Documentation for module mscfg_types

Types used to generate the molecular SCF guess

source: mscfg_types.F
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public Types:

molecular_scf_guess_env_type
...

public Subroutines/Functions:

Creates a distributed matrix from MOs on fragments
Destroyes both data and environment
Allocates data

Parameters:

INTEGER
:: mscfg_max_moset_size = 2

public Types:

TYPE :: molecular_scf_guess_env_type

...


LOGICAL
:: is_fast_dirty ...
LOGICAL
:: is_crystal ...
INTEGER
:: nfrags ...
REAL(dp),
DIMENSION(:), ALLOCATABLE :: energy_of_frag ...
INTEGER,
DIMENSION(:), ALLOCATABLE :: nmosets_of_frag ...
TYPE(dbcsr_type),
DIMENSION(:,:), ALLOCATABLE :: mos_of_frag ...

SUBROUTINEget_matrix_from_submatrices(mscfg_env, matrix_out, iset)

Creates a distributed matrix from MOs on fragments

Arguments:
INTENT(in)
:: mscfg_env env containing MOs of fragments
TYPE(dbcsr_type),
INTENT(inout)
:: matrix_out all existing blocks will be deleted!
INTEGER,
INTENT(in)
:: iset which set of MOs in mscfg_env has to be converted (e.g. spin)

SUBROUTINEmolecular_scf_guess_env_destroy(env)

Destroyes both data and environment

Arguments:
:: env ...

SUBROUTINEmolecular_scf_guess_env_init(env, nfrags)

Allocates data

Arguments:
:: env ...
INTEGER,
INTENT(in)
:: nfrags number of entries