Documentation for module qs_initial_guess

Routines to somehow generate an intial guess

source: qs_initial_guess.F
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public Subroutines/Functions:

returns a block diagonal density matrix. Blocks correspond to the atomic densities.
returns a block diagonal fock matrix.
can use a variety of methods to come up with an initial density matrix and optionally an initial wavefunction
returns a block diagonal density matrix. Blocks correspond to the mopac initial guess.

SUBROUTINEcalculate_atomic_block_dm(pmatrix, matrix_s, particle_set, atomic_kind_set, qs_kind_set, nspin, nelectron_spin, ounit)

returns a block diagonal density matrix. Blocks correspond to the atomic densities.

Arguments:
INTENT(inout)
:: pmatrix(:) ...
TYPE(dbcsr_type),
INTENT(inout)
:: matrix_s ...
POINTER
:: particle_set(:) ...
POINTER
:: atomic_kind_set(:) ...
POINTER
:: qs_kind_set(:) ...
INTEGER,
INTENT(in)
:: nspin ...
INTEGER,
INTENT(in)
:: nelectron_spin(:) ...
INTEGER,
INTENT(in)
:: ounit ...

SUBROUTINEcalculate_atomic_fock_matrix(matrix_f, particle_set, atomic_kind_set, qs_kind_set, ounit)

returns a block diagonal fock matrix.

Arguments:
TYPE(dbcsr_type),
INTENT(inout)
:: matrix_f ...
POINTER
:: particle_set(:) ...
POINTER
:: atomic_kind_set(:) ...
POINTER
:: qs_kind_set(:) ...
INTEGER,
INTENT(in)
:: ounit ...

SUBROUTINEcalculate_first_density_matrix(scf_env, qs_env)

can use a variety of methods to come up with an initial density matrix and optionally an initial wavefunction

Arguments:
POINTER
:: scf_env SCF environment information
POINTER
:: qs_env QS environment

SUBROUTINEcalculate_mopac_dm(pmat, matrix_s, has_unit_metric, dft_control, particle_set, atomic_kind_set, qs_kind_set, nspin, nelectron_spin, para_env)

returns a block diagonal density matrix. Blocks correspond to the mopac initial guess.

Arguments:
INTENT(inout)
:: pmat(:) ...
TYPE(dbcsr_type),
INTENT(inout)
:: matrix_s ...
LOGICAL
:: has_unit_metric ...
POINTER
:: dft_control ...
POINTER
:: particle_set(:) ...
POINTER
:: atomic_kind_set(:) ...
POINTER
:: qs_kind_set(:) ...
INTEGER,
INTENT(in)
:: nspin ...
INTEGER,
INTENT(in)
:: nelectron_spin(:) ...
:: para_env ...