mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-21 19:13:29 +01:00
70 lines
2.1 KiB
Fortran
70 lines
2.1 KiB
Fortran
BEGIN_PROVIDER [double precision, multi_s_deriv_1, (N_states, N_states)]
|
|
&BEGIN_PROVIDER [double precision, multi_s_x_deriv_1, (N_states, N_states)]
|
|
&BEGIN_PROVIDER [double precision, multi_s_y_deriv_1, (N_states, N_states)]
|
|
&BEGIN_PROVIDER [double precision, multi_s_z_deriv_1, (N_states, N_states)]
|
|
|
|
implicit none
|
|
|
|
BEGIN_DOC
|
|
! Providers for :
|
|
! <Psi_m|v_x|Psi_n>
|
|
! <Psi_m|v_y|Psi_n>
|
|
! <Psi_m|v_z|Psi_n>
|
|
! ||v|| = sqrt(v_x^2 + v_y^2 + v_z^2)
|
|
! v_x = d/dx
|
|
! Cf. multi_s_dipole_moment for the equations
|
|
END_DOC
|
|
|
|
integer :: istate,jstate ! States
|
|
integer :: i,j ! general spatial MOs
|
|
double precision :: nuclei_part_x, nuclei_part_y, nuclei_part_z
|
|
|
|
multi_s_x_deriv_1 = 0.d0
|
|
multi_s_y_deriv_1 = 0.d0
|
|
multi_s_z_deriv_1 = 0.d0
|
|
|
|
do jstate = 1, N_states
|
|
do istate = 1, N_states
|
|
|
|
do i = 1, mo_num
|
|
do j = 1, mo_num
|
|
multi_s_x_deriv_1(istate,jstate) -= one_e_tr_dm_mo(j,i,istate,jstate) * mo_deriv_1_x(j,i)
|
|
multi_s_y_deriv_1(istate,jstate) -= one_e_tr_dm_mo(j,i,istate,jstate) * mo_deriv_1_y(j,i)
|
|
multi_s_z_deriv_1(istate,jstate) -= one_e_tr_dm_mo(j,i,istate,jstate) * mo_deriv_1_z(j,i)
|
|
enddo
|
|
enddo
|
|
|
|
enddo
|
|
enddo
|
|
|
|
! Nuclei part
|
|
nuclei_part_x = 0.d0
|
|
nuclei_part_y = 0.d0
|
|
nuclei_part_z = 0.d0
|
|
|
|
do i = 1,nucl_num
|
|
nuclei_part_x += nucl_charge(i) * nucl_coord(i,1)
|
|
nuclei_part_y += nucl_charge(i) * nucl_coord(i,2)
|
|
nuclei_part_z += nucl_charge(i) * nucl_coord(i,3)
|
|
enddo
|
|
|
|
! Only if istate = jstate, otherwise 0 by the orthogonality of the states
|
|
do istate = 1, N_states
|
|
multi_s_x_deriv_1(istate,istate) += nuclei_part_x
|
|
multi_s_y_deriv_1(istate,istate) += nuclei_part_y
|
|
multi_s_z_deriv_1(istate,istate) += nuclei_part_z
|
|
enddo
|
|
|
|
! d = <Psi|r|Psi>
|
|
do jstate = 1, N_states
|
|
do istate = 1, N_states
|
|
multi_s_deriv_1(istate,jstate) = &
|
|
dsqrt(multi_s_x_deriv_1(istate,jstate)**2 &
|
|
+ multi_s_y_deriv_1(istate,jstate)**2 &
|
|
+ multi_s_z_deriv_1(istate,jstate)**2)
|
|
enddo
|
|
enddo
|
|
|
|
END_PROVIDER
|
|
|