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(git:6a2e663)
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(git:6a2e663)
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wrapper for the pools of matrixes More...
Functions/Subroutines | |
| subroutine, public | mpools_retain (mpools) |
| retains the given qs_matrix_pools_type More... | |
| subroutine, public | mpools_release (mpools) |
| releases the given mpools More... | |
| subroutine, public | mpools_get (mpools, ao_mo_fm_pools, ao_ao_fm_pools, mo_mo_fm_pools, ao_mosub_fm_pools, mosub_mosub_fm_pools, maxao_maxmo_fm_pool, maxao_maxao_fm_pool, maxmo_maxmo_fm_pool) |
| returns various attributes of the mpools (notably the pools contained in it) More... | |
| subroutine, public | mpools_create (mpools) |
| creates a mpools More... | |
| subroutine, public | mpools_rebuild_fm_pools (mpools, mos, blacs_env, para_env, nmosub) |
| rebuilds the pools of the (ao x mo, ao x ao , mo x mo) full matrixes More... | |
wrapper for the pools of matrixes
| subroutine, public qs_matrix_pools::mpools_retain | ( | type(qs_matrix_pools_type), pointer | mpools | ) |
retains the given qs_matrix_pools_type
| mpools | the matrix pools type to retain |
Definition at line 85 of file qs_matrix_pools.F.
| subroutine, public qs_matrix_pools::mpools_release | ( | type(qs_matrix_pools_type), pointer | mpools | ) |
releases the given mpools
| mpools | the matrix pools type to retain |
Definition at line 100 of file qs_matrix_pools.F.
| subroutine, public qs_matrix_pools::mpools_get | ( | type(qs_matrix_pools_type), intent(in) | mpools, |
| type(cp_fm_pool_p_type), dimension(:), optional, pointer | ao_mo_fm_pools, | ||
| type(cp_fm_pool_p_type), dimension(:), optional, pointer | ao_ao_fm_pools, | ||
| type(cp_fm_pool_p_type), dimension(:), optional, pointer | mo_mo_fm_pools, | ||
| type(cp_fm_pool_p_type), dimension(:), optional, pointer | ao_mosub_fm_pools, | ||
| type(cp_fm_pool_p_type), dimension(:), optional, pointer | mosub_mosub_fm_pools, | ||
| type(cp_fm_pool_type), optional, pointer | maxao_maxmo_fm_pool, | ||
| type(cp_fm_pool_type), optional, pointer | maxao_maxao_fm_pool, | ||
| type(cp_fm_pool_type), optional, pointer | maxmo_maxmo_fm_pool | ||
| ) |
returns various attributes of the mpools (notably the pools contained in it)
| mpools | the matrix pools object you want info about |
| ao_mo_fm_pools | ... |
| ao_ao_fm_pools | ... |
| mo_mo_fm_pools | ... |
| ao_mosub_fm_pools | ... |
| mosub_mosub_fm_pools | ... |
| maxao_maxmo_fm_pool | ... |
| maxao_maxao_fm_pool | ... |
| maxmo_maxmo_fm_pool | ... |
Definition at line 138 of file qs_matrix_pools.F.
| subroutine, public qs_matrix_pools::mpools_create | ( | type(qs_matrix_pools_type), pointer | mpools | ) |
creates a mpools
| mpools | the mpools to create |
Definition at line 185 of file qs_matrix_pools.F.
| subroutine, public qs_matrix_pools::mpools_rebuild_fm_pools | ( | type(qs_matrix_pools_type), pointer | mpools, |
| type(mo_set_type), dimension(:), intent(in) | mos, | ||
| type(cp_blacs_env_type), pointer | blacs_env, | ||
| type(mp_para_env_type), pointer | para_env, | ||
| integer, dimension(2), intent(in), optional | nmosub | ||
| ) |
rebuilds the pools of the (ao x mo, ao x ao , mo x mo) full matrixes
| mpools | the environment where the pools should be rebuilt |
| mos | the molecular orbitals (qs_envc), must contain up to date nmo and nao |
| blacs_env | the blacs environment of the full matrixes |
| para_env | the parallel environment of the matrixes |
| nmosub | number of the orbitals for the creation of the pools containing only a subset of mos (OPTIONAL) |
Definition at line 209 of file qs_matrix_pools.F.
1.9.1