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/dports/science/nwchem-data/nwchem-7.0.2-release/src/develop/
H A Drjhtest.F553 subroutine rjh_uhf_mp2_from_asoint(nocc, nvirt, nso, argument
609 subroutine rjh_uhf_cc_rhs(nocc,nvirt,nso,sospin, argument
681 subroutine rjh_uhf_cc_inter(nocc,nvirt,nso,t1,t2,eval,g, argument
956 subroutine rjh_uhf_cc_product(nocc,nvirt,nso,t1,t2,eval,g, argument
1122 subroutine rjh_uhf_cc_energy(nocc,nvirt,nso,t1,t2,eval,g) argument
1157 subroutine rjh_uhf_cc_update(nocc,nvirt,nso,t1,t2,eval,r1,r2) argument
1204 subroutine rjh_t1_t2_spin_check(nocc,nvirt,nso,sospin,r1,r2,code) argument
1207 integer nocc, nvirt, nso, code, sospin(nso) local
1246 subroutine rjh_t1_t2_print(nocc,nvirt,nso,r1,r2) argument
1248 integer nocc, nvirt, nso local
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/develop/
H A Drjhtest.F553 subroutine rjh_uhf_mp2_from_asoint(nocc, nvirt, nso, argument
609 subroutine rjh_uhf_cc_rhs(nocc,nvirt,nso,sospin, argument
681 subroutine rjh_uhf_cc_inter(nocc,nvirt,nso,t1,t2,eval,g, argument
956 subroutine rjh_uhf_cc_product(nocc,nvirt,nso,t1,t2,eval,g, argument
1122 subroutine rjh_uhf_cc_energy(nocc,nvirt,nso,t1,t2,eval,g) argument
1157 subroutine rjh_uhf_cc_update(nocc,nvirt,nso,t1,t2,eval,r1,r2) argument
1204 subroutine rjh_t1_t2_spin_check(nocc,nvirt,nso,sospin,r1,r2,code) argument
1207 integer nocc, nvirt, nso, code, sospin(nso) local
1246 subroutine rjh_t1_t2_print(nocc,nvirt,nso,r1,r2) argument
1248 integer nocc, nvirt, nso local
[all …]
/dports/science/bagel/bagel-1.2.2/src/wfn/
H A Dzreference.h48 …ptr<const ZCoeff> c, const std::vector<double> en, const int nocc, const int nact, const int nvirt) in ZReference()
53 …td::shared_ptr<const ZCoeff> c, const double en, const int nocc, const int nact, const int nvirt) : in ZReference()
H A Dzcoeff.h102 : ZCoeff_base(ndim, loc, nclosed, nact, nvirt, nneg) { } in ZCoeff_base() argument
144 : ZCoeff_base(ndim, loc, nclosed, nact, nvirt, nneg) { } in ZCoeff_base() argument
174 …s(const int ndim, const bool loc, const int nclosed, const int nact, const int nvirt, const int nn… in ZCoeff_Kramers()
H A Dzcoeff.cc35 …e(const int ndim, const bool loc, const int nclosed, const int nact, const int nvirt, const int nn… in ZCoeff_base()
52 …ff_Striped(const ZMatView& coeff, const int nclosed, const int nact, const int nvirt, const int nn… in ZCoeff_Striped()
67 …oeff_Block(const ZMatView& coeff, const int nclosed, const int nact, const int nvirt, const int nn… in ZCoeff_Block()
73 …ff_Kramers(const ZMatView& coeff, const int nclosed, const int nact, const int nvirt, const int nn… in ZCoeff_Kramers()
H A Drelreference.h64 …: Reference(g, nullptr, nclo, nact, nvirt, en), gaunt_(ga), breit_(br), nneg_(nneg), relcoeff_(c),… in Reference() argument
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/rdmft/recycling/wfn1/
H A Dwfn1_nxt2_init_state.F44 subroutine wfn1_nxt2_init_state(mode,ncore,nvirt, argument
H A Dwfn1_nxt2_init_occ_fermi.F29 subroutine wfn1_nxt2_init_occ_fermi(nbf,nea,neb,ncore,nvirt, argument
H A Dwfn1_nxt_init_occ.F18 subroutine wfn1_nxt_init_occ(nbf,ncore,nvirt,oa,ob) argument
/dports/science/nwchem-data/nwchem-7.0.2-release/src/rdmft/recycling/wfn1/
H A Dwfn1_nxt2_init_state.F44 subroutine wfn1_nxt2_init_state(mode,ncore,nvirt, argument
H A Dwfn1_nxt2_init_occ_fermi.F29 subroutine wfn1_nxt2_init_occ_fermi(nbf,nea,neb,ncore,nvirt, argument
H A Dwfn1_nxt_init_occ.F18 subroutine wfn1_nxt_init_occ(nbf,ncore,nvirt,oa,ob) argument
/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/
H A Dtrrh.cpp30 const size_t nvirt=kappa.n_rows; in make_expK() local
124 …rotation(const arma::Mat<T> & grad, const arma::mat & hess, size_t nocc, size_t nvirt, double mu) { in get_rotation()
138 …_overlap(const arma::Mat<T> & grad, const arma::mat & hess, size_t nocc, size_t nvirt, double mu) { in calculate_overlap()
158 const size_t nvirt=norbs-nocc; in TRRH_update_wrk() local
/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/
H A Dtrrh.cpp30 const size_t nvirt=kappa.n_rows; in make_expK() local
124 …rotation(const arma::Mat<T> & grad, const arma::mat & hess, size_t nocc, size_t nvirt, double mu) { in get_rotation()
138 …_overlap(const arma::Mat<T> & grad, const arma::mat & hess, size_t nocc, size_t nvirt, double mu) { in calculate_overlap()
158 const size_t nvirt=norbs-nocc; in TRRH_update_wrk() local
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/property/
H A Dgiao_aotomo.F4 subroutine giao_aotomo(gmat,gvecs,nocc,nvirt,ndens,nblk,nbf) argument
H A Dhnd_psoten.F1 subroutine hnd_psoten(rtdb,geom,basis,vectors,nclosed,nopen,nvirt, argument
H A Dhnd_sdfc.F1 subroutine hnd_sdfc(rtdb,geom,basis,vectors,nclosed,nopen,nvirt, argument
H A Dhnd_prop_dens_make.F2 & nopen,nvirt,scftyp, argument
19 integer nvirt(2) ! [input] number of virtuals local
/dports/science/nwchem-data/nwchem-7.0.2-release/src/property/
H A Dhnd_psoten.F1 subroutine hnd_psoten(rtdb,geom,basis,vectors,nclosed,nopen,nvirt, argument
H A Dgiao_aotomo.F4 subroutine giao_aotomo(gmat,gvecs,nocc,nvirt,ndens,nblk,nbf) argument
H A Dhnd_sdfc.F1 subroutine hnd_sdfc(rtdb,geom,basis,vectors,nclosed,nopen,nvirt, argument
/dports/science/qwalk/mainline-1.0.1-300-g1b7e381/src/method/
H A DDeterminant_select_method.h62 Array1 <int> nocc, nvirt; variable
/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/casida/
H A Dcasida.h87 std::vector<size_t> nvirt; variable
/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/casida/
H A Dcasida.h87 std::vector<size_t> nvirt; variable
/dports/science/bagel/bagel-1.2.2/src/pt2/mp2/
H A Dmp2accum.h50 MP2Accum(const int naux, const int nocc, const int nvirt, std::shared_ptr<DFDistT> fullt, in MP2Accum()

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