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(git:87fe8d4)
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(git:87fe8d4)
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Functions/Subroutines | |
| subroutine, public | mfp_aat (vcd_env, qs_env) |
| ... | |
| subroutine, public | mfp_build_operator_gauge_dependent (vcd_env, qs_env, alpha) |
| ... | |
| subroutine, public | mfp_build_operator_gauge_independent (vcd_env, qs_env, alpha) |
| ... | |
| subroutine, public | mfp_response (vcd_env, p_env, qs_env, alpha) |
| Get the dC/dB using the vcd_envop_dB. | |
| subroutine, public | multiply_by_position (matrix, qs_kind_set, particle_set, basis_type, sab_nl, direction, basis_function_nu, gauge_origin) |
| Take matrix < mu | ^O^ | nu > and multiply the blocks with the positions of the basis functions. The matrix consists of blocks (iatom, jatom) corresponding to (mu, nu). With basis_function_nu = .TRUE. we have to multiply each block by particle_set(jatom)r(delta) With basis_function_nu = .FALSE. we have to multiply each block by particle_set(iatom)r(delta) | |
| subroutine, public qs_mfp::mfp_aat | ( | type(vcd_env_type) | vcd_env, |
| type(qs_environment_type), pointer | qs_env | ||
| ) |
| subroutine, public qs_mfp::mfp_build_operator_gauge_dependent | ( | type(vcd_env_type) | vcd_env, |
| type(qs_environment_type), pointer | qs_env, | ||
| integer | alpha | ||
| ) |
| subroutine, public qs_mfp::mfp_build_operator_gauge_independent | ( | type(vcd_env_type) | vcd_env, |
| type(qs_environment_type), pointer | qs_env, | ||
| integer | alpha | ||
| ) |
| subroutine, public qs_mfp::mfp_response | ( | type(vcd_env_type) | vcd_env, |
| type(qs_p_env_type) | p_env, | ||
| type(qs_environment_type), pointer | qs_env, | ||
| integer, intent(in) | alpha | ||
| ) |
| subroutine, public qs_mfp::multiply_by_position | ( | type(dbcsr_type) | matrix, |
| type(qs_kind_type), dimension(:), pointer | qs_kind_set, | ||
| type(particle_type), dimension(:), pointer | particle_set, | ||
| character(len=*), intent(in) | basis_type, | ||
| type(neighbor_list_set_p_type), dimension(:), pointer | sab_nl, | ||
| integer | direction, | ||
| logical | basis_function_nu, | ||
| real(dp), dimension(3), optional | gauge_origin | ||
| ) |
Take matrix < mu | ^O^ | nu > and multiply the blocks with the positions of the basis functions. The matrix consists of blocks (iatom, jatom) corresponding to (mu, nu). With basis_function_nu = .TRUE. we have to multiply each block by particle_set(jatom)r(delta) With basis_function_nu = .FALSE. we have to multiply each block by particle_set(iatom)r(delta)
| matrix | The matrix we are operating on |
| qs_kind_set | Needed to set up the basis_sets |
| particle_set | Needed for the coordinates |
| basis_type | Needed to set up the basis_sets |
| sab_nl | The supplied neighborlist |
| direction | The index of the nuclear position we are multiplying by |
| basis_function_nu | Determines whether we multiply by R^nu or R^mu |
| gauge_origin | The gauge origin, if we do distributed gauge |
Definition at line 1254 of file qs_mfp.F.
1.9.8