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/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_elec_field.F87 LOGICAL :: found, new_atom_b, omit_headers local
290 … CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
293 para_env, output_unit=iw, omit_headers=omit_headers)
295 para_env, output_unit=iw, omit_headers=omit_headers)
297 para_env, output_unit=iw, omit_headers=omit_headers)
299 para_env, output_unit=iw, omit_headers=omit_headers)
301 para_env, output_unit=iw, omit_headers=omit_headers)
303 para_env, output_unit=iw, omit_headers=omit_headers)
H A Dcp_dbcsr_output.F134 IF (PRESENT(omit_headers)) THEN
135 my_omit_headers = omit_headers
242 IF (PRESENT(omit_headers)) THEN
243 my_omit_headers = omit_headers
398 IF (omit_headers) THEN
420 IF (omit_headers) THEN
434 IF (.NOT. omit_headers) THEN
541 IF (omit_headers) THEN
563 IF (omit_headers) THEN
577 IF (.NOT. omit_headers) THEN
[all …]
H A Dqs_spin_orbit.F86 LOGICAL :: found, new_atom_b, omit_headers local
290 … CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
292 para_env, output_unit=iw, omit_headers=omit_headers)
294 para_env, output_unit=iw, omit_headers=omit_headers)
296 para_env, output_unit=iw, omit_headers=omit_headers)
H A Dqs_core_hamiltonian.F597 LOGICAL :: omit_headers local
622 … CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
634 output_unit=iw, omit_headers=omit_headers)
642 output_unit=iw, omit_headers=omit_headers)
662 output_unit=iw, omit_headers=omit_headers)
685 … para_env, output_unit=iw, omit_headers=omit_headers)
706 output_unit=iw, omit_headers=omit_headers)
H A Dqs_fermi_contact.F87 LOGICAL :: found, new_atom_b, omit_headers local
284 … CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
287 para_env, output_unit=iw, omit_headers=omit_headers)
H A Dqs_scf_output.F511 LOGICAL :: do_kpoints, omit_headers local
529 CALL section_vals_val_get(input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
542 output_unit=iw, omit_headers=omit_headers)
558 … scale=evolt, output_unit=iw, omit_headers=omit_headers)
561 output_unit=iw, omit_headers=omit_headers)
H A Dqs_scf_post_se.F606 LOGICAL :: omit_headers local
699 CALL section_vals_val_get(input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
708 para_env, output_unit=iw, omit_headers=omit_headers)
724 para_env, output_unit=iw, omit_headers=omit_headers)
H A Dqs_dftb_matrices.F110 LOGICAL :: defined, found, omit_headers, use_virial local
448 … CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
457 output_unit=iw, omit_headers=omit_headers)
472 output_unit=iw, omit_headers=omit_headers)
478 output_unit=iw, omit_headers=omit_headers)
H A Dqs_force.F138 LOGICAL :: has_unit_metric, omit_headers local
266 … CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
270 … para_env, output_unit=iw, omit_headers=omit_headers)
H A Dxtb_matrices.F135 ghost_a, norml1, norml2, omit_headers, & local
862 … CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
871 output_unit=iw, omit_headers=omit_headers)
884 output_unit=iw, omit_headers=omit_headers)
889 output_unit=iw, omit_headers=omit_headers)
H A Dse_core_matrix.F90 LOGICAL :: defined, found, omit_headers, use_virial local
393 … CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
396 scale=evolt, output_unit=iw, omit_headers=omit_headers)
H A Dqs_scf_initialization.F911 init_u_ramping_each_scf, omit_headers, & local
985 … CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
988 para_env, output_unit=iw, omit_headers=omit_headers)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_elec_field.F87 LOGICAL :: found, new_atom_b, omit_headers local
290 … CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
293 para_env, output_unit=iw, omit_headers=omit_headers)
295 para_env, output_unit=iw, omit_headers=omit_headers)
297 para_env, output_unit=iw, omit_headers=omit_headers)
299 para_env, output_unit=iw, omit_headers=omit_headers)
301 para_env, output_unit=iw, omit_headers=omit_headers)
303 para_env, output_unit=iw, omit_headers=omit_headers)
H A Dcp_dbcsr_output.F134 IF (PRESENT(omit_headers)) THEN
135 my_omit_headers = omit_headers
242 IF (PRESENT(omit_headers)) THEN
243 my_omit_headers = omit_headers
398 IF (omit_headers) THEN
420 IF (omit_headers) THEN
434 IF (.NOT. omit_headers) THEN
541 IF (omit_headers) THEN
563 IF (omit_headers) THEN
577 IF (.NOT. omit_headers) THEN
[all …]
H A Dqs_spin_orbit.F86 LOGICAL :: found, new_atom_b, omit_headers local
290 … CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
292 para_env, output_unit=iw, omit_headers=omit_headers)
294 para_env, output_unit=iw, omit_headers=omit_headers)
296 para_env, output_unit=iw, omit_headers=omit_headers)
H A Dqs_core_hamiltonian.F595 LOGICAL :: omit_headers local
620 … CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
632 output_unit=iw, omit_headers=omit_headers)
640 output_unit=iw, omit_headers=omit_headers)
660 output_unit=iw, omit_headers=omit_headers)
683 … para_env, output_unit=iw, omit_headers=omit_headers)
704 output_unit=iw, omit_headers=omit_headers)
H A Dqs_fermi_contact.F87 LOGICAL :: found, new_atom_b, omit_headers local
284 … CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
287 para_env, output_unit=iw, omit_headers=omit_headers)
H A Dqs_scf_output.F522 LOGICAL :: do_kpoints, omit_headers local
540 CALL section_vals_val_get(input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
553 output_unit=iw, omit_headers=omit_headers)
569 … scale=evolt, output_unit=iw, omit_headers=omit_headers)
572 output_unit=iw, omit_headers=omit_headers)
H A Dqs_scf_post_se.F606 LOGICAL :: omit_headers local
699 CALL section_vals_val_get(input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
708 para_env, output_unit=iw, omit_headers=omit_headers)
724 para_env, output_unit=iw, omit_headers=omit_headers)
H A Dqs_dftb_matrices.F110 LOGICAL :: defined, found, omit_headers, use_virial local
448 … CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
457 output_unit=iw, omit_headers=omit_headers)
472 output_unit=iw, omit_headers=omit_headers)
478 output_unit=iw, omit_headers=omit_headers)
H A Dqs_force.F139 LOGICAL :: has_unit_metric, omit_headers local
267 … CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
271 … para_env, output_unit=iw, omit_headers=omit_headers)
H A Dxtb_matrices.F135 ghost_a, norml1, norml2, omit_headers, & local
863 … CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
872 output_unit=iw, omit_headers=omit_headers)
885 output_unit=iw, omit_headers=omit_headers)
890 output_unit=iw, omit_headers=omit_headers)
H A Dqs_scf_initialization.F935 init_u_ramping_each_scf, omit_headers, & local
1009 … CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
1012 para_env, output_unit=iw, omit_headers=omit_headers)
H A Dse_core_matrix.F90 LOGICAL :: defined, found, omit_headers, use_virial local
393 … CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
396 scale=evolt, output_unit=iw, omit_headers=omit_headers)
/dports/textproc/xml2rfc/xml2rfc-3.5.0/xml2rfc/writers/
H A Dpaginated_txt.py29 date=datetime.date.today(), omit_headers=False): argument
42 self.omit_headers = omit_headers
233 if self.omit_headers:

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