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