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/dports/science/siesta/siesta-4.1.5/Src/
H A Dbasis_specs.f1133 subroutine type_name(basistype) argument
1135 character basistype*(*) local
1137 if(leqi(basistype,'NODES')) then
1138 basistype='nodes'
1139 elseif(leqi(basistype,'NONODES')) then
1140 basistype='nonodes'
1141 elseif(leqi(basistype,'SPLIT')) then
1142 basistype='split'
1144 basistype='splitgauss'
1145 elseif (leqi(basistype,'FILTERET')) then
[all …]
H A Dbasis_types.f174 character(len=10), save, public, pointer :: basistype(:) => null()
594 nullify( basistype )
595 allocate(basistype(nsp))
631 basistype(isp) = basp%basis_type
735 $ 'BasisType=', basistype(is), 'Semic=', semic(is)
747 if (basistype(is).eq.'filteret') then
832 deallocate( basistype )
H A Dinitatom.f34 & cnfigmx, charge, smass, basistype,
144 & basistype(is), is, rinn(0:lmaxd,1:nsemx,is),
H A Datom.F317 basistype_save(is) = basistype
595 if (basistype.ne.'user') then
6836 character basistype*(*)
6839 basistype='nodes'
6842 basistype='nonodes'
6845 basistype='split'
6848 basistype='splitgauss'
6851 basistype='filteret'
6854 basistype='user'
6889 character(len=10) basistype
[all …]
/dports/science/lammps/lammps-stable_29Sep2021/src/SHOCK/
H A Dfix_append_atoms.cpp39 Fix(lmp, narg, arg), randomx(nullptr), randomt(nullptr), basistype(nullptr), in FixAppendAtoms()
70 basistype = new int[nbasis]; in FixAppendAtoms()
71 for (int i = 0; i < nbasis; i++) basistype[i] = 1; in FixAppendAtoms()
136 basistype[ibasis-1] = itype; in FixAppendAtoms()
211 delete [] basistype; in ~FixAppendAtoms()
497 atom->avec->create_atom(basistype[m],x); in pre_exchange()
H A Dfix_append_atoms.h46 int *basistype; variable
/dports/science/siesta/siesta-4.1.5/Util/Gen-basis/
H A Dgen-basis.F26 . cnfigmx, charge, smass, basistype,
112 $ smass(is), basistype(is), is,
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/gto/basis/
H A Dparse_bfd_pp.py36 def parse(symb, basistype): argument
41 if bas_seg.startswith(basistype.lower()):
/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/
H A Dcreate_atoms.cpp147 basistype = new int[nbasis]; in command()
148 for (int i = 0; i < nbasis; i++) basistype[i] = itype; in command()
158 basistype[ibasis-1] = itype; in command()
277 if (domain->lattice) delete [] basistype; in command()
578 atom->avec->create_atom(basistype[m],x); in add_lattice()
H A Dcreate_atoms.h74 int *basistype;
/dports/science/lammps/lammps-stable_29Sep2021/src/
H A Dcreate_atoms.h39 int *basistype; variable
H A Dcreate_atoms.cpp56 CreateAtoms::CreateAtoms(LAMMPS *lmp) : Command(lmp), basistype(nullptr) {} in CreateAtoms()
140 basistype = new int[nbasis]; in command()
141 for (int i = 0; i < nbasis; i++) basistype[i] = ntype; in command()
150 basistype[ibasis-1] = itype; in command()
569 delete [] basistype; in command()
925 if (mode == ATOM) atom->avec->create_atom(basistype[m],x); in loop_lattice()
932 if (mode == ATOM) atom->avec->create_atom(basistype[m],x); in loop_lattice()
/dports/misc/qt5-l10n/kde-qttranslations-5.15.2p22/translations/
H A Dqtxmlpatterns_nl.ts886 <translation>%1 heeft verervingsloop in zijn basistype %2.</translation>
890 <translation>Circulaire verervingsloop van basistype %1.</translation>
910 <translation>Eenvoudig type %1 kan geen direct basistype %2 hebben.</translation>
914 <translation>Eenvoudig type %1 mag geen basistype %2 hebben.</translation>
950 <translation>Itemtype van basistype komt niet overeen met itemtype van %1.</translation>
1006 <translation>Complex type %1 kan niet worden afgeleid van basistype %2%3.</translation>
1078 <translation>%1-facet moet groter zijn dan %2-facet van het basistype.</translation>
1222 <translation>Attribuut %1 uit basistype ontbreekt in afgeleid type.</translation>
1422 <translation>%1 kan geen complex basistype zijn dat een %2 heeft.</translation>
1478 <translation>Attribuut %1 in %2 moet %3 gebruik hebben zoals in basistype %4..</translation>
[all …]
H A Dqtxmlpatterns_nn.ts915 <translation>Sirkulær arv av basistype %1.</translation>
935 <translation>Enkel type %1 kan ikkje ha direkte basistype %2.</translation>
939 <translation>Enkel type %1 har ikkje lov til å ha basistype %2.</translation>
943 <translation>Enkel type %1 kan berre ha ein enkel atomær type som basistype.</translation>
975 … <translation>Elementtype for basistype er ikkje i samsvar med elementtypen til %1.</translation>
1031 <translation>Kompleks type %1 kan ikkje avleiast frå basistype %2%3.</translation>
1059 <translation>%1-fasett må ha same verdi som %2-fasett i basistype.</translation>
1063 <translation>%1-fasett må vera lik eller større enn %2-fasett i basistype.</translation>
1067 <translation>%1-fasett må vera mindre enn eller lik %2-fasett i basistype.</translation>
1447 <translation>%1 kan ikkje ha ein kompleks basistype som har ein %2.</translation>
[all …]
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/io/lobster/
H A Doutputs.py793 basistype,
797 self.basis_type = basistype
947 basistype = []
965 basistype.append(splitrow[1].replace("(", "").replace(")", ""))
972 return elements, basistype, basisfunctions
/dports/science/py-gpaw/gpaw-21.6.0/gpaw/atom/
H A Dbasis.py538 basistype = get_basis_name(zetacount, polarizationcount)
540 compound_name = basistype
542 compound_name = '%s.%s' % (self.name, basistype)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Datom_types.F392 INTEGER :: basistype, i, j, k, l, ll, m, ngp, nl, & local
420 CALL section_vals_val_get(basis_section, "BASIS_TYPE", i_val=basistype)
422 SELECT CASE (basistype)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Datom_types.F392 INTEGER :: basistype, i, j, k, l, ll, m, ngp, nl, & local
420 CALL section_vals_val_get(basis_section, "BASIS_TYPE", i_val=basistype)
422 SELECT CASE (basistype)
/dports/devel/dconf-editor/dconf-editor-3.38.3/po/
H A Dda.po724 "En ordbog afbilder værdier af en basistype til værdier (af en hvilken som "
738 "En ordbog afbilder værdier af en basistype til værdier (af en hvilken som "
H A Dnl.po731 "Een woordenboek koppelt waarden van een basistype aan een andere waarde (van "
745 "Een woordenboek koppelt waarden van een basistype aan een andere waarde (van "
/dports/devel/godot/godot-3.2.3-stable/editor/translations/
H A Dda.po64 msgstr "Ugyldigt indeks af type %s for basistype %s"
68 msgstr "Ugyldigt navngivet indeks '%s' for basistype %s"
H A Dnb.po62 msgstr "Ugyldig indeks av type %s for basistype %s"
/dports/devel/godot-tools/godot-3.2.3-stable/editor/translations/
H A Dda.po64 msgstr "Ugyldigt indeks af type %s for basistype %s"
68 msgstr "Ugyldigt navngivet indeks '%s' for basistype %s"
H A Dnb.po62 msgstr "Ugyldig indeks av type %s for basistype %s"
/dports/games/tanglet/tanglet-1.6.0/wordlists/
H A Dnl20471 basistype

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