| /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
743 integer nclosed local
777 subroutine mcscf_la2g( nbf, nclosed, nact, dm2, g ) argument
780 integer nclosed local
880 subroutine mcscf_l2g( nbf, nclosed, nact, dm1, l, g ) argument
883 integer nclosed 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
459 subroutine mcscf_dump_for_grad(rtdb, geom, basis, nbf, nclosed, argument
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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_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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| 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
710 subroutine mcscf_gfock2grad( nbf, nclosed, nact, argument
954 subroutine mcscf_vsymm_chk( nbf, nclosed, nact, orbsym, argument
1027 subroutine mcscf_naturalorb( nbf, nclosed, nact, dm1, occ, argument
1162 subroutine mcscf_canonical( nbf, nclosed, nact, g_ifock, g_afock, 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
743 integer nclosed local
777 subroutine mcscf_la2g( nbf, nclosed, nact, dm2, g ) argument
780 integer nclosed local
880 subroutine mcscf_l2g( nbf, nclosed, nact, dm1, l, g ) argument
883 integer nclosed 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
459 subroutine mcscf_dump_for_grad(rtdb, geom, basis, nbf, nclosed, argument
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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_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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| 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
710 subroutine mcscf_gfock2grad( nbf, nclosed, nact, argument
954 subroutine mcscf_vsymm_chk( nbf, nclosed, nact, orbsym, argument
1027 subroutine mcscf_naturalorb( nbf, nclosed, nact, dm1, occ, argument
1162 subroutine mcscf_canonical( nbf, nclosed, nact, g_ifock, g_afock, argument
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/ddscf/ |
| H A D | rohf_k2cf.F | 1 subroutine rohf_k2cf(basis, nbf, nmo, nclosed, nopen, argument
41 subroutine rohf_k2u( basis, nbf, nmo, nclosed, nopen, argument
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| H A D | rohf_dens.F | 1 subroutine rohf_dens(g_vecs, nbf, nclosed, nopen, argument
10 integer nclosed local
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| H A D | rohf_hessv2.F | 85 subroutine rohf_hessv_xx2( basis, geom, nbf, nmo, nclosed, nopen, argument
126 subroutine rohf_hessv_2e2( basis, geom, nbf, nmo, nclosed, nopen, argument
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| H A D | rohf_hessv3.F | 99 subroutine rohf_hessv_xx3( basis, geom, nbf, nmo, nclosed, nopen, argument
269 subroutine rohf_hessv_2e3( basis, geom, nbf, nmo, nclosed, nopen, argument
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/ddscf/ |
| H A D | rohf_k2cf.F | 1 subroutine rohf_k2cf(basis, nbf, nmo, nclosed, nopen, argument
41 subroutine rohf_k2u( basis, nbf, nmo, nclosed, nopen, argument
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| H A D | rohf_hessv2.F | 85 subroutine rohf_hessv_xx2( basis, geom, nbf, nmo, nclosed, nopen, argument
126 subroutine rohf_hessv_2e2( basis, geom, nbf, nmo, nclosed, nopen, argument
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| H A D | rohf_hessv3.F | 99 subroutine rohf_hessv_xx3( basis, geom, nbf, nmo, nclosed, nopen, argument
269 subroutine rohf_hessv_2e3( basis, geom, nbf, nmo, nclosed, nopen, argument
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| /dports/science/bagel/bagel-1.2.2/src/wfn/ |
| H A D | zcoeff.h | 69 int nclosed() const { return nclosed_; } in nclosed() 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 | 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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