Functions handling the MOLDEN format. Split from mode_selective. More...

Functions/Subroutines
subroutine, public	write_mos_molden (mos, qs_kind_set, particle_set, print_section)
	Write out the MOs in molden format for visualisation. More...

subroutine, public	write_vibrations_molden (input, particles, freq, eigen_vec, intensities, calc_intens, dump_only_positive, logger, list)
	writes the output for vibrational analysis in MOLDEN format More...

Detailed Description

Functions handling the MOLDEN format. Split from mode_selective.

Function/Subroutine Documentation

subroutine, public molden_utils::write_mos_molden	(	type(mo_set_type), dimension(:), intent(in)	mos,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		type(particle_type), dimension(:), pointer	particle_set,
		type(section_vals_type), pointer	print_section
	)

Write out the MOs in molden format for visualisation.

Parameters

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

Definition at line 64 of file molden_utils.F.

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subroutine, public molden_utils::write_vibrations_molden	(	type(section_vals_type), pointer	input,
		type(particle_type), dimension(:), pointer	particles,
		real(kind=dp), dimension(:)	freq,
		real(kind=dp), dimension(:, :)	eigen_vec,
		real(kind=dp), dimension(:), pointer	intensities,
		logical, intent(in)	calc_intens,
		logical, intent(in)	dump_only_positive,
		type(cp_logger_type), pointer	logger,
		integer, dimension(:), optional, pointer	list
	)

writes the output for vibrational analysis in MOLDEN format

Parameters

Definition at line 397 of file molden_utils.F.

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