Documentation for module qs_fb_env_methods

...

source: qs_fb_env_methods.F
Loading...

public Subroutines/Functions:

Builds an fb_atomic_halo_list object using information from fb_env
Automatically generate the cutoff radii of atoms used for constructing the atomic halos, based on basis set cutoff ranges for each kind
Do filtered matrix method diagonalisation
Read input sections for filter matrix method
Write out parameters used for the filter matrix method to output

SUBROUTINEfb_env_build_atomic_halos(fb_env, qs_env, scf_section)

Builds an fb_atomic_halo_list object using information from fb_env

Arguments:
TYPE(fb_env_obj),
INTENT(inout)
:: fb_env the fb_env object
POINTER
:: qs_env quickstep environment (need this to access particle) positions and their kinds as well as which particles are local to this process
POINTER
:: scf_section SCF input section, for printing output

SUBROUTINEfb_env_build_rcut_auto(fb_env, qs_env)

Automatically generate the cutoff radii of atoms used for constructing the atomic halos, based on basis set cutoff ranges for each kind

Arguments:
TYPE(fb_env_obj),
INTENT(inout)
:: fb_env the filter matrix environment
POINTER
:: qs_env quickstep environment

SUBROUTINEfb_env_do_diag(fb_env, qs_env, matrix_ks, matrix_s, scf_section, diis_step)

Do filtered matrix method diagonalisation

Arguments:
TYPE(fb_env_obj),
INTENT(inout)
:: fb_env the filter matrix environment
POINTER
:: qs_env quickstep environment
POINTER
:: matrix_ks(:) DBCSR system (unfiltered) input KS matrix
POINTER
:: matrix_s(:) DBCSR system (unfiltered) input overlap matrix
POINTER
:: scf_section SCF input section
LOGICAL,
INTENT(inout)
:: diis_step whether we are doing a DIIS step

SUBROUTINEfb_env_read_input(fb_env, scf_section)

Read input sections for filter matrix method

Arguments:
TYPE(fb_env_obj),
INTENT(inout)
:: fb_env the filter matrix environment
POINTER
:: scf_section SCF input section

SUBROUTINEfb_env_write_info(fb_env, qs_env, scf_section)

Write out parameters used for the filter matrix method to output

Arguments:
TYPE(fb_env_obj),
INTENT(in)
:: fb_env the filter matrix environment
POINTER
:: qs_env quickstep environment
POINTER
:: scf_section SCF input section