mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 04:43:50 +01:00
52 lines
1.5 KiB
Fortran
52 lines
1.5 KiB
Fortran
|
BEGIN_PROVIDER [double precision, average_position,(3)]
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! average_position(1) = <psi_det|X|psi_det>
|
||
|
|
! average_position(2) = <psi_det|Y|psi_det>
|
||
|
|
! average_position(3) = <psi_det|Z|psi_det>
|
||
|
|
END_DOC
|
||
|
|
integer :: i,j
|
||
|
|
average_position = 0.d0
|
||
|
|
!$OMP PARALLEL DO DEFAULT(none) &
|
||
|
|
!$OMP PRIVATE(i,j) &
|
||
|
|
!$OMP SHARED(mo_tot_num,mo_dipole_x,mo_dipole_y,mo_dipole_z,one_body_dm_mo) &
|
||
|
|
!$OMP REDUCTION(+:average_position)
|
||
|
|
do i = 1, mo_tot_num
|
||
|
|
do j = 1, mo_tot_num
|
||
|
|
average_position(1) += one_body_dm_mo(j,i) * mo_dipole_x(j,i)
|
||
|
|
average_position(2) += one_body_dm_mo(j,i) * mo_dipole_y(j,i)
|
||
|
|
average_position(3) += one_body_dm_mo(j,i) * mo_dipole_z(j,i)
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
!$OMP END PARALLEL DO
|
||
|
|
!call test_average_value(mo_dipole_z,average_position(3))
|
||
|
|
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [double precision, average_spread,(3)]
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! average_spread(1) = <psi_det|X^2|psi_det>
|
||
|
|
! average_spread(2) = <psi_det|Y^2|psi_det>
|
||
|
|
! average_spread(3) = <psi_det|Z^2|psi_det>
|
||
|
|
END_DOC
|
||
|
|
integer :: i,j
|
||
|
|
average_spread = 0.d0
|
||
|
|
!$OMP PARALLEL DO DEFAULT(none) &
|
||
|
|
!$OMP PRIVATE(i,j) &
|
||
|
|
!$OMP SHARED(mo_tot_num,mo_spread_x,mo_spread_y,mo_spread_z,one_body_dm_mo) &
|
||
|
|
!$OMP REDUCTION(+:average_spread)
|
||
|
|
do i = 1, mo_tot_num
|
||
|
|
do j = 1, mo_tot_num
|
||
|
|
average_spread(1) += one_body_dm_mo(j,i) * mo_spread_x(j,i)
|
||
|
|
average_spread(2) += one_body_dm_mo(j,i) * mo_spread_y(j,i)
|
||
|
|
average_spread(3) += one_body_dm_mo(j,i) * mo_spread_z(j,i)
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
!$OMP END PARALLEL DO
|
||
|
|
!call test_average_value(mo_spread_z,average_spread(3))
|
||
|
|
|
||
|
|
END_PROVIDER
|
||
|
|
|