given the response wavefunctions obtained by the application of the (rxp), p, and ((dk-dl)xp) operators, here the current density vector (jx, jy, jz) is computed for the 3 directions of the magnetic field (Bx, By, Bz) More...
Classes | |
| struct | box_type |
Functions | |
| subroutine, public | current_build_current (current_env, qs_env, iB, error) |
| First calculate the density matrixes, for each component of the current they are 3 because of the r dependent terms Next it collocates on the grid to have J(r) In the GAPW case one need to collocate on the PW grid only the soft part while the rest goes on Lebedev grids The contributions to the shift and to the susceptibility will be calulated separately and added only at the end The calculation of the shift tensor is performed on the position of the atoms and on other selected points in real space summing up the contributions from the PW grid current density and the local densities Spline interpolation is used. | |
| subroutine, public | calculate_jrho_resp (mat_d0, mat_jp, mat_jp_rii, mat_jp_riii, iB, idir, current_rs, current_gs, qs_env, current_env, soft_valid, error) |
| Calculation of the idir component of the response current density in the presence of a constant magnetic field in direction iB the current density is collocated on the pw grid in real space. | |
| subroutine, public | current_set_gauge (current_env, qs_env, error) |
| subroutine, public | current_build_chi (current_env, qs_env, iB, error) |
| subroutine | current_build_chi_many_centers (current_env, qs_env, iB, error) |
| subroutine | current_build_chi_one_center (current_env, qs_env, iB, error) |
Variables | |
| CHARACTER(len=*), parameter, private | moduleN = 'qs_linres_current' |
| REAL(dp), dimension(3, 3, 3), parameter | Levi_Civita = RESHAPE((/ 0.0_dp, 0.0_dp,0.0_dp,0.0_dp,0.0_dp,-1.0_dp, 0.0_dp,1.0_dp,0.0_dp, 0.0_dp, 0.0_dp,1.0_dp,0.0_dp,0.0_dp, 0.0_dp,-1.0_dp,0.0_dp,0.0_dp, 0.0_dp,-1.0_dp,0.0_dp,1.0_dp,0.0_dp, 0.0_dp, 0.0_dp,0.0_dp,0.0_dp/), (/3,3,3/)) |
Detailed Description
given the response wavefunctions obtained by the application of the (rxp), p, and ((dk-dl)xp) operators, here the current density vector (jx, jy, jz) is computed for the 3 directions of the magnetic field (Bx, By, Bz)
- History
- created 02-2006 [MI]
Function Documentation
| subroutine,public qs_linres_current::calculate_jrho_resp | ( | TYPE(cp_dbcsr_type),pointer | mat_d0, |
| TYPE(cp_dbcsr_type),pointer | mat_jp, | ||
| TYPE(cp_dbcsr_type),pointer | mat_jp_rii, | ||
| TYPE(cp_dbcsr_type),pointer | mat_jp_riii, | ||
| INTEGER,intent(in) | iB, | ||
| INTEGER,intent(in) | idir, | ||
| TYPE(pw_p_type),intent(inout) | current_rs, | ||
| TYPE(pw_p_type),intent(inout) | current_gs, | ||
| TYPE(qs_environment_type),pointer | qs_env, | ||
| TYPE(current_env_type) | current_env, | ||
| LOGICAL,intent(in),optional | soft_valid, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Calculation of the idir component of the response current density in the presence of a constant magnetic field in direction iB the current density is collocated on the pw grid in real space.
- Note:
- The collocate is done in three parts, one for each density matrix In all cases the density matrices and therefore the collocation are not symmetric, that means that all the pairs (ab and ba) have to be considered separately
mat_jp_{} is multiplied by f_{} = {} (d{}/dr)_{idir} - (d{}/dr)_{idir} {}
mat_jp_rii_{} is multiplied by f_{} = {} (r - R_{})_{iiiB} (d{}/dr)_{idir} - (d{}/dr)_{idir} (r - R_{})_{iiiB} {} + {} {} (last term only if iiiB=idir)
mat_jp_riii_{} is multiplied by (be careful: change in sign with respect to previous) f_{} = -{} (r - R_{})_{iiB} (d{}/dr)_{idir} + (d{}/dr)_{idir} (r - R_{})_{iiB} {} - {} {} (last term only if iiB=idir)
All the terms sum up to the same grid
Definition at line 605 of file qs_linres_current.f90.
References qs_collocate_density::collocate_pgf_product_rspace(), cp_dbcsr_operations::cp_dbcsr_add_block_node(), cp_dbcsr_interface::cp_dbcsr_distribution(), cp_dbcsr_interface::cp_dbcsr_finalize(), cp_dbcsr_interface::cp_dbcsr_get_data_size(), cp_dbcsr_interface::cp_dbcsr_get_matrix_type(), cp_dbcsr_interface::cp_dbcsr_get_num_blocks(), cp_dbcsr_interface::cp_dbcsr_init(), CPPostcondition, input_constants::current_gauge_atom, current_set_gauge(), task_list_methods::distribute_tasks(), error, qs_linres_op::fac_vecp(), qs_modify_pab_block::FUNC_AB, basis_set_types::get_gto_basis_set(), qs_neighbor_list_types::get_iterator_info(), qs_environment_types::get_qs_env(), orbital_pointers::ncoset, pw_env_types::pw_env_get(), realspace_grid_types::rs_grid_create(), realspace_grid_types::rs_grid_mult_and_add(), realspace_grid_types::rs_grid_release(), realspace_grid_types::rs_grid_retain(), realspace_grid_types::rs_grid_zero(), termination::stop_program(), and timings::timeset().
Referenced by current_build_current().
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| subroutine,public qs_linres_current::current_build_chi | ( | TYPE(current_env_type) | current_env, |
| TYPE(qs_environment_type),pointer | qs_env, | ||
| INTEGER,intent(in) | iB, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Definition at line 2163 of file qs_linres_current.f90.
References current_build_chi_many_centers(), and current_build_chi_one_center().
Referenced by qs_linres_module::linres_calculation().
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| subroutine qs_linres_current::current_build_chi_many_centers | ( | TYPE(current_env_type) | current_env, |
| TYPE(qs_environment_type),pointer | qs_env, | ||
| INTEGER,intent(in) | iB, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) | [private] |
Definition at line 2179 of file qs_linres_current.f90.
References qs_operators_ao::build_lin_mom_matrix(), dbcsr_util::convert_offsets_to_sizes(), cp_dbcsr_interface::cp_dbcsr_copy(), cp_dbcsr_interface::cp_dbcsr_init(), cp_fm_types::cp_fm_create(), cp_fm_basic_linalg::cp_fm_scale_and_add(), cp_fm_struct::cp_fm_struct_create(), CPPostcondition, qs_mo_types::get_mo_set(), particle_types::get_particle_set(), qs_environment_types::get_qs_env(), and timings::timeset().
Referenced by current_build_chi().
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| subroutine qs_linres_current::current_build_chi_one_center | ( | TYPE(current_env_type) | current_env, |
| TYPE(qs_environment_type),pointer | qs_env, | ||
| INTEGER,intent(in) | iB, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) | [private] |
Definition at line 2639 of file qs_linres_current.f90.
References qs_operators_ao::build_lin_mom_matrix(), dbcsr_util::convert_offsets_to_sizes(), cp_dbcsr_interface::cp_dbcsr_copy(), cp_dbcsr_interface::cp_dbcsr_init(), cp_fm_types::cp_fm_create(), cp_fm_struct::cp_fm_struct_create(), CPPostcondition, qs_mo_types::get_mo_set(), particle_types::get_particle_set(), qs_environment_types::get_qs_env(), Levi_Civita, and timings::timeset().
Referenced by current_build_chi().
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| subroutine,public qs_linres_current::current_build_current | ( | TYPE(current_env_type) | current_env, |
| TYPE(qs_environment_type),pointer | qs_env, | ||
| INTEGER,intent(in) | iB, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
First calculate the density matrixes, for each component of the current they are 3 because of the r dependent terms Next it collocates on the grid to have J(r) In the GAPW case one need to collocate on the PW grid only the soft part while the rest goes on Lebedev grids The contributions to the shift and to the susceptibility will be calulated separately and added only at the end The calculation of the shift tensor is performed on the position of the atoms and on other selected points in real space summing up the contributions from the PW grid current density and the local densities Spline interpolation is used.
- Parameters:
-
psi 1, p_psi1 : scratch MOS coefficients
- Note:
- The susceptibility is needed to compute the G=0 term of the shift in reciprocal space. {ij} = (r x Jj)_i (where Jj id the current density generated by the field in direction j) To calculate the susceptibility on the PW grids it is necessary to apply the position operator yet another time. This cannot be done on directly on the full J(r) because it is not localized Therefore it is done state by state (see linres_nmr_shift)
Definition at line 186 of file qs_linres_current.f90.
References qs_linres_atom_current::calculate_jrho_atom(), calculate_jrho_resp(), dbcsr_util::convert_offsets_to_sizes(), cp_dbcsr_interface::cp_dbcsr_copy(), cp_dbcsr_interface::cp_dbcsr_init(), cp_fm_types::cp_fm_create(), cp_fm_basic_linalg::cp_fm_scale_and_add(), cp_output_handling::cp_p_file, cp_subsys_types::cp_subsys_get(), CPPostcondition, qs_mo_types::get_mo_set(), particle_types::get_particle_set(), qs_environment_types::get_qs_env(), pw_methods::pw_axpy(), pw_env_types::pw_env_get(), pw_pool_types::pw_pool_create_pw(), realspace_grid_cube::pw_to_cube(), pw_types::REALDATA3D, input_section_types::section_get_ivals(), termination::stop_program(), timings::timeset(), and mathconstants::twopi.
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| subroutine,public qs_linres_current::current_set_gauge | ( | TYPE(current_env_type) | current_env, |
| TYPE(qs_environment_type),pointer | qs_env, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Definition at line 1348 of file qs_linres_current.f90.
References box_atoms(), box_atoms_new(), collocate_gauge(), collocate_gauge_new(), CPPostcondition, input_constants::current_gauge_atom, deallocate_box(), qs_environment_types::get_qs_env(), pw_env_types::pw_env_get(), realspace_grid_types::rs_grid_create(), and timings::timeset().
Referenced by calculate_jrho_resp().
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Variable Documentation
| REAL(dp),dimension(3, 3, 3),parameter qs_linres_current::Levi_Civita = RESHAPE((/ 0.0_dp, 0.0_dp,0.0_dp,0.0_dp,0.0_dp,-1.0_dp, 0.0_dp,1.0_dp,0.0_dp, 0.0_dp, 0.0_dp,1.0_dp,0.0_dp,0.0_dp, 0.0_dp,-1.0_dp,0.0_dp,0.0_dp, 0.0_dp,-1.0_dp,0.0_dp,1.0_dp,0.0_dp, 0.0_dp, 0.0_dp,0.0_dp,0.0_dp/), (/3,3,3/)) |
Definition at line 155 of file qs_linres_current.f90.
Referenced by current_build_chi_one_center().
| CHARACTER(len=*),parameter,private qs_linres_current::moduleN = 'qs_linres_current' |
Definition at line 149 of file qs_linres_current.f90.
