| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/mcscf/ |
| H A D | mcscf_ohvmo.F | 1 subroutine mcscf_hessv_2e_mo( nbf, nclosed, nact, argument
95 subroutine mcscf_hessv_2e_mo_avia( nbf, nclosed, nact, dm2, argument
202 subroutine mcscf_avia_01( nbf, nclosed, nact, nvir, fac, argument
233 subroutine mcscf_avia_02( nbf, nclosed, nact, nvir, v, x, argument
285 subroutine mcscf_hessv_2e_mo_iaav( nbf, nclosed, nact, dm2, argument
395 subroutine mcscf_iaav_01( nbf, nclosed, nact, nvir, fac, argument
423 subroutine mcscf_iaav_02( nbf, nclosed, nact, nvir, v, x, argument
583 subroutine mcscf_avav_01( nbf, nclosed, nact, nvir, fac, argument
609 subroutine mcscf_avav_02( nbf, nclosed, nact, nvir, v, x, argument
778 subroutine mcscf_iaia_01( nbf, nclosed, nact, nvir, fac, argument
[all …]
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| H A D | hmat.F | 8 subroutine hmat( nbf, nclosed, nact, orlen, dm1, dm2, argument
94 subroutine hmat_mo_iaia( nbf, nclosed, nact, orlen, dm2, argument
142 subroutine hmat_mo_iaav( nbf, nclosed, nact, orlen, dm2, argument
198 subroutine hmat_mo_avav( nbf, nclosed, nact, orlen, dm2, argument
293 subroutine getaoints( nbf, nclosed, nact, nnocc, hlp ) argument
295 integer nbf, nclosed, nact, nnocc local
318 subroutine hmat_ao_iaia( nbf, nclosed, nact, nnocc, orlen, argument
372 subroutine hmat_ao_iaiv( nbf, nclosed, nact, nnocc, orlen, argument
424 subroutine hmat_ao_iaav( nbf, nclosed, nact, nnocc, orlen, argument
480 subroutine hmat_ao_iviv( nbf, nclosed, nact, nnocc, orlen, argument
[all …]
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| H A D | mcscf_hdiag.F | 1 subroutine mcscf_hdiag( nbf, nclosed, nact, pflg, dm1, dm2, argument
192 subroutine mcscf_hdiag_exact( geom, basis, nbf, nclosed, nact, argument
244 subroutine mcscf_hdiag_scale( nbf, nclosed, nact, lshift, dm1, argument
409 subroutine mcscf_hdiag_scale00( nbf, nclosed, nact, lshift, dm1, argument
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| H A D | mcscf_b.F | 11 subroutine mcscf_b( geom, basis, nbf, nclosed, nact, orbsym, argument
142 subroutine mcscf_b_ao( geom, basis, nbf, nclosed, nact, argument
708 subroutine mcscf_g( nbf, nclosed, nact, dm1, dm2, argument
740 subroutine mcscf_g2file( nbf, nclosed, nact, g ) argument
744 integer nact local
777 subroutine mcscf_la2g( nbf, nclosed, nact, dm2, g ) argument
781 integer nact local
880 subroutine mcscf_l2g( nbf, nclosed, nact, dm1, l, g ) argument
884 integer nact local
969 subroutine mcscf_gt( nbf, nclosed, nact, tt, etgt ) argument
[all …]
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| H A D | mcscf_fock.F | 9 subroutine mcscf_fock( geom, basis, nbf, nclosed, nact, argument
214 subroutine mcscf_denfock_trace(nclosed,nact,nbf,dm1,g_if,g_a) argument
219 integer nclosed, nact, nbf local
260 subroutine mcscf_trace_xyz(nbf,nclosed,nact,clo,chi,inf, argument
294 subroutine mcscf_3index_trace( nbf, nclosed, nact, dm2, argument
348 subroutine mcscf_trace_pqr( nbf, nclosed, nact, v, x, c, argument
443 integer nbf, nclo, nact local
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| H A D | mcscf_fcore.F | 13 subroutine mcscf_fcore( basis, nbf, nclosed, nact, argument
93 subroutine mcscf_fcore01( nbf, nclosed, nact, t, u, fact, argument
135 subroutine mcscf_ifock( geom, basis, nbf, nclosed, nact, argument
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| H A D | mcscf_aux.F | 1 subroutine mcscf_occ2int( nbf, occ, nclosed, nact ) argument
67 subroutine mcscf_vec2mat( nbf, nclosed, nact, a, g_v, b, g_m ) argument
118 subroutine mcscf_mat2vec( nbf, nclosed, nact, a, g_m, b, g_v ) argument
173 subroutine mcscf_occ2dens( nbf, nclosed, nact, dm1, argument
233 subroutine mcscf_symmetrize_2pdm( nact, dm2, dmsy2 ) argument
235 integer nact local
710 subroutine mcscf_gfock2grad( nbf, nclosed, nact, argument
787 subroutine mcscf_rohf_modens( nact, ndbl, nopen, dm1, dm2 ) argument
789 integer nact local
954 subroutine mcscf_vsymm_chk( nbf, nclosed, nact, orbsym, argument
[all …]
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| H A D | mcscf_fdiff.F | 5 subroutine mcscf_fdiff_grad( geom, basis, nbf, nclosed, nact, argument
141 subroutine mcscf_fdiff_hess( geom, basis, nbf, nclosed, nact, argument
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/mcscf/ |
| H A D | mcscf_ohvmo.F | 1 subroutine mcscf_hessv_2e_mo( nbf, nclosed, nact, argument
95 subroutine mcscf_hessv_2e_mo_avia( nbf, nclosed, nact, dm2, argument
202 subroutine mcscf_avia_01( nbf, nclosed, nact, nvir, fac, argument
233 subroutine mcscf_avia_02( nbf, nclosed, nact, nvir, v, x, argument
285 subroutine mcscf_hessv_2e_mo_iaav( nbf, nclosed, nact, dm2, argument
395 subroutine mcscf_iaav_01( nbf, nclosed, nact, nvir, fac, argument
423 subroutine mcscf_iaav_02( nbf, nclosed, nact, nvir, v, x, argument
583 subroutine mcscf_avav_01( nbf, nclosed, nact, nvir, fac, argument
609 subroutine mcscf_avav_02( nbf, nclosed, nact, nvir, v, x, argument
778 subroutine mcscf_iaia_01( nbf, nclosed, nact, nvir, fac, argument
[all …]
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| H A D | hmat.F | 8 subroutine hmat( nbf, nclosed, nact, orlen, dm1, dm2, argument
94 subroutine hmat_mo_iaia( nbf, nclosed, nact, orlen, dm2, argument
142 subroutine hmat_mo_iaav( nbf, nclosed, nact, orlen, dm2, argument
198 subroutine hmat_mo_avav( nbf, nclosed, nact, orlen, dm2, argument
293 subroutine getaoints( nbf, nclosed, nact, nnocc, hlp ) argument
295 integer nbf, nclosed, nact, nnocc local
318 subroutine hmat_ao_iaia( nbf, nclosed, nact, nnocc, orlen, argument
372 subroutine hmat_ao_iaiv( nbf, nclosed, nact, nnocc, orlen, argument
424 subroutine hmat_ao_iaav( nbf, nclosed, nact, nnocc, orlen, argument
480 subroutine hmat_ao_iviv( nbf, nclosed, nact, nnocc, orlen, argument
[all …]
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| H A D | mcscf_hdiag.F | 1 subroutine mcscf_hdiag( nbf, nclosed, nact, pflg, dm1, dm2, argument
192 subroutine mcscf_hdiag_exact( geom, basis, nbf, nclosed, nact, argument
244 subroutine mcscf_hdiag_scale( nbf, nclosed, nact, lshift, dm1, argument
409 subroutine mcscf_hdiag_scale00( nbf, nclosed, nact, lshift, dm1, argument
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| H A D | mcscf_b.F | 11 subroutine mcscf_b( geom, basis, nbf, nclosed, nact, orbsym, argument
142 subroutine mcscf_b_ao( geom, basis, nbf, nclosed, nact, argument
708 subroutine mcscf_g( nbf, nclosed, nact, dm1, dm2, argument
740 subroutine mcscf_g2file( nbf, nclosed, nact, g ) argument
744 integer nact local
777 subroutine mcscf_la2g( nbf, nclosed, nact, dm2, g ) argument
781 integer nact local
880 subroutine mcscf_l2g( nbf, nclosed, nact, dm1, l, g ) argument
884 integer nact local
969 subroutine mcscf_gt( nbf, nclosed, nact, tt, etgt ) argument
[all …]
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| H A D | mcscf_fock.F | 9 subroutine mcscf_fock( geom, basis, nbf, nclosed, nact, argument
214 subroutine mcscf_denfock_trace(nclosed,nact,nbf,dm1,g_if,g_a) argument
219 integer nclosed, nact, nbf local
260 subroutine mcscf_trace_xyz(nbf,nclosed,nact,clo,chi,inf, argument
294 subroutine mcscf_3index_trace( nbf, nclosed, nact, dm2, argument
348 subroutine mcscf_trace_pqr( nbf, nclosed, nact, v, x, c, argument
443 integer nbf, nclo, nact local
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| H A D | mcscf_fcore.F | 13 subroutine mcscf_fcore( basis, nbf, nclosed, nact, argument
93 subroutine mcscf_fcore01( nbf, nclosed, nact, t, u, fact, argument
135 subroutine mcscf_ifock( geom, basis, nbf, nclosed, nact, argument
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| H A D | mcscf_aux.F | 1 subroutine mcscf_occ2int( nbf, occ, nclosed, nact ) argument
67 subroutine mcscf_vec2mat( nbf, nclosed, nact, a, g_v, b, g_m ) argument
118 subroutine mcscf_mat2vec( nbf, nclosed, nact, a, g_m, b, g_v ) argument
173 subroutine mcscf_occ2dens( nbf, nclosed, nact, dm1, argument
233 subroutine mcscf_symmetrize_2pdm( nact, dm2, dmsy2 ) argument
235 integer nact local
710 subroutine mcscf_gfock2grad( nbf, nclosed, nact, argument
787 subroutine mcscf_rohf_modens( nact, ndbl, nopen, dm1, dm2 ) argument
789 integer nact local
954 subroutine mcscf_vsymm_chk( nbf, nclosed, nact, orbsym, argument
[all …]
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| H A D | mcscf_fdiff.F | 5 subroutine mcscf_fdiff_grad( geom, basis, nbf, nclosed, nact, argument
141 subroutine mcscf_fdiff_hess( geom, basis, nbf, nclosed, nact, argument
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| /dports/science/bagel/bagel-1.2.2/src/wfn/ |
| H A D | zcoeff.h | 70 int nact() const { return nact_; } in nact() function
102 : 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 …ZCoeff_Kramers(const int ndim, const bool loc, const int nclosed, const int nact, const int nvirt,… in ZCoeff_Kramers()
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| H A D | zreference.h | 48 …d_ptr<const ZCoeff> c, const std::vector<double> en, const int nocc, const int nact, const int nvi… in ZReference()
53 …g, std::shared_ptr<const ZCoeff> c, const double en, const int nocc, const int nact, const int nvi… in ZReference()
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| H A D | zcoeff.cc | 35 ZCoeff_base::ZCoeff_base(const int ndim, const bool loc, const int nclosed, const int nact, const i… in ZCoeff_base()
52 ZCoeff_Striped::ZCoeff_Striped(const ZMatView& coeff, const int nclosed, const int nact, const int … in ZCoeff_Striped()
67 ZCoeff_Block::ZCoeff_Block(const ZMatView& coeff, const int nclosed, const int nact, const int nvir… in ZCoeff_Block()
73 ZCoeff_Kramers::ZCoeff_Kramers(const ZMatView& coeff, const int nclosed, const int nact, const int … in ZCoeff_Kramers()
81 shared_ptr<ZCoeff_Block> ZCoeff_Striped::block_format(int nclosed, int nact, int nvirt_nr, int nneg… in block_format()
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| H A D | ciwfn.h | 61 CIWfn_(std::shared_ptr<const Geometry> g, const int ncore, const int nact, const int nst, in CIWfn_()
69 int nact() const { return nact_; } in nact() function
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/ccsd/ |
| H A D | ccsd_t2pm.F | 1 subroutine ccsd_ht2pm(basis,nsh,ncor,nocc,nvir,nact,nbf,g_sht2, argument
285 subroutine ccsd_sxy(basis,nsh,ncor,nocc,nvir,nact,nbf,g_st2, argument
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/ccsd/ |
| H A D | ccsd_t2pm.F | 1 subroutine ccsd_ht2pm(basis,nsh,ncor,nocc,nvir,nact,nbf,g_sht2, argument
285 subroutine ccsd_sxy(basis,nsh,ncor,nocc,nvir,nact,nbf,g_st2, argument
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| /dports/misc/rump/buildrump.sh-b914579/src/lib/libc/sys/ |
| H A D | Lint___sigaction14.c | 7 __sigaction14(int sig, const struct sigaction *nact, struct sigaction *oact) in __sigaction14()
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| /dports/sysutils/heirloom/heirloom-070715/libcommon/ |
| H A D | signal.c | 31 struct sigaction nact, oact; in signal() local
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| /dports/mail/panda-cclient/panda-imap-7905901/src/osdep/unix/ |
| H A D | sig_psx.c | 44 struct sigaction nact,oact; in arm_signal() local
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