mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-24 13:23:41 +01:00
52 lines
1.5 KiB
Fortran
52 lines
1.5 KiB
Fortran
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BEGIN_PROVIDER [double precision, average_position,(3)]
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implicit none
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BEGIN_DOC
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! average_position(1) = <psi_det|X|psi_det>
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! average_position(2) = <psi_det|Y|psi_det>
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! average_position(3) = <psi_det|Z|psi_det>
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END_DOC
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integer :: i,j
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average_position = 0.d0
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!$OMP PARALLEL DO DEFAULT(none) &
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!$OMP PRIVATE(i,j) &
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!$OMP SHARED(mo_tot_num,mo_dipole_x,mo_dipole_y,mo_dipole_z,one_body_dm_mo) &
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!$OMP REDUCTION(+:average_position)
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do i = 1, mo_tot_num
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do j = 1, mo_tot_num
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average_position(1) += one_body_dm_mo(j,i) * mo_dipole_x(j,i)
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average_position(2) += one_body_dm_mo(j,i) * mo_dipole_y(j,i)
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average_position(3) += one_body_dm_mo(j,i) * mo_dipole_z(j,i)
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enddo
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enddo
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!$OMP END PARALLEL DO
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!call test_average_value(mo_dipole_z,average_position(3))
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END_PROVIDER
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BEGIN_PROVIDER [double precision, average_spread,(3)]
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implicit none
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BEGIN_DOC
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! average_spread(1) = <psi_det|X^2|psi_det>
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! average_spread(2) = <psi_det|Y^2|psi_det>
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! average_spread(3) = <psi_det|Z^2|psi_det>
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END_DOC
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integer :: i,j
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average_spread = 0.d0
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!$OMP PARALLEL DO DEFAULT(none) &
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!$OMP PRIVATE(i,j) &
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!$OMP SHARED(mo_tot_num,mo_spread_x,mo_spread_y,mo_spread_z,one_body_dm_mo) &
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!$OMP REDUCTION(+:average_spread)
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do i = 1, mo_tot_num
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do j = 1, mo_tot_num
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average_spread(1) += one_body_dm_mo(j,i) * mo_spread_x(j,i)
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average_spread(2) += one_body_dm_mo(j,i) * mo_spread_y(j,i)
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average_spread(3) += one_body_dm_mo(j,i) * mo_spread_z(j,i)
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enddo
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enddo
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!$OMP END PARALLEL DO
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!call test_average_value(mo_spread_z,average_spread(3))
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END_PROVIDER
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