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36 lines
873 B
Fortran
36 lines
873 B
Fortran
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program print_mulliken
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implicit none
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read_wf = .True.
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touch read_wf
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print*,'Mulliken spin densities'
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call test
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end
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subroutine test
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double precision :: accu
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integer :: i
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integer :: j
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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(*,'(X,I3,X,A4,X,I2,X,A4,X,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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end
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