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(git:b77b4be)
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(git:b77b4be)
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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...
Data Types | |
| type | localized_wfn_control_type |
| A type that holds controlling information for the calculation of the spread of wfn and the optimization of the spread functional. More... | |
| type | qs_loc_env_type |
| contains all the info needed by quickstep to calculate the spread of a selected set of orbitals and if required to minimize or maximize the spread by rotation of the orbitals More... | |
Functions/Subroutines | |
| subroutine, public | qs_loc_env_create (qs_loc_env) |
| ... | |
| subroutine, public | qs_loc_env_release (qs_loc_env) |
| ... | |
| subroutine, public | localized_wfn_control_create (localized_wfn_control) |
| create the localized_wfn_control_type | |
| subroutine, public | localized_wfn_control_release (localized_wfn_control) |
| release 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) |
| ... | |
| 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) |
| ... | |
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.
| subroutine, public qs_loc_types::qs_loc_env_create | ( | type(qs_loc_env_type), intent(out) | qs_loc_env | ) |
...
| qs_loc_env | ... |
Definition at line 165 of file qs_loc_types.F.
| subroutine, public qs_loc_types::qs_loc_env_release | ( | type(qs_loc_env_type), intent(inout) | qs_loc_env | ) |
...
| qs_loc_env | ... |
Definition at line 191 of file qs_loc_types.F.
| subroutine, public qs_loc_types::localized_wfn_control_create | ( | type(localized_wfn_control_type), pointer | localized_wfn_control | ) |
create the localized_wfn_control_type
| localized_wfn_control | ... |
Definition at line 233 of file qs_loc_types.F.
| subroutine, public qs_loc_types::localized_wfn_control_release | ( | type(localized_wfn_control_type), pointer | localized_wfn_control | ) |
release the localized_wfn_control_type
| localized_wfn_control | ... |
Definition at line 261 of file qs_loc_types.F.
| subroutine, public qs_loc_types::get_qs_loc_env | ( | type(qs_loc_env_type), intent(in) | 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_type), dimension(:), optional, pointer | moloc_coeff, | ||
| type(dbcsr_p_type), dimension(:, :), optional, pointer | op_sm_set, | ||
| type(cp_fm_type), dimension(:, :), optional, pointer | op_fm_set, | ||
| type(mp_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 | ||
| ) |
...
| qs_loc_env | ... |
| cell | ... |
| local_molecules | ... |
| localized_wfn_control | ... |
| moloc_coeff | ... |
| op_sm_set | ... |
| op_fm_set | ... |
| para_env | ... |
| particle_set | ... |
| weights | ... |
| dim_op | ... |
Definition at line 315 of file qs_loc_types.F.
| subroutine, public qs_loc_types::set_qs_loc_env | ( | type(qs_loc_env_type), intent(inout) | 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_type), dimension(:), optional, pointer | moloc_coeff, | ||
| type(dbcsr_p_type), dimension(:, :), optional, pointer | op_sm_set, | ||
| type(cp_fm_type), dimension(:, :), optional, pointer | op_fm_set, | ||
| type(mp_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 | ||
| ) |
...
| qs_loc_env | ... |
| cell | ... |
| local_molecules | ... |
| localized_wfn_control | ... |
| moloc_coeff | ... |
| op_sm_set | ... |
| op_fm_set | ... |
| para_env | ... |
| particle_set | ... |
| weights | ... |
| dim_op | ... |
Definition at line 365 of file qs_loc_types.F.
1.9.8