| /dports/science/chemps2/CheMPS2-1.8.10/CheMPS2/include/chemps2/ |
| H A D | DMRGSCFindices.h | 139 int * NOCC; variable
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| /dports/science/chemps2/CheMPS2-1.8.10/CheMPS2/ |
| H A D | CASSCF.cpp | 265 int NOCC = iHandler->getNOCC( irrep ); in buildQmatOCC() local
352 const int NOCC = iHandler->getNOCC( irrep ); in fillConstAndTmatDMRG() local
364 const int NOCC = iHandler->getNOCC( irrep ); in fillConstAndTmatDMRG() local
385 const int NOCC = idx->getNOCC( irrep ); in copy_active() local
417 const int NOCC = idx->getNOCC( irrep ); in copy_active() local
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| H A D | DMRGSCFunitary.cpp | 40 const int NOCC = iHandler->getNOCC( irrep ); in DMRGSCFunitary() local
65 const int NOCC = iHandler->getNOCC( irrep ); in buildSkewSymmX() local
217 int NOCC = iHandler->getNOCC( irrep ); in rotateActiveSpaceVectors() local
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| H A D | CASSCFnewtonraphson.cpp | 377 const int NOCC = idx->getNOCC( irrep ); in construct_gradient() local
437 const int NOCC = idx->getNOCC( irrep ); in diag_hessian() local
484 const int NOCC = idx->getNOCC( irrep ); in add_hessian() local
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| H A D | CASSCFpt2.cpp | 416 const int NOCC = idx->getNOCC( irrep ); in deviation_from_blockdiag() local
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| H A D | CASPT2.cpp | 333 const int NOCC = indices->getNOCC( irrep ); in create_f_dots() local
2435 const int NOCC = indices->getNOCC( irrep ); in diagonal() local
3072 const int NOCC = indices->getNOCC( irrep_occ ); in construct_rhs() local
3092 const int NOCC = indices->getNOCC( irrep_act ); in construct_rhs() local
3114 const int NOCC = indices->getNOCC( irrep ); in construct_rhs() local
3201 const int NOCC = indices->getNOCC( irrep ); in construct_rhs() local
6931 const int NOCC = indices->getNOCC( irrep_ut ); in make_EE_GG() local
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| /dports/science/chemps2/CheMPS2-1.8.10/PyCheMPS2/tests/ |
| H A D | test8.py | 43 NOCC = np.array([ 1, 0, 0, 0, 0, 1, 0, 0 ], dtype=ctypes.c_int) variable
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| H A D | test6.py | 43 NOCC = np.array([ 1, 0, 0, 0, 0, 1, 0, 0 ], dtype=ctypes.c_int) variable
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| H A D | test13.py | 43 NOCC = np.array([ 1, 0, 0, 0, 0, 1, 0, 0 ], dtype=ctypes.c_int) variable
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| H A D | test14.py | 43 NOCC = np.array([ 1, 0, 0, 0, 0, 1, 0, 0 ], dtype=ctypes.c_int) variable
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| /dports/science/chemps2/CheMPS2-1.8.10/tests/ |
| H A D | test6.cpp.in | 47 int NOCC[] = { 1, 0, 0, 0, 0, 1, 0, 0 }; local
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| H A D | test8.cpp.in | 47 int NOCC[] = { 1, 0, 0, 0, 0, 1, 0, 0 }; local
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| H A D | test13.cpp.in | 47 int NOCC[] = { 1, 0, 0, 0, 0, 1, 0, 0 }; local
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| H A D | test14.cpp.in | 47 int NOCC[] = { 1, 0, 0, 0, 0, 1, 0, 0 }; local
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| /dports/biology/mopac/mopac7-1.15/fortran/ |
| H A D | swap.f | 1 SUBROUTINE SWAP(C,N,MDIM,NOCC,IFILL) argument
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| H A D | diag.f | 1 SUBROUTINE DIAG(FAO,VECTOR,NOCC,EIG,MDIM,N) argument
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| H A D | molval.f | 1 SUBROUTINE MOLVAL(C,P,NOCC,RHFUHF) argument
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| H A D | local.f | 1 SUBROUTINE LOCAL(C,MDIM,NOCC,EIG) argument
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| /dports/science/chemps2/CheMPS2-1.8.10/integrals/psi4plugins/ |
| H A D | dmrg.cc | 257 const int NOCC = iHandler->getNOCC(irrep); in buildQmatACT() local
281 const int NOCC = idx->getNOCC( irrep ); in print_rdm_ao() local
342 const int NOCC = iHandler->getNOCC(h); in buildHamDMRG() local
1018 const int NOCC = iHandler->getNOCC( h ); in dmrg() local
1035 const int NOCC = iHandler->getNOCC( h ); in dmrg() local
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/lucia/ |
| H A D | lucia_mcscf.F | 2062 SUBROUTINE LINGRA_FOR_SYM(KAPPA,BRT,NOCC,NORB,E1) argument
3347 SUBROUTINE REDKAP(KAPPA,NOCC,NORB,NREDVC,REDVEC,REDKP) argument
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| H A D | lucia_hf.F | 2156 SUBROUTINE GET_HOMO_LUMO(EPSIL,NAOS,NOCC,NSMOB,EHOMO,ELUMO, argument
8440 SUBROUTINE GET_OCC_FOR_D(F,D,S,OCC,NOCC,IWAY) argument
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/lucia/ |
| H A D | lucia_mcscf.F | 2062 SUBROUTINE LINGRA_FOR_SYM(KAPPA,BRT,NOCC,NORB,E1) argument
3347 SUBROUTINE REDKAP(KAPPA,NOCC,NORB,NREDVC,REDVEC,REDKP) argument
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| H A D | lucia_hf.F | 2156 SUBROUTINE GET_HOMO_LUMO(EPSIL,NAOS,NOCC,NSMOB,EHOMO,ELUMO, argument
8440 SUBROUTINE GET_OCC_FOR_D(F,D,S,OCC,NOCC,IWAY) argument
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| /dports/emulators/mess/mame-mame0226/src/devices/cpu/sparc/ |
| H A D | sparc.h | 105 NOCC = 0, enumerator
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| /dports/emulators/mame/mame-mame0226/src/devices/cpu/sparc/ |
| H A D | sparc.h | 105 NOCC = 0, enumerator
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