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70 lines
2.1 KiB
Fortran
70 lines
2.1 KiB
Fortran
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BEGIN_PROVIDER [double precision, multi_s_deriv_1, (N_states, N_states)]
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&BEGIN_PROVIDER [double precision, multi_s_x_deriv_1, (N_states, N_states)]
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&BEGIN_PROVIDER [double precision, multi_s_y_deriv_1, (N_states, N_states)]
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&BEGIN_PROVIDER [double precision, multi_s_z_deriv_1, (N_states, N_states)]
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implicit none
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BEGIN_DOC
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! Providers for :
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! <Psi_m|v_x|Psi_n>
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! <Psi_m|v_y|Psi_n>
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! <Psi_m|v_z|Psi_n>
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! ||v|| = sqrt(v_x^2 + v_y^2 + v_z^2)
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! v_x = d/dx
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! Cf. multi_s_dipole_moment for the equations
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END_DOC
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integer :: istate,jstate ! States
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integer :: i,j ! general spatial MOs
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double precision :: nuclei_part_x, nuclei_part_y, nuclei_part_z
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multi_s_x_deriv_1 = 0.d0
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multi_s_y_deriv_1 = 0.d0
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multi_s_z_deriv_1 = 0.d0
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do jstate = 1, N_states
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do istate = 1, N_states
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do i = 1, mo_num
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do j = 1, mo_num
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multi_s_x_deriv_1(istate,jstate) -= one_e_tr_dm_mo(j,i,istate,jstate) * mo_deriv_1_x(j,i)
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multi_s_y_deriv_1(istate,jstate) -= one_e_tr_dm_mo(j,i,istate,jstate) * mo_deriv_1_y(j,i)
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multi_s_z_deriv_1(istate,jstate) -= one_e_tr_dm_mo(j,i,istate,jstate) * mo_deriv_1_z(j,i)
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enddo
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enddo
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enddo
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enddo
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! Nuclei part
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nuclei_part_x = 0.d0
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nuclei_part_y = 0.d0
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nuclei_part_z = 0.d0
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do i = 1,nucl_num
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nuclei_part_x += nucl_charge(i) * nucl_coord(i,1)
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nuclei_part_y += nucl_charge(i) * nucl_coord(i,2)
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nuclei_part_z += nucl_charge(i) * nucl_coord(i,3)
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enddo
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! Only if istate = jstate, otherwise 0 by the orthogonality of the states
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do istate = 1, N_states
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multi_s_x_deriv_1(istate,istate) += nuclei_part_x
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multi_s_y_deriv_1(istate,istate) += nuclei_part_y
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multi_s_z_deriv_1(istate,istate) += nuclei_part_z
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enddo
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! d = <Psi|r|Psi>
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do jstate = 1, N_states
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do istate = 1, N_states
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multi_s_deriv_1(istate,jstate) = &
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dsqrt(multi_s_x_deriv_1(istate,jstate)**2 &
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+ multi_s_y_deriv_1(istate,jstate)**2 &
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+ multi_s_z_deriv_1(istate,jstate)**2)
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enddo
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enddo
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END_PROVIDER
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