added no core densities

ocaml/.gitignore

@@ -13,19 +13,21 @@ Input_davidson.ml
 Input_density_for_dft.ml
 Input_determinants.ml
 Input_dft_keywords.ml
+Input_dft_mu_of_r.ml
 Input_dressing.ml
-<<<<<<< HEAD
 Input_firth_order_der.ml
 Input_ijkl_ints_in_r3.ml
-=======
->>>>>>> 1f647c595d643cf44700972bdf2363b557091c8f
 Input_mo_one_e_ints.ml
 Input_mo_two_e_erf_ints.ml
 Input_mo_two_e_ints.ml
+Input_mu_of_r_ints.ml
+Input_mu_of_r.ml
 Input_nuclei.ml
 Input_perturbation.ml
 Input_pseudo.ml
+Input_rsdft_ecmd.ml
 Input_scf_utils.ml
+Input_two_body_dm.ml
 qp_create_ezfio
 qp_create_ezfio.native
 qp_edit

src/density_for_dft/density_for_dft.irp.f

@@ -21,8 +21,9 @@ BEGIN_PROVIDER [double precision, one_e_dm_mo_alpha_for_dft, (mo_num,mo_num, N_s
  endif
  
  if(no_core_density .EQ. "no_core_dm")then
-  integer :: i,j
+  integer :: ii,i,j
-  do i = 1, n_core_orb
+  do ii = 1, n_core_orb
+   i = list_core(ii)
    do j = 1, mo_num
     one_e_dm_mo_alpha_for_dft(j,i,:) = 0.d0
     one_e_dm_mo_alpha_for_dft(i,j,:) = 0.d0
@@ -55,8 +56,9 @@ BEGIN_PROVIDER [double precision, one_e_dm_mo_beta_for_dft, (mo_num,mo_num, N_st
  endif
 
  if(no_core_density .EQ. "no_core_dm")then
-  integer :: i,j
+  integer :: ii,i,j
-  do i = 1, n_core_orb
+  do ii = 1, n_core_orb
+   i = list_core(ii)
    do j = 1, mo_num
     one_e_dm_mo_beta_for_dft(j,i,:) = 0.d0
     one_e_dm_mo_beta_for_dft(i,j,:) = 0.d0
@@ -119,3 +121,65 @@ END_PROVIDER
   one_body_dm_mo_beta_one_det(i,i, 1:N_states) = 1.d0
  enddo
 END_PROVIDER
+
+
+
+
+BEGIN_PROVIDER [double precision, one_e_dm_mo_alpha_for_dft_no_core, (mo_num,mo_num, N_states)]
+ implicit none
+ BEGIN_DOC
+! density matrix for alpha electrons in the MO basis without the core orbitals
+ END_DOC
+ one_e_dm_mo_alpha_for_dft_no_core = one_e_dm_mo_alpha_for_dft 
+
+ integer :: ii,i,j
+ do ii = 1, n_core_orb
+  i = list_core(ii)
+  do j = 1, mo_num
+   one_e_dm_mo_alpha_for_dft_no_core(j,i,:) = 0.d0
+   one_e_dm_mo_alpha_for_dft_no_core(i,j,:) = 0.d0
+  enddo
+ enddo
+
+END_PROVIDER
+
+BEGIN_PROVIDER [double precision, one_e_dm_mo_beta_for_dft_no_core, (mo_num,mo_num, N_states)]
+ implicit none
+ BEGIN_DOC
+! density matrix for beta  electrons in the MO basis without the core orbitals 
+ END_DOC
+ one_e_dm_mo_beta_for_dft_no_core = one_e_dm_mo_beta_for_dft 
+ integer :: ii,i,j
+ do ii = 1, n_core_orb
+  i = list_core(ii)
+  do j = 1, mo_num
+   one_e_dm_mo_beta_for_dft_no_core(j,i,:) = 0.d0
+   one_e_dm_mo_beta_for_dft_no_core(i,j,:) = 0.d0
+  enddo
+ enddo
+END_PROVIDER
+
+ BEGIN_PROVIDER [ double precision, one_e_dm_alpha_ao_for_dft_no_core, (ao_num,ao_num,N_states) ]
+&BEGIN_PROVIDER [ double precision, one_e_dm_beta_ao_for_dft_no_core, (ao_num,ao_num,N_states) ]
+ BEGIN_DOC
+! one body density matrix on the AO basis based on one_e_dm_mo_alpha_for_dft_no_core
+ END_DOC
+ implicit none
+ integer :: istate
+ double precision :: mo_alpha,mo_beta
+
+ one_e_dm_alpha_ao_for_dft_no_core = 0.d0
+ one_e_dm_beta_ao_for_dft_no_core = 0.d0
+ do istate = 1, N_states
+  call mo_to_ao_no_overlap( one_e_dm_mo_alpha_for_dft_no_core(1,1,istate), &
+                            size(one_e_dm_mo_alpha_for_dft_no_core,1),     &
+                            one_e_dm_alpha_ao_for_dft_no_core(1,1,istate), &
+                            size(one_e_dm_alpha_ao_for_dft_no_core,1) )
+  call mo_to_ao_no_overlap( one_e_dm_mo_beta_for_dft_no_core(1,1,istate), &
+                            size(one_e_dm_mo_beta_for_dft_no_core,1),     &
+                            one_e_dm_beta_ao_for_dft_no_core(1,1,istate), &
+                            size(one_e_dm_beta_ao_for_dft_no_core,1) )
+ enddo
+
+END_PROVIDER
+

src/dft_utils_in_r/dm_in_r.irp.f

@@ -109,6 +109,90 @@ end
    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
@@ -209,3 +293,44 @@ END_PROVIDER
  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
+
+