Documentation for module qs_linres_methods

localize wavefunctions linear response scf

source: qs_linres_methods.F
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public Subroutines/Functions:

Find the centers and spreads of the wfn, if required apply a localization algorithm
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scf loop to optimize the first order wavefunctions (psi1) given a perturbation as an operator applied to the ground state orbitals (h1_psi0)
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SUBROUTINElinres_localize(qs_env, linres_control, nspins, centers_only)

Find the centers and spreads of the wfn, if required apply a localization algorithm

Arguments:
POINTER
:: qs_env ...
POINTER
:: linres_control ...
INTEGER,
INTENT(in)
:: nspins ...
LOGICAL,
INTENT(in),
OPTIONAL
:: centers_only ...

SUBROUTINElinres_read_restart(qs_env, linres_section, vec, ivec, tag, ind)

...

Arguments:
POINTER
:: qs_env ...
POINTER
:: linres_section ...
POINTER
:: vec(:) ...
INTEGER,
INTENT(in)
:: ivec ...
CHARACTER(*)
:: tag ...
INTEGER,
INTENT(inout),
OPTIONAL
:: ind ...

SUBROUTINElinres_solver(p_env, qs_env, psi1, h1_psi0, psi0_order, should_stop)

scf loop to optimize the first order wavefunctions (psi1) given a perturbation as an operator applied to the ground state orbitals (h1_psi0)

Arguments:
POINTER
:: p_env ...
POINTER
:: qs_env ...
POINTER
:: psi1(:) ...
POINTER
:: h1_psi0(:) ...
POINTER
:: psi0_order(:) ...
LOGICAL,
INTENT(out)
:: should_stop ...

SUBROUTINElinres_write_restart(qs_env, linres_section, vec, ivec, tag, ind)

...

Arguments:
POINTER
:: qs_env ...
POINTER
:: linres_section ...
POINTER
:: vec(:) ...
INTEGER,
INTENT(in)
:: ivec ...
CHARACTER(*)
:: tag ...
INTEGER,
INTENT(in),
OPTIONAL
:: ind ...