152 lines
4.2 KiB
Fortran
152 lines
4.2 KiB
Fortran
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BEGIN_PROVIDER [double precision, spin_population, (ao_num_align,ao_num)]
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implicit none
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integer :: i,j
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BEGIN_DOC
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! spin population on the ao basis :
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! 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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spin_population = 0.d0
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do i = 1, ao_num
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do j = 1, ao_num
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spin_population(j,i) = one_body_spin_density_ao(i,j) * ao_overlap(i,j)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, spin_population_angular_momentum, (0:ao_l_max)]
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&BEGIN_PROVIDER [double precision, spin_population_angular_momentum_per_atom, (0:ao_l_max,nucl_num)]
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implicit none
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integer :: i
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double precision :: accu
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spin_population_angular_momentum = 0.d0
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spin_population_angular_momentum_per_atom = 0.d0
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do i = 1, ao_num
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spin_population_angular_momentum(ao_l(i)) += spin_gross_orbital_product(i)
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spin_population_angular_momentum_per_atom(ao_l(i),ao_nucl(i)) += spin_gross_orbital_product(i)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, spin_gross_orbital_product, (ao_num)]
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implicit none
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spin_gross_orbital_product = 0.d0
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integer :: i,j
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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 i = 1, ao_num
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do j = 1, ao_num
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spin_gross_orbital_product(i) += spin_population(j,i)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, mulliken_spin_densities, (nucl_num)]
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implicit none
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integer :: i,j
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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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mulliken_spin_densities = 0.d0
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do i = 1, ao_num
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mulliken_spin_densities(ao_nucl(i)) += spin_gross_orbital_product(i)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, electronic_population_alpha, (ao_num_align,ao_num)]
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&BEGIN_PROVIDER [double precision, electronic_population_beta, (ao_num_align,ao_num)]
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implicit none
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integer :: i,j
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BEGIN_DOC
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! spin population on the ao basis :
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! 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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electronic_population_alpha = 0.d0
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electronic_population_beta = 0.d0
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do i = 1, ao_num
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do j = 1, ao_num
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electronic_population_alpha(j,i) = one_body_dm_ao_alpha(i,j) * ao_overlap(i,j)
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electronic_population_beta(j,i) = one_body_dm_ao_beta(i,j) * ao_overlap(i,j)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, gross_orbital_product_alpha, (ao_num)]
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&BEGIN_PROVIDER [double precision, gross_orbital_product_beta, (ao_num)]
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implicit none
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spin_gross_orbital_product = 0.d0
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integer :: i,j
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BEGIN_DOC
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! gross orbital product
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END_DOC
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do i = 1, ao_num
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do j = 1, ao_num
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gross_orbital_product_alpha(i) += electronic_population_alpha(j,i)
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gross_orbital_product_beta(i) += electronic_population_beta(j,i)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, mulliken_densities_alpha, (nucl_num)]
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&BEGIN_PROVIDER [double precision, mulliken_densities_beta, (nucl_num)]
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implicit none
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integer :: i,j
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BEGIN_DOC
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!
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END_DOC
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mulliken_densities_alpha = 0.d0
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mulliken_densities_beta = 0.d0
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do i = 1, ao_num
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mulliken_densities_alpha(ao_nucl(i)) += gross_orbital_product_alpha(i)
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mulliken_densities_beta(ao_nucl(i)) += gross_orbital_product_beta(i)
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enddo
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END_PROVIDER
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subroutine 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),mulliken_spin_densities(i)
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accu += mulliken_spin_densities(i)
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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 += spin_gross_orbital_product(i)
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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_charater(ao_l(i))),spin_gross_orbital_product(i)
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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 += spin_population_angular_momentum(i)
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print*,' ',trim(l_to_charater(i)),spin_population_angular_momentum(i)
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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 += spin_population_angular_momentum_per_atom(i,j)
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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_charater(i)),spin_population_angular_momentum_per_atom(i,j)
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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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