Documentation for module molecular_states

Routines for the calculation of molecular states

source: molecular_states.F
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public Subroutines/Functions:

constructs molecular states. mo_localized gets overwritten!

SUBROUTINEconstruct_molecular_states(molecule_set, mo_localized, mo_coeff, mo_eigenvalues, hks, matrix_s, qs_env, wf_r, wf_g, loc_print_section, particles, tag, marked_states)

constructs molecular states. mo_localized gets overwritten!

Arguments:
POINTER
:: molecule_set(:) ...
TYPE(cp_fm_type),
POINTER
:: mo_localized ...
TYPE(cp_fm_type),
POINTER
:: mo_coeff ...
REAL(dp),
POINTER
:: mo_eigenvalues(:) ...
TYPE(dbcsr_type),
POINTER
:: hks ...
TYPE(dbcsr_type),
POINTER
:: matrix_s ...
POINTER
:: qs_env ...
TYPE(pw_p_type),
INTENT(inout)
:: wf_r ...
TYPE(pw_p_type),
INTENT(inout)
:: wf_g ...
POINTER
:: loc_print_section ...
POINTER
:: particles ...
CHARACTER(*),
INTENT(in)
:: tag ...
INTEGER,
POINTER
:: marked_states(:) ...