2023-02-23 16:12:00 +01:00
|
|
|
|
|
|
|
|
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
|
2023-02-24 21:38:09 +01:00
|
|
|
if(only_spin_tc_right)then
|
2023-02-23 16:12:00 +01:00
|
|
|
do i = 1, ao_num
|
|
|
|
|
do j = 1, ao_num
|
2023-02-24 21:38:09 +01:00
|
|
|
tc_spin_population(j,i,1) = tc_spin_dens_right_only(j,i) * ao_overlap(j,i)
|
2023-02-23 16:12:00 +01:00
|
|
|
enddo
|
|
|
|
|
enddo
|
2023-02-24 21:38:09 +01:00
|
|
|
else
|
|
|
|
|
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
|
|
|
|
|
endif
|
2023-02-23 16:12:00 +01:00
|
|
|
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
|
|
|
|
|
|
