Functions | |
| subroutine, public | qs_vxc_create (qs_env, rho_struct, xc_section, vxc_rho, vxc_tau, exc, just_energy, adiabatic_rescale_factor, error) |
| calculates and allocates the xc potential, already reducing it to the dependence on rho and the one on tau | |
Variables | |
| CHARACTER(len=*), parameter, private | moduleN = 'qs_vxc' |
Detailed Description
- History
- refactoring 03-2011 [MI]
Function Documentation
| subroutine,public qs_vxc::qs_vxc_create | ( | TYPE(qs_environment_type),pointer | qs_env, |
| TYPE(qs_rho_type),pointer | rho_struct, | ||
| TYPE(section_vals_type),pointer | xc_section, | ||
| TYPE(pw_p_type),dimension(:),pointer | vxc_rho, | ||
| TYPE(pw_p_type),dimension(:),pointer | vxc_tau, | ||
| REAL(KIND=dp) | exc, | ||
| LOGICAL,intent(in),optional | just_energy, | ||
| REAL(KIND=dp),intent(in),optional | adiabatic_rescale_factor, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
calculates and allocates the xc potential, already reducing it to the dependence on rho and the one on tau
- Parameters:
-
vxc_rho will contain the v_xc part that depend on rho (if one of the choosen xc functionals has it it is allocated and you are responsible for it) vxc_tau will contain the kinetic (tau) part of v_xc (if one of the choosen xc functionals has it it is allocated and you are responsible for it) qs_env qs_environment to get all the needed things rho_struct density for which v_xc is calculated just_energy if true calculates just the energy, and does not allocate v_*_rspace error variable to control error logging, stopping,... see module cp_error_handling
- History
- 05.2002 modified to use the mp_allgather function each pe computes only part of the grid and this is broadcasted to all instead of summed. This scales significantly better (e.g. factor 3 on 12 cpus 32 H2O) [Joost VdV]
- moved to qs_ks_methods [fawzi]
- sic alterations [Joost VandeVondele]
Definition at line 95 of file qs_vxc.f90.
References qs_dispersion_nonloc::calculate_dispersion_nonloc(), pw_types::COMPLEXDATA1D, CPPostcondition, CPPostconditionNoFail, error, qs_mo_types::get_mo_set(), qs_environment_types::get_qs_env(), pw_methods::pw_axpy(), pw_env_types::pw_env_get(), pw_grids::pw_grid_compare(), pw_pool_types::pw_pool_create_pw(), input_constants::sic_ad, timings::timeset(), and xc::xc_exc_calc().
Referenced by qs_linres_epr_nablavks::epr_nablavks(), harris_force::harris_calc_nsc_force(), harris_functional::harris_energy_correction(), harris_force::harris_force_correction(), harris_force::harris_force_EVal(), harris_force::harris_force_test_integral_vxc(), kg_correction::kg_ekin_subset(), qs_ks_methods::qs_ks_build_kohn_sham_matrix(), and xc_adiabatic_utils::rescale_xc_potential().
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Variable Documentation
| CHARACTER(len=*),parameter,private qs_vxc::moduleN = 'qs_vxc' |
Definition at line 66 of file qs_vxc.f90.
