New version of the module for the localization of the molecular orbitals This should be able to use different definition of the spread functional It should also calculate the integrals analytically so that it can be used irrespective of the pw_env and the collocation of wfn on the grids It should also work with a selected set of states, instead than all of them, in this case one should check that the selected states have the same occupation number The spread functional can be only estimated, or also optimized by minimization and in principle also maximization should be available. This operations can be required irrespective of the printing requirements It would be highly desirable to do all this along a MD run every N steps, and have a trajectory of the centeroids of the localized wfn In addition these functions can be used for properties calculations like NMR and XAS. Therefore it is necessary that the rotated wfn are then copied in the mos fm matrix to be available for next use. More...
Classes | |
| struct | qs_loc_env_new_type |
| contains all the info needed by quickstep to calculate the spread of a selectedset of orbitals and if required to minimize or mazimize the spread by rotation of the orbitals More... | |
| struct | localized_wfn_control_type |
| A type that holds controling information for the calculation of the spread of wfn and theoptimization of the spread functional. More... | |
Functions | |
| subroutine, public | qs_loc_env_create (qs_loc_env, error) |
| subroutine, public | qs_loc_env_destroy (qs_loc_env, error) |
| subroutine, public | qs_loc_env_release (qs_loc_env, error) |
| subroutine, public | qs_loc_env_retain (qs_loc_env, error) |
| subroutine, public | localized_wfn_control_create (localized_wfn_control, error) |
| create the localized_wfn_control_type | |
| subroutine, public | localized_wfn_control_release (localized_wfn_control, error) |
| release the localized_wfn_control_type | |
| subroutine | localized_wfn_control_retain (localized_wfn_control, error) |
| retain the localized_wfn_control_type | |
| subroutine, public | get_qs_loc_env (qs_loc_env, cell, local_molecules, localized_wfn_control, moloc_coeff, op_sm_set, op_fm_set, para_env, particle_set, weights, dim_op, error) |
| subroutine, public | set_qs_loc_env (qs_loc_env, cell, local_molecules, localized_wfn_control, moloc_coeff, op_sm_set, op_fm_set, para_env, particle_set, weights, dim_op, error) |
Variables | |
| CHARACTER(len=*), parameter, private | moduleN = 'qs_loc_types' |
Detailed Description
New version of the module for the localization of the molecular orbitals This should be able to use different definition of the spread functional It should also calculate the integrals analytically so that it can be used irrespective of the pw_env and the collocation of wfn on the grids It should also work with a selected set of states, instead than all of them, in this case one should check that the selected states have the same occupation number The spread functional can be only estimated, or also optimized by minimization and in principle also maximization should be available. This operations can be required irrespective of the printing requirements It would be highly desirable to do all this along a MD run every N steps, and have a trajectory of the centeroids of the localized wfn In addition these functions can be used for properties calculations like NMR and XAS. Therefore it is necessary that the rotated wfn are then copied in the mos fm matrix to be available for next use.
Function Documentation
| subroutine,public qs_loc_types::get_qs_loc_env | ( | TYPE(qs_loc_env_new_type),pointer | qs_loc_env, |
| TYPE(cell_type),optional,pointer | cell, | ||
| TYPE(distribution_1d_type),optional,pointer | local_molecules, | ||
| TYPE(localized_wfn_control_type),optional,pointer | localized_wfn_control, | ||
| TYPE(cp_fm_p_type),dimension(:),optional,pointer | moloc_coeff, | ||
| TYPE(cp_dbcsr_p_type),dimension(:, :),optional,pointer | op_sm_set, | ||
| TYPE(cp_fm_p_type),dimension(:, :),optional,pointer | op_fm_set, | ||
| TYPE(cp_para_env_type),optional,pointer | para_env, | ||
| TYPE(particle_type),dimension(:),optional,pointer | particle_set, | ||
| REAL(dp),dimension(6),optional | weights, | ||
| INTEGER,optional | dim_op, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
- History
- 04-05 created
Definition at line 432 of file qs_loc_types.f90.
References error, and particle_set.
Referenced by xas_tp_scf::cls_prepare_states(), qs_linres_current_utils::current_env_init(), qs_loc_utils::get_berry_operator(), qs_linres_methods::linres_localize(), qs_loc_utils::qs_loc_control_init(), qs_loc_methods::qs_loc_driver(), and qs_loc_utils::qs_loc_init().
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| subroutine,public qs_loc_types::localized_wfn_control_create | ( | TYPE(localized_wfn_control_type),pointer | localized_wfn_control, |
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
create the localized_wfn_control_type
- History
- 04.2005 created [MI]
Definition at line 329 of file qs_loc_types.f90.
References CPPostcondition.
Referenced by qs_scf_post_se::scf_post_calculation_se().
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| subroutine,public qs_loc_types::localized_wfn_control_release | ( | TYPE(localized_wfn_control_type),pointer | localized_wfn_control, |
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
release the localized_wfn_control_type
- History
- 04.2005 created [MI]
Definition at line 365 of file qs_loc_types.f90.
References CPPostcondition.
Referenced by qs_loc_env_destroy(), and set_qs_loc_env().
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| subroutine qs_loc_types::localized_wfn_control_retain | ( | TYPE(localized_wfn_control_type),pointer | localized_wfn_control, |
| TYPE(cp_error_type),intent(inout) | error | ||
| ) | [private] |
retain the localized_wfn_control_type
- History
- 04.2005 created [MI]
Definition at line 407 of file qs_loc_types.f90.
Referenced by set_qs_loc_env().
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| subroutine,public qs_loc_types::qs_loc_env_create | ( | TYPE(qs_loc_env_new_type),pointer | qs_loc_env, |
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
- History
- 04-05 created
Definition at line 168 of file qs_loc_types.f90.
References CPPostcondition.
Referenced by qs_scf_post_gpw::scf_post_calculation_gpw().
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| subroutine,public qs_loc_types::qs_loc_env_destroy | ( | TYPE(qs_loc_env_new_type),pointer | qs_loc_env, |
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
- History
- 04-05 created
Definition at line 209 of file qs_loc_types.f90.
References cell_types::cell_release(), cp_dbcsr_operations::cp_dbcsr_deallocate_matrix(), cp_para_env::cp_para_env_release(), CPPostcondition, distribution_1d_types::distribution_1d_release(), and localized_wfn_control_release().
Referenced by qs_loc_env_release().
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| subroutine,public qs_loc_types::qs_loc_env_release | ( | TYPE(qs_loc_env_new_type),pointer | qs_loc_env, |
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
- History
- 04-05 created
Definition at line 275 of file qs_loc_types.f90.
References CPPreconditionNoFail, and qs_loc_env_destroy().
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| subroutine,public qs_loc_types::qs_loc_env_retain | ( | TYPE(qs_loc_env_new_type),pointer | qs_loc_env, |
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
- History
- 04-05 created
Definition at line 303 of file qs_loc_types.f90.
References CPPreconditionNoFail.
| subroutine,public qs_loc_types::set_qs_loc_env | ( | TYPE(qs_loc_env_new_type),pointer | qs_loc_env, |
| TYPE(cell_type),optional,pointer | cell, | ||
| TYPE(distribution_1d_type),optional,pointer | local_molecules, | ||
| TYPE(localized_wfn_control_type),optional,pointer | localized_wfn_control, | ||
| TYPE(cp_fm_p_type),dimension(:),optional,pointer | moloc_coeff, | ||
| TYPE(cp_dbcsr_p_type),dimension(:, :),optional,pointer | op_sm_set, | ||
| TYPE(cp_fm_p_type),dimension(:, :),optional,pointer | op_fm_set, | ||
| TYPE(cp_para_env_type),optional,pointer | para_env, | ||
| TYPE(particle_type),dimension(:),optional,pointer | particle_set, | ||
| REAL(dp),dimension(6),optional | weights, | ||
| INTEGER,optional | dim_op, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
- History
- 04-05 created
Definition at line 486 of file qs_loc_types.f90.
References cell_types::cell_release(), cp_para_env::cp_para_env_release(), CPPostcondition, distribution_1d_types::distribution_1d_release(), error, localized_wfn_control_release(), localized_wfn_control_retain(), and particle_set.
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Variable Documentation
| CHARACTER(len=*),parameter,private qs_loc_types::moduleN = 'qs_loc_types' |
Definition at line 51 of file qs_loc_types.f90.
