Documentation for module qs_loc_methods

Driver for the localization that should be general for all the methods available and all the definition of the spread functional Write centers, spread and cubes only if required and for the selected states The localized functions are copied in the standard mos array for the next use

source: qs_loc_methods.F
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public Subroutines/Functions:

set up the calculation of localized orbitals
write the cube files for a set of selected states

SUBROUTINEqs_loc_driver(qs_env, qs_loc_env, print_loc_section, myspin, ext_mo_coeff)

set up the calculation of localized orbitals

Arguments:
POINTER
:: qs_env ...
POINTER
:: qs_loc_env ...
POINTER
:: print_loc_section ...
INTEGER,
INTENT(in),
OPTIONAL
:: myspin ...
TYPE(cp_fm_type),
OPTIONAL, POINTER
:: ext_mo_coeff ...

SUBROUTINEqs_print_cubes(qs_env, mo_coeff, nstates, state_list, centers, print_key, root, ispin, idir, state0, file_position)

write the cube files for a set of selected states

Arguments:
POINTER
:: qs_env ...
TYPE(cp_fm_type),
POINTER
:: mo_coeff set mos from which the states to be printed are extracted
INTEGER,
INTENT(in)
:: nstates number of states to be printed
INTEGER,
POINTER
:: state_list(:) list of the indexes of the states to be printed
REAL(dp),
POINTER
:: centers(:,:) centers and spread, all=0 if they hva not been calculated
POINTER
:: print_key ...
CHARACTER(*)
:: root initial part of the cube file names
INTEGER,
INTENT(in),
OPTIONAL
:: ispin ...
INTEGER,
INTENT(in),
OPTIONAL
:: idir ...
INTEGER,
OPTIONAL
:: state0 ...
OPTIONAL
:: file_position ...