g tensor calculation by dfpt Initialization of the epr_env, creation of the special neighbor lists Perturbation Hamiltonians by application of the p and rxp oprtators to psi0 Write output Deallocate everything More...
Functions | |
| subroutine, public | epr_env_init (epr_env, qs_env, error) |
| Initialize the epr environment. | |
| subroutine, public | epr_env_cleanup (epr_env, error) |
| Deallocate the epr environment. | |
Variables | |
| CHARACTER(len=*), parameter, private | moduleN = 'qs_linres_epr_utils' |
Detailed Description
g tensor calculation by dfpt Initialization of the epr_env, creation of the special neighbor lists Perturbation Hamiltonians by application of the p and rxp oprtators to psi0 Write output Deallocate everything
- Note:
- The psi0 should be localized the Sebastiani method works within the assumption that the orbitals are completely contained in the simulation box
- History
- created 07-2005 [MI]
Function Documentation
| subroutine,public qs_linres_epr_utils::epr_env_cleanup | ( | TYPE(epr_env_type) | epr_env, |
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Deallocate the epr environment.
- History
- 07.2005 created [MI]
Definition at line 263 of file qs_linres_epr_utils.f90.
References CPPostcondition, qs_linres_types::deallocate_nablavks_atom_set(), and qs_rho_atom_types::deallocate_rho_atom_set().
Referenced by epr_env_init(), and qs_linres_module::linres_calculation().
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| subroutine,public qs_linres_epr_utils::epr_env_init | ( | TYPE(epr_env_type) | epr_env, |
| TYPE(qs_environment_type),pointer | qs_env, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Initialize the epr environment.
- History
- 07.2006 created [MI]
Definition at line 77 of file qs_linres_epr_utils.f90.
References physcon::a_fine, pw_types::COMPLEXDATA1D, cp_output_handling::cp_print_key_finished_output(), CPPostcondition, epr_env_cleanup(), mathconstants::fourpi, qs_environment_types::get_qs_env(), pw_env_types::pw_env_get(), pw_pool_types::pw_pool_create_pw(), input_section_types::section_vals_get_subs_vals(), and timings::timeset().
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Variable Documentation
| CHARACTER(len=*),parameter,private qs_linres_epr_utils::moduleN = 'qs_linres_epr_utils' |
Definition at line 67 of file qs_linres_epr_utils.f90.
