added tc spin density

src/tc_bi_ortho/spin_mulliken.irp.f

@@ -0,0 +1,106 @@
+
+BEGIN_PROVIDER [double precision, tc_spin_population, (ao_num,ao_num,N_states)]
+ implicit none
+ integer :: i,j,istate
+ BEGIN_DOC
+! spin population on the ao basis :
+! tc_spin_population(i,j) = rho_AO(alpha)(i,j) - rho_AO(beta)(i,j) * <AO_i|AO_j>
+ END_DOC
+ tc_spin_population = 0.d0
+ do istate = 1, N_states
+  do i = 1, ao_num
+   do j = 1, ao_num
+    tc_spin_population(j,i,istate) = tc_spin_transition_matrix_ao(j,i,istate,istate) * ao_overlap(j,i)
+   enddo
+  enddo
+ enddo
+END_PROVIDER
+
+ BEGIN_PROVIDER [double precision, tc_spin_population_angular_momentum, (0:ao_l_max,N_states)]
+&BEGIN_PROVIDER [double precision, tc_spin_population_angular_momentum_per_atom, (0:ao_l_max,nucl_num,N_states)]
+ implicit none
+ integer :: i,istate
+ double precision :: accu
+ tc_spin_population_angular_momentum = 0.d0
+ tc_spin_population_angular_momentum_per_atom = 0.d0
+ do istate = 1, N_states
+  do i = 1,  ao_num
+   tc_spin_population_angular_momentum(ao_l(i),istate) += tc_spin_gross_orbital_product(i,istate)
+   tc_spin_population_angular_momentum_per_atom(ao_l(i),ao_nucl(i),istate) += tc_spin_gross_orbital_product(i,istate)
+  enddo
+ enddo
+
+END_PROVIDER 
+
+
+BEGIN_PROVIDER [double precision, tc_spin_gross_orbital_product, (ao_num,N_states)]
+ implicit none
+ tc_spin_gross_orbital_product = 0.d0
+ integer :: i,j,istate
+ BEGIN_DOC
+! gross orbital product for the spin population
+ END_DOC
+ do istate = 1, N_states
+  do i = 1, ao_num
+   do j = 1, ao_num
+    tc_spin_gross_orbital_product(i,istate) += tc_spin_population(j,i,istate)
+   enddo
+  enddo
+ enddo
+
+END_PROVIDER
+
+BEGIN_PROVIDER [double precision, tc_mulliken_spin_densities, (nucl_num,N_states)]
+ implicit none
+ integer :: i,j,istate
+ BEGIN_DOC
+!ATOMIC SPIN POPULATION (ALPHA MINUS BETA)
+ END_DOC
+ tc_mulliken_spin_densities = 0.d0
+ do istate = 1, N_states
+  do i = 1, ao_num
+   tc_mulliken_spin_densities(ao_nucl(i),istate) += tc_spin_gross_orbital_product(i,istate)
+  enddo
+ enddo
+
+END_PROVIDER
+
+subroutine tc_print_mulliken_sd
+ implicit none
+ double precision :: accu
+ integer :: i
+ integer :: j
+ print*,'Mulliken spin densities'
+ accu= 0.d0
+ do i = 1, nucl_num
+  print*,i,nucl_charge(i),tc_mulliken_spin_densities(i,1)
+  accu += tc_mulliken_spin_densities(i,1)
+ enddo
+ print*,'Sum of Mulliken SD = ',accu
+ print*,'AO SPIN POPULATIONS'
+ accu = 0.d0
+ do i = 1, ao_num
+  accu += tc_spin_gross_orbital_product(i,1)
+  write(*,'(1X,I3,1X,A4,1X,I2,1X,A4,1X,F10.7)')i,trim(element_name(int(nucl_charge(ao_nucl(i))))),ao_nucl(i),trim(l_to_character(ao_l(i))),tc_spin_gross_orbital_product(i,1)
+ enddo
+ print*,'sum = ',accu
+ accu = 0.d0
+ print*,'Angular momentum analysis'
+ do i = 0,  ao_l_max
+  accu += tc_spin_population_angular_momentum(i,1)
+  print*,' ',trim(l_to_character(i)),tc_spin_population_angular_momentum(i,1)
+ print*,'sum = ',accu
+ enddo
+ print*,'Angular momentum analysis per atom'
+ print*,'Angular momentum analysis'
+ do j = 1,nucl_num
+  accu = 0.d0
+  do i = 0,  ao_l_max
+   accu += tc_spin_population_angular_momentum_per_atom(i,j,1)
+   write(*,'(1X,I3,1X,A4,1X,A4,1X,F10.7)')j,trim(element_name(int(nucl_charge(j)))),trim(l_to_character(i)),tc_spin_population_angular_momentum_per_atom(i,j,1)
+   print*,'sum = ',accu
+  enddo
+ enddo
+
+end
+

src/tc_bi_ortho/tc_natorb.irp.f

@@ -21,7 +21,7 @@
 
   allocate(dm_tmp(mo_num,mo_num), fock_diag(mo_num))
 
-  dm_tmp(:,:) = -tc_transition_matrix(:,:,1,1)
+  dm_tmp(1:mo_num,1:mo_num) = -tc_transition_matrix_mo(1:mo_num,1:mo_num,1,1)
 
   print *, ' dm_tmp'
   do i = 1, mo_num

src/tc_bi_ortho/tc_prop.irp.f

@@ -1,8 +1,11 @@
 
-BEGIN_PROVIDER [ double precision, tc_transition_matrix, (mo_num, mo_num,N_states,N_states) ]
+ BEGIN_PROVIDER [ double precision, tc_transition_matrix_mo_beta, (mo_num, mo_num,N_states,N_states) ]
+&BEGIN_PROVIDER [ double precision, tc_transition_matrix_mo_alpha, (mo_num, mo_num,N_states,N_states) ]
  implicit none
  BEGIN_DOC
- ! tc_transition_matrix(p,h,istate,jstate) = <Chi_istate| a^\dagger_p a_h |Phi_jstate>
+ ! tc_transition_matrix_mo_alpha(p,h,istate,jstate) = <Chi_istate| a^\dagger_p,alpha a_h,alpha |Phi_jstate>
+ !
+ ! tc_transition_matrix_mo_beta(p,h,istate,jstate) = <Chi_istate| a^\dagger_p,beta a_h,beta |Phi_jstate>
  !
  ! where <Chi_istate| and |Phi_jstate> are the left/right eigenvectors on a bi-ortho basis
  END_DOC
@@ -11,43 +14,65 @@ BEGIN_PROVIDER [ double precision, tc_transition_matrix, (mo_num, mo_num,N_state
  integer, allocatable           :: occ(:,:)
  integer                        :: n_occ_ab(2),degree,exc(0:2,2,2)
  allocate(occ(N_int*bit_kind_size,2))
- tc_transition_matrix = 0.d0
+ tc_transition_matrix_mo_alpha = 0.d0
- do istate = 1, N_states
+ tc_transition_matrix_mo_beta  = 0.d0
-  do jstate = 1, N_states
    do i = 1, N_det
     do j = 1, N_det
      call get_excitation_degree(psi_det(1,1,i),psi_det(1,1,j),degree,N_int)
-     if(degree.gt.1)then
+     if(degree.gt.1)cycle
-      cycle
+     do istate = 1, N_states
-     else if (degree == 0)then
+      do jstate = 1, N_states
-      call bitstring_to_list_ab(psi_det(1,1,i), occ, n_occ_ab, N_int)
+       if (degree == 0)then
-      do p = 1, n_occ_ab(1) ! browsing the alpha electrons
+        call bitstring_to_list_ab(psi_det(1,1,i), occ, n_occ_ab, N_int)
-       m = occ(p,1)
+        do p = 1, n_occ_ab(1) ! browsing the alpha electrons
-       tc_transition_matrix(m,m,istate,jstate)+= psi_l_coef_bi_ortho(i,istate) * psi_r_coef_bi_ortho(j,jstate)
+         m = occ(p,1)
-      enddo
+         tc_transition_matrix_mo_alpha(m,m,istate,jstate)+= psi_l_coef_bi_ortho(i,istate) * psi_r_coef_bi_ortho(j,jstate)
-      do p = 1, n_occ_ab(2) ! browsing the beta electrons
+        enddo
-       m = occ(p,1)
+        do p = 1, n_occ_ab(2) ! browsing the beta electrons
-       tc_transition_matrix(m,m,istate,jstate)+= psi_l_coef_bi_ortho(i,istate) * psi_r_coef_bi_ortho(j,jstate)
+         m = occ(p,1)
-      enddo
+         tc_transition_matrix_mo_beta(m,m,istate,jstate)+= psi_l_coef_bi_ortho(i,istate) * psi_r_coef_bi_ortho(j,jstate)
-     else
+        enddo
-      call get_single_excitation(psi_det(1,1,j),psi_det(1,1,i),exc,phase,N_int)
+       else
-      if (exc(0,1,1) == 1) then
+        call get_single_excitation(psi_det(1,1,j),psi_det(1,1,i),exc,phase,N_int)
-        ! Single alpha
+        if (exc(0,1,1) == 1) then
-        h = exc(1,1,1) ! hole in psi_det(1,1,j) 
+          ! Single alpha
-        p = exc(1,2,1) ! particle in psi_det(1,1,j) 
+          h = exc(1,1,1) ! hole in psi_det(1,1,j) 
-      else
+          p = exc(1,2,1) ! particle in psi_det(1,1,j) 
-        ! Single beta
+          tc_transition_matrix_mo_alpha(p,h,istate,jstate)+= phase * psi_l_coef_bi_ortho(i,istate) * psi_r_coef_bi_ortho(j,jstate)
-        h = exc(1,1,2) ! hole in psi_det(1,1,j) 
+        else
-        p = exc(1,2,2) ! particle in psi_det(1,1,j) 
+          ! Single beta
-      endif
+          h = exc(1,1,2) ! hole in psi_det(1,1,j) 
-      tc_transition_matrix(p,h,istate,jstate)+= phase * psi_l_coef_bi_ortho(i,istate) * psi_r_coef_bi_ortho(j,jstate)
+          p = exc(1,2,2) ! particle in psi_det(1,1,j) 
-     endif
+          tc_transition_matrix_mo_beta(p,h,istate,jstate)+= phase * psi_l_coef_bi_ortho(i,istate) * psi_r_coef_bi_ortho(j,jstate)
+        endif
+       endif
+     enddo
     enddo
-   enddo
   enddo
  enddo
  END_PROVIDER
 
+ BEGIN_PROVIDER [double precision, tc_transition_matrix_mo, (mo_num, mo_num,N_states,N_states) ]
+ implicit none
+ BEGIN_DOC
+ ! tc_transition_matrix_mo(p,h,istate,jstate) = \sum_{sigma=alpha,beta} <Chi_istate| a^\dagger_p,sigma a_h,sigma |Phi_jstate>
+ !
+ ! where <Chi_istate| and |Phi_jstate> are the left/right eigenvectors on a bi-ortho basis
+ END_DOC
+ tc_transition_matrix_mo = tc_transition_matrix_mo_beta + tc_transition_matrix_mo_alpha
+ END_PROVIDER 
+ 
+
+ BEGIN_PROVIDER [double precision, tc_spin_transition_matrix_mo, (mo_num, mo_num,N_states,N_states) ]
+ implicit none
+ BEGIN_DOC
+ ! tc_spin_transition_matrix_mo = tc_transition_matrix_mo_alpha - tc_transition_matrix_mo_beta
+ !
+ ! where <Chi_istate| and |Phi_jstate> are the left/right eigenvectors on a bi-ortho basis
+ END_DOC
+ tc_spin_transition_matrix_mo = tc_transition_matrix_mo_alpha - tc_transition_matrix_mo_beta 
+ END_PROVIDER 
+
 
  BEGIN_PROVIDER [double precision, tc_bi_ortho_dipole, (3,N_states)]
  implicit none
@@ -57,9 +82,9 @@ BEGIN_PROVIDER [ double precision, tc_transition_matrix, (mo_num, mo_num,N_state
  do istate = 1, N_states
   do i = 1, mo_num
    do j = 1, mo_num
-    tc_bi_ortho_dipole(1,istate) += -(tc_transition_matrix(j,i,istate,istate)) *  mo_bi_orth_bipole_x(j,i)
+    tc_bi_ortho_dipole(1,istate) += -(tc_transition_matrix_mo(j,i,istate,istate)) *  mo_bi_orth_bipole_x(j,i)
-    tc_bi_ortho_dipole(2,istate) += -(tc_transition_matrix(j,i,istate,istate)) *  mo_bi_orth_bipole_y(j,i)
+    tc_bi_ortho_dipole(2,istate) += -(tc_transition_matrix_mo(j,i,istate,istate)) *  mo_bi_orth_bipole_y(j,i)
-    tc_bi_ortho_dipole(3,istate) += -(tc_transition_matrix(j,i,istate,istate)) *  mo_bi_orth_bipole_z(j,i)
+    tc_bi_ortho_dipole(3,istate) += -(tc_transition_matrix_mo(j,i,istate,istate)) *  mo_bi_orth_bipole_z(j,i)
    enddo
   enddo
  enddo
@@ -78,3 +103,55 @@ BEGIN_PROVIDER [ double precision, tc_transition_matrix, (mo_num, mo_num,N_state
  enddo
  END_PROVIDER
 
+
+ BEGIN_PROVIDER [ double precision, tc_transition_matrix_ao, (ao_num, ao_num,N_states,N_states) ]
+ implicit none
+ BEGIN_DOC 
+! tc_transition_matrix(p,h,istate,jstate) in the AO basis  
+ END_DOC 
+ integer :: i,j,k,l
+ double precision :: dm_mo
+ tc_transition_matrix_ao = 0.d0
+ integer :: istate,jstate
+ do istate = 1, N_states
+  do jstate = 1, N_states
+    do i = 1, mo_num
+      do j = 1, mo_num
+        dm_mo = tc_transition_matrix_mo(j,i,jstate,istate)
+        do k = 1, ao_num
+          do l = 1, ao_num
+            tc_transition_matrix_ao(l,k,jstate,istate) += mo_l_coef(l,j) * mo_r_coef(k,i) * dm_mo
+          enddo
+        enddo
+      enddo
+    enddo
+  enddo
+ enddo
+ 
+ END_PROVIDER 
+
+ BEGIN_PROVIDER [ double precision, tc_spin_transition_matrix_ao, (ao_num, ao_num,N_states,N_states) ]
+ implicit none
+ BEGIN_DOC 
+! tc_spin_transition_matrix_ao(p,h,istate,jstate) in the AO basis  
+ END_DOC 
+ integer :: i,j,k,l
+ double precision :: dm_mo
+ tc_spin_transition_matrix_ao = 0.d0
+ integer :: istate,jstate
+ do istate = 1, N_states
+  do jstate = 1, N_states
+    do i = 1, mo_num
+      do j = 1, mo_num
+        dm_mo = tc_spin_transition_matrix_mo(j,i,jstate,istate)
+        do k = 1, ao_num
+          do l = 1, ao_num
+            tc_spin_transition_matrix_ao(l,k,jstate,istate) += mo_l_coef(l,j) * mo_r_coef(k,i) * dm_mo
+          enddo
+        enddo
+      enddo
+    enddo
+  enddo
+ enddo
+ 
+ END_PROVIDER