| /dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/wfn/ |
| H A D | natorbval.cc | 37 double Wavefunction::natural_orbital(const SCVector3& r, int iorb) in natural_orbital()
44 int iorb, in natural_orbital_density()
52 int iorb, in orbital()
73 int iorb, in orbital_density()
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| H A D | obwfn.cc | 404 OneBodyWavefunction::orbital(const SCVector3& r, int iorb) in orbital()
412 int iorb, in orbital_density()
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| /dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/ |
| H A D | BandInfo.cpp | 28 int iorb = 0; in selectBands() local
72 int iorb = 0; in selectBands() local
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| H A D | SPOSetScanner.h | 176 for (int iorb = 0; iorb < OrbitalSize; iorb++) in scan_path() local
197 for (int iorb = 0; iorb < OrbitalSize; iorb++) in scan_path() local
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| /dports/science/octopus/octopus-10.5/src/basis_set/ |
| H A D | atomic_orbital.F90 | 60 integer, intent(in) :: ia, iorb, ispin local
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| H A D | orbitalset_utils_inc.F90 | 26 integer :: iorb local
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| H A D | orbitalbasis_inc.F90 | 31 integer :: ia, iorb, norb, offset, ios, idim local
360 integer :: ios, iorb, offset local
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| H A D | orbitalset_utils.F90 | 58 integer :: iorb, ii, ll, mm local
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| /dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/Fermion/ |
| H A D | DiracDeterminantCUDA.cpp | 840 for (int iorb = 0; iorb < NumOrbitals; iorb++) in addGradient() local
972 for (int iorb = 0; iorb < NumOrbitals; iorb++) in ratio() local
1001 for (int iorb = 0; iorb < NumOrbitals; iorb++) in ratio() local
1026 for (int iorb = 0; iorb < NumOrbitals; iorb++) in ratio() local
1118 for (int iorb = 0; iorb < NumOrbitals; iorb++) in calcRatio() local
1149 for (int iorb = 0; iorb < NumOrbitals; iorb++) in calcRatio() local
1202 for (int iorb = 0; iorb < NumOrbitals; iorb++) in addRatio() local
1403 for (int iorb = 0; iorb < NumOrbitals; iorb++) in gradLapl() local
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| /dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/ |
| H A D | lmgrid.cpp | 240 for(size_t iorb=0;iorb<C.n_cols;iorb++) { in expand_orbitals() local
264 for(size_t iorb=0;iorb<orbs.n_elem;iorb++) in expand_orbitals() local
328 for(size_t iorb=0;iorb<C.n_cols;iorb++) { in expand_orbitals_real() local
352 for(size_t iorb=0;iorb<orbs.n_elem;iorb++) in expand_orbitals_real() local
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| /dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/ |
| H A D | lmgrid.cpp | 240 for(size_t iorb=0;iorb<C.n_cols;iorb++) { in expand_orbitals() local
264 for(size_t iorb=0;iorb<orbs.n_elem;iorb++) in expand_orbitals() local
328 for(size_t iorb=0;iorb<C.n_cols;iorb++) { in expand_orbitals_real() local
352 for(size_t iorb=0;iorb<orbs.n_elem;iorb++) in expand_orbitals_real() local
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| /dports/science/quantum-espresso/q-e-qe-6.7.0/PWCOND/src/ |
| H A D | cond_out.f90 | 22 integer :: iorb, ipol, k local
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| /dports/biology/molden/molden5.8/ |
| H A D | sillydum.f | 2 & vdwr,cnst,npts1,npts2,iorb,dens) argument
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| H A D | dummyc.c | 165 double *cnst, int *nnpts1, int *nnpts2, int *iorb, double *dens) in oginid()
259 BuildList(r,cnst,nnpts1,nnpts2,iorb,dens) in BuildList() argument
529 void ogbeg(isurf,iorb) in ogbeg() argument
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| /dports/science/octopus/octopus-10.5/src/scf/ |
| H A D | lcao_inc.F90 | 27 integer, intent(in) :: iorb local
323 integer :: iorb, ispin, ist, ik, size, spin_channels local
408 integer, intent(in) :: iorb local
493 integer :: ibasis, jbasis, iorb, jorb, norbs, block_evec_max, block_evec_size local
1143 integer :: iorb, ii, ll, mm local
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| /dports/science/luscus/luscus_0.8.6/ |
| H A D | gv_gtk_multiview.c | 1232 gboolean luscus_gtk_multiview_redraw_list(int iorb, int type) in luscus_gtk_multiview_redraw_list()
1380 gint iorb = GPOINTER_TO_INT(data); in draw_callback() local
1404 gint iorb = GPOINTER_TO_INT(data); in luscus_orb_sub_button_press_event() local
1477 gint iorb = GPOINTER_TO_INT(data); in luscus_orb_sub_motion_notify_event() local
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| /dports/science/tinker/tinker/source/ |
| H A D | orbital.f | 32 integer iorb,jorb,korb local
265 integer i,j,iorb local
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| /dports/science/wxmacmolplt/wxmacmolplt-7.7-43-g9a46f7a/src/ |
| H A D | Frame.cpp | 943 int iorb = 0; in ParseGAMESSGuessVectors() local
985 long iorb, imaxorb=0, NumNOrbs=0, NumOptOrbs=0, TestOrb, in ParseGAMESSMCSCFVectors() local
1177 long iorb, imaxorb=0, NumNOrbs=0, TestOrb, in ParseGAMESSMCSCFDiabaticVectors() local
1279 long iorb=0, imaxorb, maxfuncs, TestOrb, LinePos, ScanErr, jorb, OrbitalOffset=0; in ParseGAMESSEigenVectors() local
1560 long iorb, jorb, imaxorb=0, NumNOrbs=0, TestOrb, in ParseGAMESSCIVectors() local
1668 long iorb, jorb, imaxorb=0, NumNOrbs=0, TestOrb, in ParseGAMESSEOM_CC_Vectors() local
1768 long iorb, jorb, imaxorb=0, NumNOrbs=0, TestOrb, in ParseUHFNOs() local
1863 long iorb, jorb, imaxorb=0, NumNOrbs=0, TestOrb, in ParseTDDFTNOs() local
1951 long iorb=0, imaxorb, maxfuncs, TestOrb, LinePos, ScanErr; in ParseGAMESSLMOs() local
2068 long iorb, imaxorb, TestOrb, LinePos, ScanErr, jorb, NumOrbs; in ParseGVBGIOrbitals() local
[all …]
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| /dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/BsplineFactory/ |
| H A D | SplineSetReader.h | 298 for (int iorb = iorb_first; iorb < iorb_last; iorb++) in initialize_spline_pio_gather() local
362 for (int iorb = 0; iorb < N; ++iorb) in initialize_spline_psi_r() local
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| H A D | BsplineReaderBase.h | 111 for (int iorb = 0; iorb < N; iorb++) in check_twists() local
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| /dports/science/v_sim/v_sim-3.8.0/lib/plug-ins/bigdft/ |
| H A D | bigdft_run.c | 510 guint kind, istep, ikpt, iorb, ispin, nspinor, psiSize, i; in onGetSCF() local
678 guint kind, ikpt, iorb, ispin; in onSaveFile() local
851 guint ikpt, guint iorb, BigDFT_Spin spin, in psiInsert()
903 guint iorb, psiSize; in psiAdd() local
962 guint ikpt, guint iorb, guint ispin, gpointer data _U_) in onOneWaveReady()
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/fcidump/ |
| H A D | fcidump_header.F | 148 integer mymemory,iorb local
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| /dports/science/madness/madness-ebb3fd7/src/apps/polar/ |
| H A D | gth_pseudopotential.h | 620 for (unsigned int iorb=0; iorb<psi.size(); iorb++) { in apply_potential() local
672 for (unsigned int iorb=0; iorb<psi.size(); iorb++) { in apply_potential2() local
741 for (unsigned int iorb=0; iorb < psi.size(); iorb++) { in apply_potential_ne() local
752 for (unsigned int iorb=0; iorb < psi.size(); iorb++) { in apply_potential_ne() local
792 for (unsigned int iorb=0; iorb<psi.size(); iorb++) { in apply_potential_wsttiger() local
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/zora/ |
| H A D | dft_zora_rhos.F | 280 subroutine get_gdensZ4_ith(basis,geom,iorb,nbf,ispin, argument
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/zora/ |
| H A D | dft_zora_rhos.F | 280 subroutine get_gdensZ4_ith(basis,geom,iorb,nbf,ispin, argument
|