Documentation for module molden_utils

Functions handling the MOLDEN format. Split from mode_selective.

source: molden_utils.F
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public Subroutines/Functions:

Write out the MOs in molden format for visualisation
writes the output for vibrational analysis in MOLDEN format

SUBROUTINEwrite_mos_molden(mos, qs_kind_set, particle_set, print_section)

Write out the MOs in molden format for visualisation

Arguments:
POINTER
:: mos(:) the set of MOs (both spins, if UKS)
POINTER
:: qs_kind_set(:) for basis set info
POINTER
:: particle_set(:) particles data structure, for positions and kinds
POINTER
:: print_section input section containing relevant print key

SUBROUTINEwrite_vibrations_molden(input, particles, freq, eigen_vec, intensities, calc_intens, dump_only_positive, logger, list)

writes the output for vibrational analysis in MOLDEN format

Arguments:
POINTER
:: input ...
POINTER
:: particles(:) ...
REAL(dp)
:: freq(:) ...
REAL(dp)
:: eigen_vec(:,:) ...
REAL(dp),
POINTER
:: intensities(:) ...
LOGICAL
:: calc_intens ...
LOGICAL
:: dump_only_positive ...
POINTER
:: logger ...
INTEGER,
OPTIONAL, POINTER
:: list(:) array of mobile atom indices