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Searched refs:accumulate_transform (Results 1 – 25 of 43) sorted by relevance

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/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/wfn/
H A Dnao.cc125 OL.accumulate_transform(trans, eigval); in mhalf()
155 Pt.accumulate_transform(Nt, P); in ttrace()
158 St.accumulate_transform(Nt, S); in ttrace()
170 Pt.accumulate_transform(Nt, P); in ttrace()
258 PtL.accumulate_transform(OL, Pt); in form_nao()
327 Ptmp->accumulate_transform(S, P); in nao()
407 Pdfg.assign(0.0); Pdfg.accumulate_transform(Tdfg, P); in nao()
410 Sdfg.assign(0.0); Sdfg.accumulate_transform(Tdfg, S); in nao()
792 P.accumulate_transform(N.t(), Pdfg); in nao()
794 S.accumulate_transform(N.t(), Sdfg); in nao()
[all …]
H A Dhcorewfn.cc128 hcore_oso->accumulate_transform(so_to_orthog_so(), core_hamiltonian()); in oso_eigenvectors()
212 dens->accumulate_transform(so_to_orthog_so().t() * mo_to_orthog_so(), in density()
H A Dobwfn.cc169 oldP_oso->accumulate_transform(old_so_to_oso, oldP_so); in projected_eigenvectors()
204 newP_oso->accumulate_transform(old_to_new_oso.t(), oldP_oso); in projected_eigenvectors()
385 hcore_oso->accumulate_transform(so_to_orthog_so(), core_hamiltonian()); in hcore_guess()
H A Deht.cc179 h_oso->accumulate_transform(so_to_orthog_so(),h_so); in h_eht_oso()
270 dens->accumulate_transform(so_to_orthog_so().t() * mo_to_orthog_so(), in density()
/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/dft/
H A Dhsosks.cc151 mofock.accumulate_transform(eigenvectors(), fock(0)+cl_vxc(), in effective_fock()
153 mofocko.accumulate_transform(eigenvectors(), fock(1)+op_vxc(), in effective_fock()
157 mofock.accumulate_transform(so_to_oso_tr * oso_scf_vector_, in effective_fock()
160 mofocko.accumulate_transform(so_to_oso_tr * oso_scf_vector_, in effective_fock()
178 mofock.accumulate_transform(so_to_oso_tr * oso_scf_vector_, in lagrangian()
184 mofocko.accumulate_transform(so_to_oso_tr * oso_scf_vector_, in lagrangian()
197 so_lag.accumulate_transform(so_to_oso_tr * oso_scf_vector_, mofock); in lagrangian()
H A Dclks.cc151 mofock.accumulate_transform(eigenvectors(), fa, in effective_fock()
154 mofock.accumulate_transform(so_to_orthog_so().t() * oso_scf_vector_, fa, in effective_fock()
/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/molecule/
H A Dredund.cc119 bmbt.accumulate_transform(p,hessian); in inverse_hessian()
125 thess.accumulate_transform(p,bmbt); in inverse_hessian()
/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/scf/
H A Dtcscf.cc798 mofocka.accumulate_transform(vec, fock(0), in effective_fock()
800 mofockb.accumulate_transform(vec, fock(1), in effective_fock()
802 moka.accumulate_transform(vec, fock(2), in effective_fock()
804 mokb.accumulate_transform(vec, fock(3), in effective_fock()
902 mofocka.accumulate_transform(vec, focka_.result_noupdate(), in lagrangian()
908 mofockb.accumulate_transform(vec, fockb_.result_noupdate(), in lagrangian()
915 moka.accumulate_transform(vec, kb_.result_noupdate(), in lagrangian()
923 mokb.accumulate_transform(vec, ka_.result_noupdate(), in lagrangian()
946 so_lag.accumulate_transform(vec, mofocka); in lagrangian()
H A Dossscf.cc691 mofock.accumulate_transform(vec, fock(0), in effective_fock()
693 mofocka.accumulate_transform(vec, fock(1), in effective_fock()
695 mofockb.accumulate_transform(vec, fock(2), in effective_fock()
746 mofock.accumulate_transform(vec, cl_fock_.result_noupdate(), in lagrangian()
751 mofocka.accumulate_transform(vec, op_focka_.result_noupdate(), in lagrangian()
756 mofockb.accumulate_transform(vec, op_fockb_.result_noupdate(), in lagrangian()
774 so_lag.accumulate_transform(vec, mofock); in lagrangian()
H A Dhsosscf.cc678 mofock.accumulate_transform(eigenvectors(), fock(0), in effective_fock()
680 mofocko.accumulate_transform(eigenvectors(), fock(1), in effective_fock()
684 mofock.accumulate_transform(so_to_oso_tr * oso_scf_vector_, fock(0), in effective_fock()
686 mofocko.accumulate_transform(so_to_oso_tr * oso_scf_vector_, fock(1), in effective_fock()
731 mofock.accumulate_transform(so_to_oso_tr * oso_scf_vector_, in lagrangian()
737 mofocko.accumulate_transform(so_to_oso_tr * oso_scf_vector_, in lagrangian()
750 so_lag.accumulate_transform(so_to_oso_tr * oso_scf_vector_, mofock); in lagrangian()
H A Duscf.cc905 moa.accumulate_transform(so_to_ortho_so_tr * oso_scf_vector_, in extrap_error()
915 mob.accumulate_transform(so_to_ortho_so_tr * oso_scf_vector_beta_, in extrap_error()
924 aoa.accumulate_transform(so_to_ortho_so_tr * oso_scf_vector_, moa); in extrap_error()
929 aob.accumulate_transform(so_to_ortho_so_tr * oso_scf_vector_beta_,mob); in extrap_error()
1020 moa.accumulate_transform(so_to_oso_tr * oso_scf_vector_, in compute_vector()
1026 mob.accumulate_transform(so_to_oso_tr * oso_scf_vector_beta_, in compute_vector()
1042 osoa.accumulate_transform(oso_scf_vector_,moa); in compute_vector()
1049 osob.accumulate_transform(oso_scf_vector_beta_,mob); in compute_vector()
1179 la.accumulate_transform(so_to_oso_tr * oso_scf_vector_, ea); in lagrangian()
1183 lb.accumulate_transform(so_to_oso_tr * oso_scf_vector_beta_, eb); in lagrangian()
H A Dclscf.cc493 mofock.accumulate_transform(eigenvectors(), fock(0), in effective_fock()
496 mofock.accumulate_transform(so_to_orthog_so().t() * oso_scf_vector_, in effective_fock()
556 so_lag.accumulate_transform(so_to_orthog_so().t() * oso_scf_vector_, mofock); in lagrangian()
/dports/science/mpqc/mpqc-2.3.1/src/lib/math/scmat/
H A Dlocal.h204 void accumulate_transform(SCMatrix*,SymmSCMatrix*,
206 void accumulate_transform(SCMatrix*,DiagSCMatrix*,
208 void accumulate_transform(SymmSCMatrix*,SymmSCMatrix*);
H A Dblockedsymm.cc429 BlockedSymmSCMatrix::accumulate_transform(SCMatrix*a,SymmSCMatrix*b, in accumulate_transform() function in BlockedSymmSCMatrix
473 mats_[mi]->accumulate_transform(la->mats_[i].pointer(), in accumulate_transform()
480 BlockedSymmSCMatrix::accumulate_transform(SCMatrix*a,DiagSCMatrix*b, in accumulate_transform() function in BlockedSymmSCMatrix
510 mats_[mi]->accumulate_transform(la->mats_[i].pointer(), in accumulate_transform()
516 BlockedSymmSCMatrix::accumulate_transform(SymmSCMatrix*a,SymmSCMatrix*b) in accumulate_transform() function in BlockedSymmSCMatrix
518 SymmSCMatrix::accumulate_transform(a,b); in accumulate_transform()
H A Drepl.h234 void accumulate_transform(SCMatrix*,SymmSCMatrix*,
236 void accumulate_transform(SCMatrix*,DiagSCMatrix*,
238 void accumulate_transform(SymmSCMatrix*,SymmSCMatrix*);
H A Dblocked.h239 void accumulate_transform(SCMatrix*,SymmSCMatrix*,
241 void accumulate_transform(SCMatrix*,DiagSCMatrix*,
243 void accumulate_transform(SymmSCMatrix*,SymmSCMatrix*);
H A Dmatrix.h318 void accumulate_transform(const RefSCMatrix&a,const RefSymmSCMatrix&b,
320 void accumulate_transform(const RefSCMatrix&a,const RefDiagSCMatrix&b,
322 void accumulate_transform(const RefSymmSCMatrix&a,
H A Dreplsymm.cc441 accumulate_transform(refb.pointer(), refa.pointer()); in invert_this()
508 accumulate_transform(levecs, levals); in gen_invert_this()
669 ReplSymmSCMatrix::accumulate_transform(SCMatrix*a,SymmSCMatrix*b, in accumulate_transform() function in ReplSymmSCMatrix
903 ReplSymmSCMatrix::accumulate_transform(SCMatrix*a,DiagSCMatrix*b, in accumulate_transform() function in ReplSymmSCMatrix
924 ReplSymmSCMatrix::accumulate_transform(SymmSCMatrix*a,SymmSCMatrix*b) in accumulate_transform() function in ReplSymmSCMatrix
926 SymmSCMatrix::accumulate_transform(a,b); in accumulate_transform()
H A Dlocalsymm.cc524 LocalSymmSCMatrix::accumulate_transform(SCMatrix*a,SymmSCMatrix*b, in accumulate_transform() function in LocalSymmSCMatrix
638 LocalSymmSCMatrix::accumulate_transform(SCMatrix*a,DiagSCMatrix*b, in accumulate_transform() function in LocalSymmSCMatrix
660 LocalSymmSCMatrix::accumulate_transform(SymmSCMatrix*a,SymmSCMatrix*b) in accumulate_transform() function in LocalSymmSCMatrix
662 SymmSCMatrix::accumulate_transform(a,b); in accumulate_transform()
H A Dabstract.h457 virtual void accumulate_transform(SCMatrix*,SymmSCMatrix*,
459 virtual void accumulate_transform(SCMatrix*,DiagSCMatrix*,
461 virtual void accumulate_transform(SymmSCMatrix*,SymmSCMatrix*);
/dports/science/mpqc/mpqc-2.3.1/src/lib/math/optimize/
H A Dtransform.cc59 newh->accumulate_transform(linear_transform_.pointer(), h.pointer()); in transform_hessian()
H A Dscextest.cc75 newdatamat.accumulate_transform(vec, val); in main()
/dports/security/libkleo/libkleo-21.12.3/src/kleo/
H A Dstl_util.h136 Value accumulate_transform(InputIterator first, InputIterator last, UnaryFunction map, const Value …
147 Value accumulate_transform(InputIterator first, InputIterator last, UnaryFunction map, const Value … in accumulate_transform() function
159 return accumulate_transform(make_filter_iterator(filter, first, last), in accumulate_transform_if()
/dports/security/kleopatra/kleopatra-21.12.3/src/crypto/gui/
H A Dresultlistwidget.cpp162 return kdtools::accumulate_transform(d->m_collections.cbegin(), in totalNumberOfTasks()
169 return kdtools::accumulate_transform(d->m_collections.cbegin(), d->m_collections.cend(), in numberOfCompletedTasks()
/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/mbpt/
H A Dmbpt.cc420 fock_c_mo1.accumulate_transform(vecs_so_mo1.t(), fock_c_so); in eigen()
421 fock_o_mo1.accumulate_transform(vecs_so_mo1.t(), fock_o_so); in eigen()
491 fock_c_mo1.accumulate_transform(vecs_so_mo1.t(), fock_c_so); in eigen()

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