added some stuffs for foboscf

src/bitmask/modify_bitmasks.irp.f

@@ -143,10 +143,10 @@ subroutine print_generators_bitmasks_holes
      key_tmp(j,1) = generators_bitmask(j,1,i)
      key_tmp(j,2) = generators_bitmask(j,2,i)
    enddo
-   print*,''
+!   print*,''
-   print*,'index hole  = ',i
+!   print*,'index hole  = ',i
-   call print_det(key_tmp,N_int)
+!   call print_det(key_tmp,N_int)
-   print*,''
+!   print*,''
  enddo
  deallocate(key_tmp)
 

src/cas_based_on_top/example.irp.f

@@ -5,37 +5,39 @@ subroutine write_on_top_in_real_space
 ! This routines is a simple example of how to plot the on-top pair density on a simple 1D grid 
  END_DOC
  double precision :: zmax,dz,r(3),on_top_in_r,total_density,zcenter,dist
+ double precision :: core_dens, inact_dens,act_dens(2,1)
 
  integer :: nz,i,istate
  character*(128)                :: output
  integer                        :: i_unit_output,getUnitAndOpen
  PROVIDE ezfio_filename
  output=trim(ezfio_filename)//'.on_top'
- print*,'output = ',trim(output)                                                                                         
+ print*,'output = ',trim(output)
  i_unit_output = getUnitAndOpen(output,'w')
 
 
- zmax = 2.0d0
+ zmax = 5.0d0
  print*,'nucl_coord(1,3) = ',nucl_coord(1,3)
  print*,'nucl_coord(2,3) = ',nucl_coord(2,3)
  dist = dabs(nucl_coord(1,3) - nucl_coord(2,3))
- zmax += dist 
+ zmax += dist
  zcenter = (nucl_coord(1,3) + nucl_coord(2,3))*0.5d0
  print*,'zcenter = ',zcenter
  print*,'zmax    = ',zmax
  nz = 1000
  dz = zmax / dble(nz)
- r(:) = 0.d0 
+ r(:) = 0.d0
- r(3) = zcenter -zmax * 0.5d0 
+ r(3) = zcenter -zmax * 0.5d0                                                                                                                                          
  print*,'r(3)    = ',r(3)
  istate = 1
+
+  write(i_unit_output,*)" z,    on-top(z),    n(z) "
  do i = 1, nz
   call give_on_top_in_r_one_state(r,istate,on_top_in_r)
-  call give_cas_density_in_r(r,total_density)
+  call give_cas_density_in_r(core_dens,inact_dens,act_dens,total_density,r)
   write(i_unit_output,*)r(3),on_top_in_r,total_density
   r(3) += dz
  enddo
 
-
 end
 

src/dft_utils_in_r/dm_in_r_routines.irp.f

@@ -110,6 +110,62 @@ end
    grad_dm_b *= 2.d0
  end
 
+ subroutine density_and_grad_alpha_beta(r,dm_a,dm_b, grad_dm_a, grad_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
+! * dm_b = beta  density 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
+!
+ 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              :: 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)

src/scf_utils/EZFIO.cfg

@@ -51,3 +51,10 @@ doc: If true, leave untouched all the orbitals defined as core and optimize all
 interface: ezfio,provider,ocaml
 default: False
 
+
+[no_oa_or_av_opt]
+type: logical
+doc: If true, you set to zero all Fock elements between the orbital set to active and all the other orbitals 
+interface: ezfio,provider,ocaml
+default: False
+

src/scf_utils/diagonalize_fock.irp.f

@@ -31,6 +31,27 @@ BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_num)
       enddo
      enddo
    endif
+   if(no_oa_or_av_opt)then
+     do i = 1, n_act_orb
+       iorb = list_act(i)
+       do j = 1, n_inact_orb
+         jorb = list_inact(j)
+         F(iorb,jorb) = 0.d0
+         F(jorb,iorb) = 0.d0
+       enddo
+       do j = 1, n_virt_orb
+         jorb = list_virt(j)
+         F(iorb,jorb) = 0.d0
+         F(jorb,iorb) = 0.d0
+       enddo
+       do j = 1, n_core_orb
+         jorb = list_core(j)
+         F(iorb,jorb) = 0.d0
+         F(jorb,iorb) = 0.d0                                                                                                                 
+       enddo
+     enddo
+   endif
+
 
    ! Insert level shift here
    do i = elec_beta_num+1, elec_alpha_num

src/scf_utils/fock_matrix.irp.f

@@ -92,6 +92,27 @@
      enddo
    endif
 
+   if(no_oa_or_av_opt)then
+     do i = 1, n_act_orb
+       iorb = list_act(i)
+       do j = 1, n_inact_orb
+         jorb = list_inact(j)
+         Fock_matrix_mo(iorb,jorb) = 0.d0
+         Fock_matrix_mo(jorb,iorb) = 0.d0
+       enddo
+       do j = 1, n_virt_orb
+         jorb = list_virt(j)
+         Fock_matrix_mo(iorb,jorb) = 0.d0
+         Fock_matrix_mo(jorb,iorb) = 0.d0
+       enddo
+       do j = 1, n_core_orb
+         jorb = list_core(j)
+         Fock_matrix_mo(iorb,jorb) = 0.d0
+         Fock_matrix_mo(jorb,iorb) = 0.d0                                                                                                                 
+       enddo
+     enddo
+   endif
+
 END_PROVIDER