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(git:0973b94)
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(git:0973b94)
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Routines to perform the RTP in the velocity gauge. More...
Functions/Subroutines | |
| subroutine, public | velocity_gauge_ks_matrix (qs_env, subtract_nl_term) |
| ... | |
| subroutine, public | update_vector_potential (qs_env, dft_control) |
| Update the vector potential in the case where a time-dependant electric field is apply. | |
| subroutine, public | velocity_gauge_nl_commutator (qs_env, matrix_cre, matrix_cim, vec_pot) |
| Calculate the commutator [Vnl~, r_d] (d=x,y,z) of the gauge-transformed nonlocal pseudopotential with the position operator, needed for the nonlocal correction to the integrated electronic current in RTP/EMD. The moment is taken relative to each projector center, which makes the result origin-independent (the constant shifts cancel exactly in the commutator). For vec_pot = 0 the plain commutator [Vnl, r_d] is obtained (matrix_cim = 0). | |
| subroutine, public | velocity_gauge_nl_force (qs_env, particle_set) |
| Calculate the force associated to non-local pseudo potential in the velocity gauge. | |
| subroutine, public | velocity_gauge_kinetic_force (qs_env) |
| Force from the field-dependent kinetic terms of the velocity gauge, 1/2 (p + A)^2 = 1/2 p^2 + A.p + 1/2 A^2. With H_im = - sum_i A_i M_i, M_i = <a|d_i|b> = D_A S_ab (build_lin_mom_matrix), and H_re = H_re + 1/2 A^2 S: dE/dR = - sum_i A_i Tr(P_im dM_i/dR) + 1/2 A^2 Tr(P_re dS/dR). | |
Routines to perform the RTP in the velocity gauge.
| subroutine, public rt_propagation_velocity_gauge::velocity_gauge_ks_matrix | ( | type(qs_environment_type), pointer | qs_env, |
| logical, intent(in), optional | subtract_nl_term ) |
...
| qs_env | ... |
| subtract_nl_term | ... |
Definition at line 94 of file rt_propagation_velocity_gauge.F.
| subroutine, public rt_propagation_velocity_gauge::update_vector_potential | ( | type(qs_environment_type), intent(inout), pointer | qs_env, |
| type(dft_control_type), intent(inout), pointer | dft_control ) |
Update the vector potential in the case where a time-dependant electric field is apply.
| qs_env | ... |
| dft_control | ... |
Definition at line 267 of file rt_propagation_velocity_gauge.F.
| subroutine, public rt_propagation_velocity_gauge::velocity_gauge_nl_commutator | ( | type(qs_environment_type), pointer | qs_env, |
| type(dbcsr_p_type), dimension(:), intent(inout), pointer | matrix_cre, | ||
| type(dbcsr_p_type), dimension(:), intent(inout), pointer | matrix_cim, | ||
| real(kind=dp), dimension(3), intent(in) | vec_pot ) |
Calculate the commutator [Vnl~, r_d] (d=x,y,z) of the gauge-transformed nonlocal pseudopotential with the position operator, needed for the nonlocal correction to the integrated electronic current in RTP/EMD. The moment is taken relative to each projector center, which makes the result origin-independent (the constant shifts cancel exactly in the commutator). For vec_pot = 0 the plain commutator [Vnl, r_d] is obtained (matrix_cim = 0).
| qs_env | ... |
| matrix_cre | real part of the commutator, antisymmetric, dimension(3) |
| matrix_cim | imaginary part of the commutator, symmetric, dimension(3) |
| vec_pot | vector potential defining the gauge phase, use 0 for no gauge transform |
Definition at line 503 of file rt_propagation_velocity_gauge.F.
| subroutine, public rt_propagation_velocity_gauge::velocity_gauge_nl_force | ( | type(qs_environment_type), pointer | qs_env, |
| type(particle_type), dimension(:), pointer | particle_set ) |
Calculate the force associated to non-local pseudo potential in the velocity gauge.
| qs_env | ... |
| particle_set | ... |
Definition at line 1019 of file rt_propagation_velocity_gauge.F.
| subroutine, public rt_propagation_velocity_gauge::velocity_gauge_kinetic_force | ( | type(qs_environment_type), pointer | qs_env | ) |
Force from the field-dependent kinetic terms of the velocity gauge, 1/2 (p + A)^2 = 1/2 p^2 + A.p + 1/2 A^2. With H_im = - sum_i A_i M_i, M_i = <a|d_i|b> = D_A S_ab (build_lin_mom_matrix), and H_re = H_re + 1/2 A^2 S: dE/dR = - sum_i A_i Tr(P_im dM_i/dR) + 1/2 A^2 Tr(P_re dS/dR).
| qs_env | ... |
Definition at line 1270 of file rt_propagation_velocity_gauge.F.
1.15.0