2021-02-26 10:48:26 +01:00
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BEGIN_PROVIDER [double precision, z_dipole_moment, (N_states)]
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&BEGIN_PROVIDER [double precision, y_dipole_moment, (N_states)]
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&BEGIN_PROVIDER [double precision, x_dipole_moment, (N_states)]
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implicit none
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BEGIN_DOC
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! blablabla
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END_DOC
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integer :: ipoint,istate,i,j
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double precision :: weight, r(3)
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double precision :: cpu0,cpu1,nuclei_part_z,nuclei_part_y,nuclei_part_x
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2022-03-16 10:26:18 +01:00
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! call cpu_time(cpu0)
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2021-02-26 10:48:26 +01:00
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z_dipole_moment = 0.d0
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y_dipole_moment = 0.d0
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x_dipole_moment = 0.d0
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do istate = 1, N_states
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do i = 1, mo_num
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z_dipole_moment(istate) += -(one_e_dm_mo_alpha(i,i,istate)+one_e_dm_mo_beta(i,i,istate)) * mo_dipole_z(i,i)
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y_dipole_moment(istate) += -(one_e_dm_mo_alpha(i,i,istate)+one_e_dm_mo_beta(i,i,istate)) * mo_dipole_y(i,i)
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x_dipole_moment(istate) += -(one_e_dm_mo_alpha(i,i,istate)+one_e_dm_mo_beta(i,i,istate)) * mo_dipole_x(i,i)
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do j = i+1, mo_num
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z_dipole_moment(istate) += - 2.d0 * (one_e_dm_mo_alpha(j,i,istate)+one_e_dm_mo_beta(j,i,istate)) * mo_dipole_z(j,i)
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y_dipole_moment(istate) += - 2.d0 * (one_e_dm_mo_alpha(j,i,istate)+one_e_dm_mo_beta(j,i,istate)) * mo_dipole_y(j,i)
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x_dipole_moment(istate) += - 2.d0 * (one_e_dm_mo_alpha(j,i,istate)+one_e_dm_mo_beta(j,i,istate)) * mo_dipole_x(j,i)
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enddo
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enddo
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enddo
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2022-03-16 10:26:18 +01:00
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! print*,'electron part for z_dipole = ',z_dipole_moment
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! print*,'electron part for y_dipole = ',y_dipole_moment
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! print*,'electron part for x_dipole = ',x_dipole_moment
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!
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2021-02-26 10:48:26 +01:00
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nuclei_part_z = 0.d0
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nuclei_part_y = 0.d0
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nuclei_part_x = 0.d0
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do i = 1,nucl_num
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nuclei_part_z += nucl_charge(i) * nucl_coord(i,3)
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nuclei_part_y += nucl_charge(i) * nucl_coord(i,2)
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nuclei_part_x += nucl_charge(i) * nucl_coord(i,1)
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enddo
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2022-03-16 10:26:18 +01:00
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! print*,'nuclei part for z_dipole = ',nuclei_part_z
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! print*,'nuclei part for y_dipole = ',nuclei_part_y
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! print*,'nuclei part for x_dipole = ',nuclei_part_x
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!
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2021-02-26 10:48:26 +01:00
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do istate = 1, N_states
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z_dipole_moment(istate) += nuclei_part_z
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y_dipole_moment(istate) += nuclei_part_y
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x_dipole_moment(istate) += nuclei_part_x
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enddo
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2022-03-16 10:26:18 +01:00
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! call cpu_time(cpu1)
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! print*,'Time to provide the dipole moment :',cpu1-cpu0
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2021-02-26 10:48:26 +01:00
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END_PROVIDER
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2022-03-15 16:25:21 +01:00
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subroutine print_dipole_moments
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2021-02-26 10:48:26 +01:00
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implicit none
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2022-03-16 11:42:26 +01:00
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integer :: i
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2021-02-26 10:48:26 +01:00
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print*, ''
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print*, ''
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print*, '****************************************'
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2022-03-16 11:42:26 +01:00
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write(*,'(A10)',advance='no') ' State : '
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do i = 1,N_states
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write(*,'(i16)',advance='no') i
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end do
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write(*,*) ''
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write(*,'(A17,100(1pE16.8))') 'x_dipole_moment = ',x_dipole_moment
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write(*,'(A17,100(1pE16.8))') 'y_dipole_moment = ',y_dipole_moment
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write(*,'(A17,100(1pE16.8))') 'z_dipole_moment = ',z_dipole_moment
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!print*, 'x_dipole_moment = ',x_dipole_moment
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!print*, 'y_dipole_moment = ',y_dipole_moment
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!print*, 'z_dipole_moment = ',z_dipole_moment
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2021-02-26 10:48:26 +01:00
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print*, '****************************************'
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end
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