K-point MO wavefunction dump to TEXT file for post-processing (PDOS, etc.) More...

Functions/Subroutines
subroutine, public	write_kpoint_mo_data (qs_env, print_section)
	Write k-point resolved MO data to formatted text file.

Variables
integer, parameter, public	mokp_overlap_gto = 1

integer, parameter, public	mokp_overlap_matrix = 2

Detailed Description

K-point MO wavefunction dump to TEXT file for post-processing (PDOS, etc.)

History: 2026.02 created

Function/Subroutine Documentation

◆ write_kpoint_mo_data()

subroutine, public kpoint_mo_dump::write_kpoint_mo_data	(	type(qs_environment_type), pointer	qs_env,
		type(section_vals_type), pointer	print_section
	)

Write k-point resolved MO data to formatted text file.

The output file contains, for each k-point:

Eigenvalues and occupations
MO coefficient matrix C(k) (real and imaginary parts)
Overlap matrix S(k) (if OVERLAP_EXPORT_TYPE = MATRIX) Plus a header with cell, atom info, and either GTO basis set definition (OVERLAP_EXPORT_TYPE = GTO) or AO angular momentum map (OVERLAP_EXPORT_TYPE = MATRIX).

Parallel strategy: MO coefficients: cp_fm_get_submatrix (collective on kp-group), then para_env_inter_kpsum to collect across groups. S(k): Built on global communicator using rskp_transform, then copy_dbcsr_to_fm + cp_fm_get_submatrix. File write: Only on ionode (cp_print_key_unit_nr returns -1 elsewhere).

Parameters

qs_env	the QS environment (after converged SCF with k-points)
print_section	the &MO_KP print key section (contains NDIGITS, OVERLAP_EXPORT_TYPE)

Definition at line 94 of file kpoint_mo_dump.F.

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Variable Documentation

◆ mokp_overlap_gto

integer, parameter, public kpoint_mo_dump::mokp_overlap_gto = 1

Definition at line 67 of file kpoint_mo_dump.F.

◆ mokp_overlap_matrix

integer, parameter, public kpoint_mo_dump::mokp_overlap_matrix = 2