rho_a_b * grad_rho_b(m) )
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_xa(m) = weight * (2.d0 * vx_grad_rho_a_2 * grad_rho_a(m) + vx_grad_rho_a_b * grad_rho_b(m) )
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_cb(m) = weight * (2.d0 * vc_grad_rho_b_2 * grad_rho_b(m) + vc_grad_rho_a_b * grad_rho_a(m) )
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) = weight * (2.d0 * vx_grad_rho_b_2 * grad_rho_b(m) + vx_grad_rho_a_b * grad_rho_a(m) )
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 + vx_rho_a ) * 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) aos_sr_vxc_beta_pbe_w (j,i,istate) = ( vc_rho_b + vx_rho_b ) * 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_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_vxc_alpha_pbe_w(j,i,istate) += ( contrib_grad_ca(m) + contrib_grad_xa(m) ) * 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) aos_dsr_vxc_beta_pbe_w (j,i,istate) += ( contrib_grad_cb(m) + contrib_grad_xb(m) ) * aos_grad_in_r_array_transp_xyz(m,j,i)
enddo enddo
enddo enddo
enddo enddo
@ -378,20 +378,3 @@ END_PROVIDER
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [double precision, potential_xc_alpha_ao_sr_pbe,(ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, potential_xc_beta_ao_sr_pbe,(ao_num,ao_num,N_states)]
implicit none
BEGIN_DOC
! exchange / correlation potential for alpha / beta electrons with the Perdew-Burke-Ernzerhof GGA functional
END_DOC
integer :: i,j,istate
do istate = 1, n_states
do i = 1, ao_num
do j = 1, ao_num
potential_xc_alpha_ao_sr_pbe(j,i,istate) = pot_sr_scal_xc_alpha_ao_pbe(j,i,istate) + pot_sr_grad_xc_alpha_ao_pbe(j,i,istate) + pot_sr_grad_xc_alpha_ao_pbe(i,j,istate)
potential_xc_beta_ao_sr_pbe(j,i,istate) = pot_sr_scal_xc_beta_ao_pbe(j,i,istate) + pot_sr_grad_xc_beta_ao_pbe(j,i,istate) + pot_sr_grad_xc_beta_ao_pbe(i,j,istate)
enddo
enddo
enddo
END_PROVIDER

2
src/hartree_fock/10.hf.bats
View File

@ -11,7 +11,7 @@ function run() {
qp edit --check qp edit --check
qp reset --mos qp reset --mos
qp run scf qp run scf
qp set_frozen_core # qp set_frozen_core
energy="$(ezfio get hartree_fock energy)" energy="$(ezfio get hartree_fock energy)"
eq $energy $2 $thresh eq $energy $2 $thresh
} }