/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | pao_io.F | 73 INTEGER :: pao_basis_size = -1 component 256 kinds(ikind)%pao_basis_size = i1 338 INTEGER :: ipot, nparams, pao_basis_size, z local 354 pao_basis_size=pao_basis_size, & 368 IF (pao_kind%pao_basis_size /= pao_basis_size) & 504 pao_basis_size, z local 528 pao_basis_size=pao_basis_size, & 535 WRITE (unit_nr, "(A,5X,I10,1X,I3)") "PaoBasis", ikind, pao_basis_size
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H A D | pao_param_exp.F | 132 INTEGER :: cols, pao_basis_size, pri_basis_size, & local 140 pao_basis_size=pao_basis_size) 144 rows = pao_basis_size 145 cols = pri_basis_size - pao_basis_size
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H A D | pao_ml.F | 297 INTEGER :: ikind, pao_basis_size local 307 CALL get_qs_kind(qs_kind_set(ikind), basis_set=basis_set, pao_basis_size=pao_basis_size) 308 IF (pao_basis_size /= basis_set%nsgf) & ! if this kind has pao enabled...
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H A D | pao_param_linpot.F | 316 INTEGER :: pao_basis_size local 324 pao_basis_size=pao_basis_size) 326 IF (pao_basis_size == basis_set%nsgf) THEN
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H A D | pao_methods.F | 99 INTEGER :: handle, i, ikind, pao_basis_size local 111 pao_basis_size=pao_basis_size, & 115 IF (pao_basis_size < 1) THEN 117 CALL set_qs_kind(qs_kind_set(ikind), pao_basis_size=basis_set%nsgf) 275 CALL get_qs_kind(qs_kind_set(ikind), pao_basis_size=M)
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H A D | qs_kind_types.F | 206 INTEGER :: pao_basis_size = -1 component 436 pao_basis_size, pao_potentials, pao_descriptors, nelec) argument 485 INTEGER, INTENT(OUT), OPTIONAL :: pao_basis_size local 760 IF (PRESENT(pao_basis_size)) pao_basis_size = qs_kind%pao_basis_size 1589 i_val=qs_kind%pao_basis_size) 2649 elec_conf, pao_basis_size) argument 2664 INTEGER, INTENT(IN), OPTIONAL :: pao_basis_size local 2708 IF (PRESENT(pao_basis_size)) qs_kind%pao_basis_size = pao_basis_size
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | pao_io.F | 73 INTEGER :: pao_basis_size = -1 component 256 kinds(ikind)%pao_basis_size = i1 338 INTEGER :: ipot, nparams, pao_basis_size, z local 354 pao_basis_size=pao_basis_size, & 368 IF (pao_kind%pao_basis_size /= pao_basis_size) & 504 pao_basis_size, z local 528 pao_basis_size=pao_basis_size, & 535 WRITE (unit_nr, "(A,5X,I10,1X,I3)") "PaoBasis", ikind, pao_basis_size
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H A D | pao_param_exp.F | 132 INTEGER :: cols, pao_basis_size, pri_basis_size, & local 140 pao_basis_size=pao_basis_size) 144 rows = pao_basis_size 145 cols = pri_basis_size - pao_basis_size
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H A D | pao_ml.F | 297 INTEGER :: ikind, pao_basis_size local 307 CALL get_qs_kind(qs_kind_set(ikind), basis_set=basis_set, pao_basis_size=pao_basis_size) 308 IF (pao_basis_size /= basis_set%nsgf) & ! if this kind has pao enabled...
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H A D | pao_param_linpot.F | 316 INTEGER :: pao_basis_size local 324 pao_basis_size=pao_basis_size) 326 IF (pao_basis_size == basis_set%nsgf) THEN
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H A D | pao_methods.F | 99 INTEGER :: handle, i, ikind, pao_basis_size local 111 pao_basis_size=pao_basis_size, & 115 IF (pao_basis_size < 1) THEN 117 CALL set_qs_kind(qs_kind_set(ikind), pao_basis_size=basis_set%nsgf) 275 CALL get_qs_kind(qs_kind_set(ikind), pao_basis_size=M)
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H A D | qs_kind_types.F | 205 INTEGER :: pao_basis_size = -1 component 434 pao_basis_size, pao_potentials, pao_descriptors, nelec) argument 483 INTEGER, INTENT(OUT), OPTIONAL :: pao_basis_size local 758 IF (PRESENT(pao_basis_size)) pao_basis_size = qs_kind%pao_basis_size 1600 i_val=qs_kind%pao_basis_size) 2659 elec_conf, pao_basis_size) argument 2674 INTEGER, INTENT(IN), OPTIONAL :: pao_basis_size local 2718 IF (PRESENT(pao_basis_size)) qs_kind%pao_basis_size = pao_basis_size
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