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cleaning in dft_utils_in_r

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Emmanuel Giner 2020-03-22 21:59:21 +01:00
parent 6d0bcd96ed
commit 26474d9c46
2 changed files with 305 additions and 338 deletions
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353
src/dft_utils_in_r/dm_in_r.irp.f
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@ -1,293 +1,3 @@
subroutine dm_dft_alpha_beta_at_r(r,dm_a,dm_b)
implicit none
BEGIN_DOC
! input: r(1) ==> r(1) = x, r(2) = y, r(3) = z
! output : dm_a = alpha density evaluated at r(3)
! output : dm_b = beta density evaluated at r(3)
END_DOC
double precision, intent(in) :: r(3)
double precision, intent(out) :: dm_a(N_states),dm_b(N_states)
integer :: istate
double precision :: aos_array(ao_num),aos_array_bis(ao_num),u_dot_v
call give_all_aos_at_r(r,aos_array)
do istate = 1, N_states
aos_array_bis = aos_array
! alpha density
call dgemv('N',ao_num,ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),ao_num,aos_array,1,0.d0,aos_array_bis,1)
dm_a(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
! beta density
aos_array_bis = aos_array
call dgemv('N',ao_num,ao_num,1.d0,one_e_dm_beta_ao_for_dft(1,1,istate),ao_num,aos_array,1,0.d0,aos_array_bis,1)
dm_b(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
enddo
end
subroutine dm_dft_alpha_beta_and_all_aos_at_r(r,dm_a,dm_b,aos_array)
BEGIN_DOC
! input: r(1) ==> r(1) = x, r(2) = y, r(3) = z
! output : dm_a = alpha density evaluated at r
! output : dm_b = beta density evaluated at r
! output : aos_array(i) = ao(i) evaluated at r
END_DOC
implicit none
double precision, intent(in) :: r(3)
double precision, intent(out) :: dm_a(N_states),dm_b(N_states)
double precision, intent(out) :: aos_array(ao_num)
integer :: istate
double precision :: aos_array_bis(ao_num),u_dot_v
call give_all_aos_at_r(r,aos_array)
do istate = 1, N_states
aos_array_bis = aos_array
! alpha density
call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1)
dm_a(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
! beta density
aos_array_bis = aos_array
call dsymv('U',ao_num,1.d0,one_e_dm_beta_ao_for_dft(1,1,istate),size(one_e_dm_beta_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1)
dm_b(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
enddo
end
subroutine density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r(r,dm_a,dm_b, grad_dm_a, grad_dm_b, aos_array, grad_aos_array)
implicit none
BEGIN_DOC
! input:
!
! * r(1) ==> r(1) = x, r(2) = y, r(3) = z
!
! output:
!
! * dm_a = alpha density evaluated at r
! * dm_b = beta density evaluated at r
! * aos_array(i) = ao(i) evaluated at r
! * grad_dm_a(1) = X gradient of the alpha density evaluated in r
! * grad_dm_a(1) = X gradient of the beta density evaluated in r
! * grad_aos_array(1) = X gradient of the aos(i) evaluated at r
!
END_DOC
double precision, intent(in) :: r(3)
double precision, intent(out) :: dm_a(N_states),dm_b(N_states)
double precision, intent(out) :: grad_dm_a(3,N_states),grad_dm_b(3,N_states)
double precision, intent(out) :: grad_aos_array(3,ao_num)
integer :: i,j,istate
double precision :: aos_array(ao_num),aos_array_bis(ao_num),u_dot_v
double precision :: aos_grad_array(ao_num,3), aos_grad_array_bis(ao_num,3)
call give_all_aos_and_grad_at_r(r,aos_array,grad_aos_array)
do i = 1, ao_num
do j = 1, 3
aos_grad_array(i,j) = grad_aos_array(j,i)
enddo
enddo
do istate = 1, N_states
! alpha density
! aos_array_bis = \rho_ao * aos_array
call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1)
dm_a(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i)
grad_dm_a(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num)
grad_dm_a(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num)
grad_dm_a(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num)
! aos_grad_array_bis = \rho_ao * aos_grad_array
! beta density
call dsymv('U',ao_num,1.d0,one_e_dm_beta_ao_for_dft(1,1,istate),size(one_e_dm_beta_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1)
dm_b(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i)
grad_dm_b(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num)
grad_dm_b(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num)
grad_dm_b(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num)
! aos_grad_array_bis = \rho_ao * aos_grad_array
enddo
grad_dm_a *= 2.d0
grad_dm_b *= 2.d0
end
subroutine density_and_grad_lapl_alpha_beta_and_all_aos_and_grad_aos_at_r(r,dm_a,dm_b, grad_dm_a, grad_dm_b, lapl_dm_a, lapl_dm_b, aos_array, grad_aos_array, lapl_aos_array)
implicit none
BEGIN_DOC
! input:
!
! * r(1) ==> r(1) = x, r(2) = y, r(3) = z
!
! output:
!
! * dm_a = alpha density evaluated at r
! * dm_b = beta density evaluated at r
! * aos_array(i) = ao(i) evaluated at r
! * grad_dm_a(1) = X gradient of the alpha density evaluated in r
! * grad_dm_a(1) = X gradient of the beta density evaluated in r
! * grad_aos_array(1) = X gradient of the aos(i) evaluated at r
!
END_DOC
double precision, intent(in) :: r(3)
double precision, intent(out) :: dm_a(N_states),dm_b(N_states)
double precision, intent(out) :: grad_dm_a(3,N_states),grad_dm_b(3,N_states)
double precision, intent(out) :: lapl_dm_a(3,N_states),lapl_dm_b(3,N_states)
double precision, intent(out) :: grad_aos_array(3,ao_num)
double precision, intent(out) :: lapl_aos_array(3,ao_num)
integer :: i,j,istate
double precision :: aos_array(ao_num),aos_array_bis(ao_num),u_dot_v
double precision :: aos_grad_array(ao_num,3), aos_grad_array_bis(ao_num,3)
double precision :: aos_lapl_array(ao_num,3)
call give_all_aos_and_grad_and_lapl_at_r(r,aos_array,grad_aos_array,lapl_aos_array)
do i = 1, ao_num
do j = 1, 3
aos_grad_array(i,j) = grad_aos_array(j,i)
aos_lapl_array(i,j) = lapl_aos_array(j,i)
enddo
enddo
do istate = 1, N_states
! alpha density
! aos_array_bis = \rho_ao * aos_array
call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1)
dm_a(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i)
grad_dm_a(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num)
grad_dm_a(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num)
grad_dm_a(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num)
! lapl_dm(1) = \sum_i aos_lapl_array(i,1) * aos_array_bis(i)
lapl_dm_a(1,istate) = 2.d0 * u_dot_v(aos_lapl_array(1,1),aos_array_bis,ao_num)
lapl_dm_a(2,istate) = 2.d0 * u_dot_v(aos_lapl_array(1,2),aos_array_bis,ao_num)
lapl_dm_a(3,istate) = 2.d0 * u_dot_v(aos_lapl_array(1,3),aos_array_bis,ao_num)
! aos_grad_array_bis(1) = \rho_ao * aos_grad_array(1)
call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_grad_array(1,1),1,0.d0,aos_grad_array_bis(1,1),1)
call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_grad_array(1,2),1,0.d0,aos_grad_array_bis(1,2),1)
call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_grad_array(1,3),1,0.d0,aos_grad_array_bis(1,3),1)
! lapl_dm(1) += \sum_i aos_grad_array(i,1) * aos_grad_array_bis(i)
lapl_dm_a(1,istate) += 2.d0 * u_dot_v(aos_grad_array(1,1),aos_grad_array_bis,ao_num)
lapl_dm_a(2,istate) += 2.d0 * u_dot_v(aos_grad_array(1,2),aos_grad_array_bis,ao_num)
lapl_dm_a(3,istate) += 2.d0 * u_dot_v(aos_grad_array(1,3),aos_grad_array_bis,ao_num)
! beta density
call dsymv('U',ao_num,1.d0,one_e_dm_beta_ao_for_dft(1,1,istate),size(one_e_dm_beta_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1)
dm_b(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i)
grad_dm_b(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num)
grad_dm_b(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num)
grad_dm_b(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num)
! lapl_dm(1) = \sum_i aos_lapl_array(i,1) * aos_array_bis(i)
lapl_dm_b(1,istate) = 2.d0 * u_dot_v(aos_lapl_array(1,1),aos_array_bis,ao_num)
lapl_dm_b(2,istate) = 2.d0 * u_dot_v(aos_lapl_array(1,2),aos_array_bis,ao_num)
lapl_dm_b(3,istate) = 2.d0 * u_dot_v(aos_lapl_array(1,3),aos_array_bis,ao_num)
! aos_grad_array_bis(1) = \rho_ao * aos_grad_array(1)
call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_grad_array(1,1),1,0.d0,aos_grad_array_bis(1,1),1)
call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_grad_array(1,2),1,0.d0,aos_grad_array_bis(1,2),1)
call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_grad_array(1,3),1,0.d0,aos_grad_array_bis(1,3),1)
! lapl_dm(1) += \sum_i aos_grad_array(i,1) * aos_grad_array_bis(i)
lapl_dm_b(1,istate) += 2.d0 * u_dot_v(aos_grad_array(1,1),aos_grad_array_bis,ao_num)
lapl_dm_b(2,istate) += 2.d0 * u_dot_v(aos_grad_array(1,2),aos_grad_array_bis,ao_num)
lapl_dm_b(3,istate) += 2.d0 * u_dot_v(aos_grad_array(1,3),aos_grad_array_bis,ao_num)
enddo
grad_dm_a *= 2.d0
grad_dm_b *= 2.d0
end
subroutine dm_dft_alpha_beta_no_core_at_r(r,dm_a,dm_b)
implicit none
BEGIN_DOC
! input: r(1) ==> r(1) = x, r(2) = y, r(3) = z
! output : dm_a = alpha density evaluated at r(3) without the core orbitals
! output : dm_b = beta density evaluated at r(3) without the core orbitals
END_DOC
double precision, intent(in) :: r(3)
double precision, intent(out) :: dm_a(N_states),dm_b(N_states)
integer :: istate
double precision :: aos_array(ao_num),aos_array_bis(ao_num),u_dot_v
call give_all_aos_at_r(r,aos_array)
do istate = 1, N_states
aos_array_bis = aos_array
! alpha density
call dgemv('N',ao_num,ao_num,1.d0,one_e_dm_alpha_ao_for_dft_no_core(1,1,istate),ao_num,aos_array,1,0.d0,aos_array_bis,1)
dm_a(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
! beta density
aos_array_bis = aos_array
call dgemv('N',ao_num,ao_num,1.d0,one_e_dm_beta_ao_for_dft_no_core(1,1,istate),ao_num,aos_array,1,0.d0,aos_array_bis,1)
dm_b(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
enddo
end
subroutine dens_grad_a_b_no_core_and_aos_grad_aos_at_r(r,dm_a,dm_b, grad_dm_a, grad_dm_b, aos_array, grad_aos_array)
implicit none
BEGIN_DOC
! input:
!
! * r(1) ==> r(1) = x, r(2) = y, r(3) = z
!
! output:
!
! * dm_a = alpha density evaluated at r without the core orbitals
! * dm_b = beta density evaluated at r without the core orbitals
! * aos_array(i) = ao(i) evaluated at r without the core orbitals
! * grad_dm_a(1) = X gradient of the alpha density evaluated in r without the core orbitals
! * grad_dm_a(1) = X gradient of the beta density evaluated in r without the core orbitals
! * grad_aos_array(1) = X gradient of the aos(i) evaluated at r
!
END_DOC
double precision, intent(in) :: r(3)
double precision, intent(out) :: dm_a(N_states),dm_b(N_states)
double precision, intent(out) :: grad_dm_a(3,N_states),grad_dm_b(3,N_states)
double precision, intent(out) :: grad_aos_array(3,ao_num)
integer :: i,j,istate
double precision :: aos_array(ao_num),aos_array_bis(ao_num),u_dot_v
double precision :: aos_grad_array(ao_num,3), aos_grad_array_bis(ao_num,3)
call give_all_aos_and_grad_at_r(r,aos_array,grad_aos_array)
do i = 1, ao_num
do j = 1, 3
aos_grad_array(i,j) = grad_aos_array(j,i)
enddo
enddo
do istate = 1, N_states
! alpha density
! aos_array_bis = \rho_ao * aos_array
call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft_no_core(1,1,istate),size(one_e_dm_alpha_ao_for_dft_no_core,1),aos_array,1,0.d0,aos_array_bis,1)
dm_a(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i)
grad_dm_a(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num)
grad_dm_a(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num)
grad_dm_a(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num)
! aos_grad_array_bis = \rho_ao * aos_grad_array
! beta density
call dsymv('U',ao_num,1.d0,one_e_dm_beta_ao_for_dft_no_core(1,1,istate),size(one_e_dm_beta_ao_for_dft_no_core,1),aos_array,1,0.d0,aos_array_bis,1)
dm_b(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i)
grad_dm_b(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num)
grad_dm_b(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num)
grad_dm_b(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num)
! aos_grad_array_bis = \rho_ao * aos_grad_array
enddo
grad_dm_a *= 2.d0
grad_dm_b *= 2.d0
end
BEGIN_PROVIDER [double precision, one_e_dm_alpha_in_r, (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states) ]
&BEGIN_PROVIDER [double precision, one_e_dm_beta_in_r, (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states) ]
implicit none
@ -320,9 +30,7 @@ end
END_PROVIDER
BEGIN_PROVIDER [double precision, one_e_dm_alpha_at_r, (n_points_final_grid,N_states) ]
&BEGIN_PROVIDER [double precision, one_e_dm_beta_at_r, (n_points_final_grid,N_states) ]
&BEGIN_PROVIDER [double precision, elec_beta_num_grid_becke , (N_states) ]
BEGIN_PROVIDER [double precision, elec_beta_num_grid_becke , (N_states) ]
&BEGIN_PROVIDER [double precision, elec_alpha_num_grid_becke , (N_states) ]
implicit none
BEGIN_DOC
@ -331,8 +39,7 @@ END_PROVIDER
! where r_i is the ith point of the grid and istate is the state number
END_DOC
integer :: i,istate
double precision :: r(3)
double precision, allocatable :: dm_a(:),dm_b(:)
double precision :: r(3),weight
allocate(dm_a(N_states),dm_b(N_states))
do istate = 1, N_states
do i = 1, n_points_final_grid
@ -340,8 +47,10 @@ END_PROVIDER
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
call dm_dft_alpha_beta_at_r(r,dm_a,dm_b)
one_e_dm_alpha_at_r(i,istate) = dm_a(istate)
one_e_dm_beta_at_r(i,istate) = dm_b(istate)
weight = final_weight_at_r_vector(i)
elec_beta_num_grid_becke(istate) += * weight
elec_alpha_num_grid_becke(istate) += * weight
enddo
enddo
@ -353,12 +62,20 @@ END_PROVIDER
&BEGIN_PROVIDER [double precision, one_e_grad_2_dm_alpha_at_r, (n_points_final_grid,N_states) ]
&BEGIN_PROVIDER [double precision, one_e_grad_2_dm_beta_at_r, (n_points_final_grid,N_states) ]
&BEGIN_PROVIDER [double precision, one_e_grad_dm_squared_at_r, (3,n_points_final_grid,N_states) ]
&BEGIN_PROVIDER [double precision, scal_prod_grad_one_e_dm_ab, (3,n_points_final_grid,N_states) ]
BEGIN_DOC
! one_e_dm_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate)
!
! one_e_dm_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate)
!
! one_e_dm_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate)
!
! one_e_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate)
!
! one_e_grad_2_dm_alpha_at_r(i,istate) = (d\dx n_alpha(r_i,istate))^2 + (d\dy n_alpha(r_i,istate))^2 + (d\dz n_alpha(r_i,istate))^2
!
! scal_prod_grad_one_e_dm_ab(i,istate) = grad n_alpha(r_i) . grad n_beta(r_i)
!
! where r_i is the ith point of the grid and istate is the state number
END_DOC
implicit none
@ -374,7 +91,6 @@ END_PROVIDER
r(1) = final_grid_points(1,i)
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
!!!! Works also with the ao basis
call density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r(r,dm_a,dm_b, dm_a_grad, dm_b_grad, aos_array, grad_aos_array)
one_e_dm_and_grad_alpha_in_r(1,i,istate) = dm_a_grad(1,istate)
one_e_dm_and_grad_alpha_in_r(2,i,istate) = dm_a_grad(2,istate)
@ -390,48 +106,9 @@ END_PROVIDER
one_e_grad_dm_squared_at_r(1,i,istate) = 2.D0 * (dm_a_grad(1,istate) + dm_b_grad(1,istate) ) * (one_e_dm_and_grad_alpha_in_r(4,i,istate) + one_e_dm_and_grad_beta_in_r(4,i,istate))
one_e_grad_dm_squared_at_r(2,i,istate) = 2.D0 * (dm_a_grad(2,istate) + dm_b_grad(2,istate) ) * (one_e_dm_and_grad_alpha_in_r(4,i,istate) + one_e_dm_and_grad_beta_in_r(4,i,istate))
one_e_grad_dm_squared_at_r(3,i,istate) = 2.D0 * (dm_a_grad(3,istate) + dm_b_grad(3,istate) ) * (one_e_dm_and_grad_alpha_in_r(4,i,istate) + one_e_dm_and_grad_beta_in_r(4,i,istate))
scal_prod_grad_one_e_dm_ab(i,istate) = dm_a_grad(1,istate) * dm_b_grad(1,istate) + dm_a_grad(2,istate) * dm_b_grad(2,istate) + dm_a_grad(3,istate) * dm_b_grad(3,istate)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, one_e_dm_no_core_and_grad_alpha_in_r, (4,n_points_final_grid,N_states) ]
&BEGIN_PROVIDER [double precision, one_e_dm_no_core_and_grad_beta_in_r, (4,n_points_final_grid,N_states) ]
BEGIN_DOC
! one_e_dm_no_core_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate) without core orbitals
! one_e_dm_no_core_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate) without core orbitals
! one_e_dm_no_core_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate) without core orbitals
! one_e_dm_no_core_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate) without core orbitals
! where r_i is the ith point of the grid and istate is the state number
END_DOC
implicit none
integer :: i,j,k,l,m,istate
double precision :: contrib
double precision :: r(3)
double precision, allocatable :: aos_array(:),grad_aos_array(:,:)
double precision, allocatable :: dm_a(:),dm_b(:), dm_a_grad(:,:), dm_b_grad(:,:)
allocate(dm_a(N_states),dm_b(N_states), dm_a_grad(3,N_states), dm_b_grad(3,N_states))
allocate(aos_array(ao_num),grad_aos_array(3,ao_num))
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)
!!!! Works also with the ao basis
call dens_grad_a_b_no_core_and_aos_grad_aos_at_r(r,dm_a,dm_b, dm_a_grad, dm_b_grad, aos_array, grad_aos_array)
one_e_dm_no_core_and_grad_alpha_in_r(1,i,istate) = dm_a_grad(1,istate)
one_e_dm_no_core_and_grad_alpha_in_r(2,i,istate) = dm_a_grad(2,istate)
one_e_dm_no_core_and_grad_alpha_in_r(3,i,istate) = dm_a_grad(3,istate)
one_e_dm_no_core_and_grad_alpha_in_r(4,i,istate) = dm_a(istate)
one_e_dm_no_core_and_grad_beta_in_r(1,i,istate) = dm_b_grad(1,istate)
one_e_dm_no_core_and_grad_beta_in_r(2,i,istate) = dm_b_grad(2,istate)
one_e_dm_no_core_and_grad_beta_in_r(3,i,istate) = dm_b_grad(3,istate)
one_e_dm_no_core_and_grad_beta_in_r(4,i,istate) = dm_b(istate)
enddo
enddo
END_PROVIDER

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subroutine dm_dft_alpha_beta_at_r(r,dm_a,dm_b)
implicit none
BEGIN_DOC
! input: r(1) ==> r(1) = x, r(2) = y, r(3) = z
! output : dm_a = alpha density evaluated at r(3)
! output : dm_b = beta density evaluated at r(3)
END_DOC
double precision, intent(in) :: r(3)
double precision, intent(out) :: dm_a(N_states),dm_b(N_states)
integer :: istate
double precision :: aos_array(ao_num),aos_array_bis(ao_num),u_dot_v
call give_all_aos_at_r(r,aos_array)
do istate = 1, N_states
aos_array_bis = aos_array
! alpha density
call dgemv('N',ao_num,ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),ao_num,aos_array,1,0.d0,aos_array_bis,1)
dm_a(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
! beta density
aos_array_bis = aos_array
call dgemv('N',ao_num,ao_num,1.d0,one_e_dm_beta_ao_for_dft(1,1,istate),ao_num,aos_array,1,0.d0,aos_array_bis,1)
dm_b(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
enddo
end
subroutine dm_dft_alpha_beta_and_all_aos_at_r(r,dm_a,dm_b,aos_array)
BEGIN_DOC
! input: r(1) ==> r(1) = x, r(2) = y, r(3) = z
! output : dm_a = alpha density evaluated at r
! output : dm_b = beta density evaluated at r
! output : aos_array(i) = ao(i) evaluated at r
END_DOC
implicit none
double precision, intent(in) :: r(3)
double precision, intent(out) :: dm_a(N_states),dm_b(N_states)
double precision, intent(out) :: aos_array(ao_num)
integer :: istate
double precision :: aos_array_bis(ao_num),u_dot_v
call give_all_aos_at_r(r,aos_array)
do istate = 1, N_states
aos_array_bis = aos_array
! alpha density
call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1)
dm_a(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
! beta density
aos_array_bis = aos_array
call dsymv('U',ao_num,1.d0,one_e_dm_beta_ao_for_dft(1,1,istate),size(one_e_dm_beta_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1)
dm_b(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
enddo
end
subroutine density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r(r,dm_a,dm_b, grad_dm_a, grad_dm_b, aos_array, grad_aos_array)
implicit none
BEGIN_DOC
! input:
!
! * r(1) ==> r(1) = x, r(2) = y, r(3) = z
!
! output:
!
! * dm_a = alpha density evaluated at r
! * dm_b = beta density evaluated at r
! * aos_array(i) = ao(i) evaluated at r
! * grad_dm_a(1) = X gradient of the alpha density evaluated in r
! * grad_dm_a(1) = X gradient of the beta density evaluated in r
! * grad_aos_array(1) = X gradient of the aos(i) evaluated at r
!
END_DOC
double precision, intent(in) :: r(3)
double precision, intent(out) :: dm_a(N_states),dm_b(N_states)
double precision, intent(out) :: grad_dm_a(3,N_states),grad_dm_b(3,N_states)
double precision, intent(out) :: grad_aos_array(3,ao_num)
integer :: i,j,istate
double precision :: aos_array(ao_num),aos_array_bis(ao_num),u_dot_v
double precision :: aos_grad_array(ao_num,3), aos_grad_array_bis(ao_num,3)
call give_all_aos_and_grad_at_r(r,aos_array,grad_aos_array)
do i = 1, ao_num
do j = 1, 3
aos_grad_array(i,j) = grad_aos_array(j,i)
enddo
enddo
do istate = 1, N_states
! alpha density
! aos_array_bis = \rho_ao * aos_array
call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1)
dm_a(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i)
grad_dm_a(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num)
grad_dm_a(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num)
grad_dm_a(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num)
! aos_grad_array_bis = \rho_ao * aos_grad_array
! beta density
call dsymv('U',ao_num,1.d0,one_e_dm_beta_ao_for_dft(1,1,istate),size(one_e_dm_beta_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1)
dm_b(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i)
grad_dm_b(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num)
grad_dm_b(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num)
grad_dm_b(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num)
! aos_grad_array_bis = \rho_ao * aos_grad_array
enddo
grad_dm_a *= 2.d0
grad_dm_b *= 2.d0
end
subroutine density_and_grad_lapl_alpha_beta_and_all_aos_and_grad_aos_at_r(r,dm_a,dm_b, grad_dm_a, grad_dm_b, lapl_dm_a, lapl_dm_b, aos_array, grad_aos_array, lapl_aos_array)
implicit none
BEGIN_DOC
! input:
!
! * r(1) ==> r(1) = x, r(2) = y, r(3) = z
!
! output:
!
! * dm_a = alpha density evaluated at r
! * dm_b = beta density evaluated at r
! * aos_array(i) = ao(i) evaluated at r
! * grad_dm_a(1) = X gradient of the alpha density evaluated in r
! * grad_dm_a(1) = X gradient of the beta density evaluated in r
! * grad_aos_array(1) = X gradient of the aos(i) evaluated at r
!
END_DOC
double precision, intent(in) :: r(3)
double precision, intent(out) :: dm_a(N_states),dm_b(N_states)
double precision, intent(out) :: grad_dm_a(3,N_states),grad_dm_b(3,N_states)
double precision, intent(out) :: lapl_dm_a(3,N_states),lapl_dm_b(3,N_states)
double precision, intent(out) :: grad_aos_array(3,ao_num)
double precision, intent(out) :: lapl_aos_array(3,ao_num)
integer :: i,j,istate
double precision :: aos_array(ao_num),aos_array_bis(ao_num),u_dot_v
double precision :: aos_grad_array(ao_num,3), aos_grad_array_bis(ao_num,3)
double precision :: aos_lapl_array(ao_num,3)
call give_all_aos_and_grad_and_lapl_at_r(r,aos_array,grad_aos_array,lapl_aos_array)
do i = 1, ao_num
do j = 1, 3
aos_grad_array(i,j) = grad_aos_array(j,i)
aos_lapl_array(i,j) = lapl_aos_array(j,i)
enddo
enddo
do istate = 1, N_states
! alpha density
! aos_array_bis = \rho_ao * aos_array
call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1)
dm_a(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i)
grad_dm_a(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num)
grad_dm_a(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num)
grad_dm_a(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num)
! lapl_dm(1) = \sum_i aos_lapl_array(i,1) * aos_array_bis(i)
lapl_dm_a(1,istate) = 2.d0 * u_dot_v(aos_lapl_array(1,1),aos_array_bis,ao_num)
lapl_dm_a(2,istate) = 2.d0 * u_dot_v(aos_lapl_array(1,2),aos_array_bis,ao_num)
lapl_dm_a(3,istate) = 2.d0 * u_dot_v(aos_lapl_array(1,3),aos_array_bis,ao_num)
! aos_grad_array_bis(1) = \rho_ao * aos_grad_array(1)
call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_grad_array(1,1),1,0.d0,aos_grad_array_bis(1,1),1)
call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_grad_array(1,2),1,0.d0,aos_grad_array_bis(1,2),1)
call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_grad_array(1,3),1,0.d0,aos_grad_array_bis(1,3),1)
! lapl_dm(1) += \sum_i aos_grad_array(i,1) * aos_grad_array_bis(i)
lapl_dm_a(1,istate) += 2.d0 * u_dot_v(aos_grad_array(1,1),aos_grad_array_bis,ao_num)
lapl_dm_a(2,istate) += 2.d0 * u_dot_v(aos_grad_array(1,2),aos_grad_array_bis,ao_num)
lapl_dm_a(3,istate) += 2.d0 * u_dot_v(aos_grad_array(1,3),aos_grad_array_bis,ao_num)
! beta density
call dsymv('U',ao_num,1.d0,one_e_dm_beta_ao_for_dft(1,1,istate),size(one_e_dm_beta_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1)
dm_b(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i)
grad_dm_b(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num)
grad_dm_b(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num)
grad_dm_b(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num)
! lapl_dm(1) = \sum_i aos_lapl_array(i,1) * aos_array_bis(i)
lapl_dm_b(1,istate) = 2.d0 * u_dot_v(aos_lapl_array(1,1),aos_array_bis,ao_num)
lapl_dm_b(2,istate) = 2.d0 * u_dot_v(aos_lapl_array(1,2),aos_array_bis,ao_num)
lapl_dm_b(3,istate) = 2.d0 * u_dot_v(aos_lapl_array(1,3),aos_array_bis,ao_num)
! aos_grad_array_bis(1) = \rho_ao * aos_grad_array(1)
call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_grad_array(1,1),1,0.d0,aos_grad_array_bis(1,1),1)
call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_grad_array(1,2),1,0.d0,aos_grad_array_bis(1,2),1)
call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_grad_array(1,3),1,0.d0,aos_grad_array_bis(1,3),1)
! lapl_dm(1) += \sum_i aos_grad_array(i,1) * aos_grad_array_bis(i)
lapl_dm_b(1,istate) += 2.d0 * u_dot_v(aos_grad_array(1,1),aos_grad_array_bis,ao_num)
lapl_dm_b(2,istate) += 2.d0 * u_dot_v(aos_grad_array(1,2),aos_grad_array_bis,ao_num)
lapl_dm_b(3,istate) += 2.d0 * u_dot_v(aos_grad_array(1,3),aos_grad_array_bis,ao_num)
enddo
grad_dm_a *= 2.d0
grad_dm_b *= 2.d0
end
subroutine dm_dft_alpha_beta_no_core_at_r(r,dm_a,dm_b)
implicit none
BEGIN_DOC
! input: r(1) ==> r(1) = x, r(2) = y, r(3) = z
! output : dm_a = alpha density evaluated at r(3) without the core orbitals
! output : dm_b = beta density evaluated at r(3) without the core orbitals
END_DOC
double precision, intent(in) :: r(3)
double precision, intent(out) :: dm_a(N_states),dm_b(N_states)
integer :: istate
double precision :: aos_array(ao_num),aos_array_bis(ao_num),u_dot_v
call give_all_aos_at_r(r,aos_array)
do istate = 1, N_states
aos_array_bis = aos_array
! alpha density
call dgemv('N',ao_num,ao_num,1.d0,one_e_dm_alpha_ao_for_dft_no_core(1,1,istate),ao_num,aos_array,1,0.d0,aos_array_bis,1)
dm_a(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
! beta density
aos_array_bis = aos_array
call dgemv('N',ao_num,ao_num,1.d0,one_e_dm_beta_ao_for_dft_no_core(1,1,istate),ao_num,aos_array,1,0.d0,aos_array_bis,1)
dm_b(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
enddo
end
subroutine dens_grad_a_b_no_core_and_aos_grad_aos_at_r(r,dm_a,dm_b, grad_dm_a, grad_dm_b, aos_array, grad_aos_array)
implicit none
BEGIN_DOC
! input:
!
! * r(1) ==> r(1) = x, r(2) = y, r(3) = z
!
! output:
!
! * dm_a = alpha density evaluated at r without the core orbitals
! * dm_b = beta density evaluated at r without the core orbitals
! * aos_array(i) = ao(i) evaluated at r without the core orbitals
! * grad_dm_a(1) = X gradient of the alpha density evaluated in r without the core orbitals
! * grad_dm_a(1) = X gradient of the beta density evaluated in r without the core orbitals
! * grad_aos_array(1) = X gradient of the aos(i) evaluated at r
!
END_DOC
double precision, intent(in) :: r(3)
double precision, intent(out) :: dm_a(N_states),dm_b(N_states)
double precision, intent(out) :: grad_dm_a(3,N_states),grad_dm_b(3,N_states)
double precision, intent(out) :: grad_aos_array(3,ao_num)
integer :: i,j,istate
double precision :: aos_array(ao_num),aos_array_bis(ao_num),u_dot_v
double precision :: aos_grad_array(ao_num,3), aos_grad_array_bis(ao_num,3)
call give_all_aos_and_grad_at_r(r,aos_array,grad_aos_array)
do i = 1, ao_num
do j = 1, 3
aos_grad_array(i,j) = grad_aos_array(j,i)
enddo
enddo
do istate = 1, N_states
! alpha density
! aos_array_bis = \rho_ao * aos_array
call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft_no_core(1,1,istate),size(one_e_dm_alpha_ao_for_dft_no_core,1),aos_array,1,0.d0,aos_array_bis,1)
dm_a(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i)
grad_dm_a(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num)
grad_dm_a(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num)
grad_dm_a(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num)
! aos_grad_array_bis = \rho_ao * aos_grad_array
! beta density
call dsymv('U',ao_num,1.d0,one_e_dm_beta_ao_for_dft_no_core(1,1,istate),size(one_e_dm_beta_ao_for_dft_no_core,1),aos_array,1,0.d0,aos_array_bis,1)
dm_b(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i)
grad_dm_b(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num)
grad_dm_b(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num)
grad_dm_b(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num)
! aos_grad_array_bis = \rho_ao * aos_grad_array
enddo
grad_dm_a *= 2.d0
grad_dm_b *= 2.d0
end