added attachment orbitals

src/determinants/density_matrix.irp.f

@@ -493,3 +493,101 @@ subroutine get_occupation_from_dets(istate,occupation)
   enddo
 end
 
+BEGIN_PROVIDER [double precision, difference_dm, (mo_num, mo_num, N_states)]
+ implicit none
+ BEGIN_DOC
+! difference_dm(i,j,istate) = dm(i,j,1) - dm(i,j,istate)
+ END_DOC
+ integer :: istate
+ do istate = 1, N_states
+   difference_dm(:,:,istate) =  one_e_dm_mo_alpha(:,:,1) + one_e_dm_mo_beta(:,:,1) & 
+                             - (one_e_dm_mo_alpha(:,:,istate) + one_e_dm_mo_beta(:,:,istate))
+ enddo
+END_PROVIDER 
+
+ BEGIN_PROVIDER [double precision, difference_dm_eigvect, (mo_num, mo_num, N_states) ]
+&BEGIN_PROVIDER [double precision, difference_dm_eigval, (mo_num,  N_states) ]
+ implicit none
+ BEGIN_DOC
+! eigenvalues and eigevenctors of the difference_dm
+ END_DOC
+ integer :: istate,i
+ do istate = 2, N_states
+  call lapack_diag(difference_dm_eigval(1,istate),difference_dm_eigvect(1,1,istate)& 
+                  ,difference_dm(1,1,istate),mo_num,mo_num)
+  print*,'Eigenvalues of difference_dm for state ',istate
+  do i = 1, mo_num
+   print*,i,difference_dm_eigval(i,istate)
+  enddo
+ enddo
+END_PROVIDER 
+
+ BEGIN_PROVIDER [ integer         , n_attachment,  (N_states)]
+&BEGIN_PROVIDER [ integer         , n_dettachment, (N_states)]
+&BEGIN_PROVIDER [ integer         , list_attachment,  (mo_num,N_states)]
+&BEGIN_PROVIDER [ integer         , list_dettachment, (mo_num,N_states)]
+ implicit none
+ integer :: i,istate
+ integer :: list_attachment_tmp(mo_num)
+ n_attachment = 0
+ n_dettachment = 0
+ do istate = 2, N_states
+  do i = 1, mo_num
+   if(difference_dm_eigval(i,istate).lt.0.d0)then ! dettachment_orbitals
+    n_dettachment(istate) += 1
+    list_dettachment(n_dettachment(istate),istate) = i ! they are already sorted 
+   else
+    n_attachment(istate) += 1
+    list_attachment_tmp(n_attachment(istate)) = i ! they are not sorted 
+   endif
+  enddo
+  ! sorting the attachment
+  do i = 0, n_attachment(istate) - 1
+   list_attachment(i+1,istate) = list_attachment_tmp(n_attachment(istate) - i)
+  enddo
+ enddo
+ 
+END_PROVIDER 
+
+ BEGIN_PROVIDER [ double precision,  attachment_numbers_sorted,  (mo_num, N_states)]
+&BEGIN_PROVIDER [ double precision,  dettachment_numbers_sorted, (mo_num, N_states)]
+ implicit none
+ integer :: i,istate
+ do istate = 2, N_states
+  print*,'dettachment'
+  do i = 1, n_dettachment(istate)
+   dettachment_numbers_sorted(i,istate) = difference_dm_eigval(list_dettachment(i,istate),istate)
+   print*,i,list_dettachment(i,istate),dettachment_numbers_sorted(i,istate)
+  enddo
+  print*,'attachment'
+  do i = 1, n_attachment(istate)
+   attachment_numbers_sorted(i,istate) = difference_dm_eigval(list_attachment(i,istate),istate)
+   print*,i,list_attachment(i,istate),attachment_numbers_sorted(i,istate)
+  enddo
+ enddo
+ END_PROVIDER 
+
+ BEGIN_PROVIDER [ double precision,  attachment_orbitals, (ao_num, mo_num, N_states)]
+&BEGIN_PROVIDER [ double precision, dettachment_orbitals, (ao_num, mo_num, N_states)]
+ implicit none
+ integer :: i,j,k,istate
+ attachment_orbitals = 0.d0
+ dettachment_orbitals = 0.d0
+ do istate = 2, N_states
+   do i = 1, n_dettachment(istate)
+    do j = 1, mo_num
+     do k = 1, ao_num
+      dettachment_orbitals(k,list_dettachment(i,istate),istate) += mo_coef(k,j) * difference_dm_eigvect(j,list_dettachment(i,istate),istate) 
+     enddo
+    enddo
+   enddo
+   do i = 1, n_attachment(istate)
+    do j = 1, mo_num
+     do k = 1, ao_num
+      attachment_orbitals(k,i,istate) += mo_coef(k,j) * difference_dm_eigvect(j,list_attachment(i,istate),istate) 
+     enddo
+    enddo
+   enddo
+ enddo
+
+END_PROVIDER 

src/determinants/dipole_moments.irp.f

@@ -26,10 +26,10 @@
   enddo
  enddo
  
-! print*,'electron part for z_dipole = ',z_dipole_moment
+ print*,'electron part for z_dipole = ',z_dipole_moment
-! print*,'electron part for y_dipole = ',y_dipole_moment
+ print*,'electron part for y_dipole = ',y_dipole_moment
-! print*,'electron part for x_dipole = ',x_dipole_moment
+ print*,'electron part for x_dipole = ',x_dipole_moment
-! 
+ 
  nuclei_part_z = 0.d0
  nuclei_part_y = 0.d0
  nuclei_part_x = 0.d0
@@ -38,10 +38,10 @@
   nuclei_part_y += nucl_charge(i) * nucl_coord(i,2) 
   nuclei_part_x += nucl_charge(i) * nucl_coord(i,1) 
  enddo
-! print*,'nuclei   part for z_dipole = ',nuclei_part_z
+ print*,'nuclei   part for z_dipole = ',nuclei_part_z
-! print*,'nuclei   part for y_dipole = ',nuclei_part_y
+ print*,'nuclei   part for y_dipole = ',nuclei_part_y
-! print*,'nuclei   part for x_dipole = ',nuclei_part_x
+ print*,'nuclei   part for x_dipole = ',nuclei_part_x
-!
+
  do istate = 1, N_states
   z_dipole_moment(istate) += nuclei_part_z
   y_dipole_moment(istate) += nuclei_part_y

src/tc_bi_ortho/tc_bi_ortho_prop.irp.f

@@ -34,4 +34,19 @@ subroutine test
  do i= 1, 3
   print*,tc_bi_ortho_dipole(i,1)
  enddo
+ integer, allocatable           :: occ(:,:)
+ integer                        :: n_occ_ab(2)
+ allocate(occ(N_int*bit_kind_size,2))
+ call bitstring_to_list_ab(ref_bitmask, occ, n_occ_ab, N_int)
+ integer :: ispin,j,jorb
+ double precision :: accu
+ accu = 0.d0
+ do ispin=1, 2
+  do i = 1, n_occ_ab(ispin)
+   jorb = occ(i,ispin)
+   accu += mo_bi_orth_bipole_z(jorb,jorb)
+  enddo
+ enddo
+ print*,'accu = ',accu
+ 
 end

src/tc_bi_ortho/tc_prop.irp.f

@@ -90,6 +90,7 @@
    enddo
   enddo
  enddo
+ print*,'tc_bi_ortho_dipole(3) elec = ',tc_bi_ortho_dipole(3,1)
 
  nuclei_part = 0.d0
  do m = 1, 3

src/tools/attachement_orb.irp.f

@@ -0,0 +1,168 @@
+program molden_detachment_attachment
+ implicit none
+ read_wf=.True.
+ touch read_wf
+ call molden_attachment
+end
+
+subroutine molden_attachment
+  implicit none
+  BEGIN_DOC
+  ! Produces a Molden file
+  END_DOC
+  character*(128)                :: output
+  integer                        :: i_unit_output,getUnitAndOpen
+  integer                        :: i,j,k,l
+  double precision, parameter :: a0 = 0.529177249d0
+
+  PROVIDE ezfio_filename
+
+  output=trim(ezfio_filename)//'.attachement.mol'
+  print*,'output = ',trim(output)
+
+  i_unit_output = getUnitAndOpen(output,'w')
+
+  write(i_unit_output,'(A)') '[Molden Format]'
+
+  write(i_unit_output,'(A)') '[Atoms] Angs'
+  do i = 1, nucl_num
+    write(i_unit_output,'(A2,2X,I4,2X,I4,3(2X,F15.10))')                   &
+        trim(element_name(int(nucl_charge(i)))),                     &
+        i,                                                           &
+        int(nucl_charge(i)),                                         &
+        nucl_coord(i,1)*a0, nucl_coord(i,2)*a0, nucl_coord(i,3)*a0
+  enddo
+
+  write(i_unit_output,'(A)') '[GTO]'
+
+  character*(1)                  :: character_shell
+  integer                        :: i_shell,i_prim,i_ao
+  integer                        :: iorder(ao_num)
+  integer                        :: nsort(ao_num)
+
+  i_shell = 0
+  i_prim = 0
+  do i=1,nucl_num
+    write(i_unit_output,*) i, 0
+    do j=1,nucl_num_shell_aos(i)
+      i_shell +=1
+      i_ao = nucl_list_shell_aos(i,j)
+      character_shell = trim(ao_l_char(i_ao))
+      write(i_unit_output,*) character_shell, ao_prim_num(i_ao), '1.00'
+      do k = 1, ao_prim_num(i_ao)
+        i_prim +=1
+        write(i_unit_output,'(ES20.10,2X,ES20.10)') ao_expo(i_ao,k), ao_coef(i_ao,k)
+      enddo
+      l = i_ao
+      do while ( ao_l(l) == ao_l(i_ao) )
+        nsort(l) = i*10000 + j*100
+        l += 1
+        if (l > ao_num) exit
+      enddo
+    enddo
+    write(i_unit_output,*)''
+  enddo
+
+
+  do i=1,ao_num
+    iorder(i) = i
+    ! p
+    if      ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 0 )) then
+      nsort(i) += 1
+    else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 0 )) then
+      nsort(i) += 2
+    else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 1 )) then
+      nsort(i) += 3
+    ! d
+    else if ((ao_power(i,1) == 2 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 0 )) then
+      nsort(i) += 1
+    else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 2 ).and.(ao_power(i,3) == 0 )) then
+      nsort(i) += 2
+    else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 2 )) then
+      nsort(i) += 3
+    else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 0 )) then
+      nsort(i) += 4
+    else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 1 )) then
+      nsort(i) += 5
+    else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 1 )) then
+      nsort(i) += 6
+    ! f
+    else if ((ao_power(i,1) == 3 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 0 )) then
+      nsort(i) += 1
+    else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 3 ).and.(ao_power(i,3) == 0 )) then
+      nsort(i) += 2
+    else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 3 )) then
+      nsort(i) += 3
+    else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 2 ).and.(ao_power(i,3) == 0 )) then
+      nsort(i) += 4
+    else if ((ao_power(i,1) == 2 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 0 )) then
+      nsort(i) += 5
+    else if ((ao_power(i,1) == 2 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 1 )) then
+      nsort(i) += 6
+    else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 2 )) then
+      nsort(i) += 7
+    else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 2 )) then
+      nsort(i) += 8
+    else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 2 ).and.(ao_power(i,3) == 1 )) then
+      nsort(i) += 9
+    else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 1 )) then
+      nsort(i) += 10
+    ! g
+    else if ((ao_power(i,1) == 4 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 0 )) then
+      nsort(i) += 1
+    else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 4 ).and.(ao_power(i,3) == 0 )) then
+      nsort(i) += 2
+    else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 4 )) then
+      nsort(i) += 3
+    else if ((ao_power(i,1) == 3 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 0 )) then
+      nsort(i) += 4
+    else if ((ao_power(i,1) == 3 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 1 )) then
+      nsort(i) += 5
+    else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 3 ).and.(ao_power(i,3) == 0 )) then
+      nsort(i) += 6
+    else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 3 ).and.(ao_power(i,3) == 1 )) then
+      nsort(i) += 7
+    else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 3 )) then
+      nsort(i) += 8
+    else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 3 )) then
+      nsort(i) += 9
+    else if ((ao_power(i,1) == 2 ).and.(ao_power(i,2) == 2 ).and.(ao_power(i,3) == 0 )) then
+      nsort(i) += 10
+    else if ((ao_power(i,1) == 2 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 2 )) then
+      nsort(i) += 11
+    else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 2 ).and.(ao_power(i,3) == 2 )) then
+      nsort(i) += 12
+    else if ((ao_power(i,1) == 2 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 1 )) then
+      nsort(i) += 13
+    else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 2 ).and.(ao_power(i,3) == 1 )) then
+      nsort(i) += 14
+    else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 2 )) then
+      nsort(i) += 15
+    endif
+  enddo
+
+  call isort(nsort,iorder,ao_num)
+  write(i_unit_output,'(A)') '[MO]'
+  integer :: istate
+  istate = 2
+   do i=1,n_dettachment(istate)
+     write (i_unit_output,*) 'Sym= 1'
+     write (i_unit_output,*) 'Ene=', dettachment_numbers_sorted(i,istate)
+     write (i_unit_output,*) 'Spin= Alpha'
+     write (i_unit_output,*) 'Occup=', dettachment_numbers_sorted(i,istate)
+     do j=1,ao_num
+       write(i_unit_output, '(I6,2X,ES20.10)') j, dettachment_orbitals(iorder(j),i,istate)
+     enddo
+   enddo
+   do i=1,n_attachment(istate)
+     write (i_unit_output,*) 'Sym= 1'
+     write (i_unit_output,*) 'Ene=', attachment_numbers_sorted(i,istate)
+     write (i_unit_output,*) 'Spin= Alpha'
+     write (i_unit_output,*) 'Occup=', attachment_numbers_sorted(i,istate)
+     do j=1,ao_num
+       write(i_unit_output, '(I6,2X,ES20.10)') j, attachment_orbitals(iorder(j),i,istate)
+     enddo
+   enddo
+  close(i_unit_output)
+end
+