/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_elec_field.F | 87 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)
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H A D | cp_dbcsr_output.F | 134 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 …]
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H A D | qs_spin_orbit.F | 86 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)
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H A D | qs_core_hamiltonian.F | 597 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)
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H A D | qs_fermi_contact.F | 87 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)
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H A D | qs_scf_output.F | 511 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)
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H A D | qs_scf_post_se.F | 606 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)
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H A D | qs_dftb_matrices.F | 110 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)
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H A D | qs_force.F | 138 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)
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H A D | xtb_matrices.F | 135 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)
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H A D | se_core_matrix.F | 90 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)
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H A D | qs_scf_initialization.F | 911 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)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_elec_field.F | 87 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)
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H A D | cp_dbcsr_output.F | 134 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 …]
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H A D | qs_spin_orbit.F | 86 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)
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H A D | qs_core_hamiltonian.F | 595 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)
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H A D | qs_fermi_contact.F | 87 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)
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H A D | qs_scf_output.F | 522 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)
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H A D | qs_scf_post_se.F | 606 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)
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H A D | qs_dftb_matrices.F | 110 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)
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H A D | qs_force.F | 139 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)
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H A D | xtb_matrices.F | 135 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)
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H A D | qs_scf_initialization.F | 935 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)
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H A D | se_core_matrix.F | 90 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)
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/dports/textproc/xml2rfc/xml2rfc-3.5.0/xml2rfc/writers/ |
H A D | paginated_txt.py | 29 date=datetime.date.today(), omit_headers=False): argument 42 self.omit_headers = omit_headers 233 if self.omit_headers:
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