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/dports/science/chemps2/CheMPS2-1.8.10/CheMPS2/
H A DDMRGSCFmatrix.cpp37 for ( int irrep = 0; irrep < num_irreps; irrep++ ){ in DMRGSCFmatrix() local
46 for ( int irrep = 0; irrep < num_irreps; irrep++ ){ in ~DMRGSCFmatrix() local
53 void CheMPS2::DMRGSCFmatrix::set( const int irrep, const int p, const int q, const double val ){ in set()
61 for ( int irrep = 0; irrep < num_irreps; irrep++ ){ in clear() local
73 for ( int irrep = 0; irrep < num_irreps; irrep++ ){ in identity() local
82 double CheMPS2::DMRGSCFmatrix::get( const int irrep, const int p, const int q ) const{ in get() argument
88 double * CheMPS2::DMRGSCFmatrix::getBlock( const int irrep ){ in getBlock()
98 for ( int irrep = 0; irrep < num_irreps; irrep++ ){ in rms_deviation() local
117 for ( int irrep = 0; irrep < idx->getNirreps(); irrep++ ){ in write() local
142 for ( int irrep = 0; irrep < n_irreps; irrep++ ){ in read() local
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H A DDMRGSCFindices.cpp47 for (int irrep=0; irrep<Nirreps; irrep++){ in DMRGSCFindices() local
68 for (int irrep=0; irrep<Nirreps; irrep++){ in DMRGSCFindices() local
121 for ( int irrep = 0; irrep < getNirreps(); irrep++ ){ total += getNOCC( irrep ); } in getNOCCsum() local
129 …for ( int irrep = 0; irrep < getNirreps(); irrep++ ){ the_max = max( the_max, getNORB( irrep ) ); } in getNORBmax() local
137 …for ( int irrep = 0; irrep < getNirreps(); irrep++ ){ paramsize += ( getNORB( irrep ) * ( getNORB(… in getROTparamsize() local
145 for (int irrep=0; irrep<Nirreps-1; irrep++){ cout << NORB[irrep] << " , "; } in Print() local
149 for (int irrep=0; irrep<Nirreps-1; irrep++){ cout << NOCC[irrep] << " , "; } in Print() local
153 for (int irrep=0; irrep<Nirreps-1; irrep++){ cout << NDMRG[irrep] << " , "; } in Print() local
157 for (int irrep=0; irrep<Nirreps-1; irrep++){ cout << NVIRT[irrep] << " , "; } in Print() local
H A DMolden.cpp44 for ( int irrep = 0; irrep < num_irreps; irrep++ ){ in Molden() local
55 for ( int irrep = 0; irrep < num_irreps; irrep++ ){ in ~Molden() local
71 for ( int irrep = 0; irrep < num_irreps; irrep++ ){ Icounter[ irrep ] = 0; } in read_molden() local
89 for ( int irrep = 0; irrep < num_irreps; irrep++ ){ total_num_orbs += Isizes[ irrep ]; } in read_molden() local
101 for ( int irrep = 0; irrep < num_irreps; irrep++ ){ in read_molden() local
107 for ( int irrep = 0; irrep < num_irreps; irrep++ ){ in read_molden() local
135 for ( int irrep = 0; irrep < num_irreps; irrep++ ){ in read_molden() local
158 for ( int irrep = 0; irrep < num_irreps; irrep++ ){ in print() local
181 for ( int irrep = 0; irrep < num_irreps; irrep++ ){ in print() local
H A DSyBookkeeper.cpp67 for ( int irrep = 0; irrep < num_irreps; irrep++ ){ in SyBookkeeper() local
167 …Bookkeeper::SetDim( const int boundary, const int N, const int TwoS, const int irrep, const int va… in SetDim()
178 for ( int irrep = 0; irrep < num_irreps; irrep++ ){ FCIdim[ 0 ][ 0 ][ 0 ][ irrep ] = 0; } in fillFCIdim() local
188 for ( int irrep = 0; irrep < num_irreps; irrep++ ){ FCIdim[ gL() ][ 0 ][ 0 ][ irrep ] = 0; } in fillFCIdim() local
201 for ( int irrep = 0; irrep < num_irreps; irrep++ ){ in fill_fci_dim_right() local
220 for ( int irrep = 0; irrep < num_irreps; irrep++ ){ in fill_fci_dim_left() local
240 for ( int irrep = 0; irrep < num_irreps; irrep++ ){ in CopyDim() local
260 for ( int irrep = 0; irrep < num_irreps; irrep++ ){ in ScaleCURdim() local
287 for ( int irrep = 0; irrep < num_irreps; irrep++ ){ in gMaxDimAtBound() local
302 for ( int irrep = 0; irrep < num_irreps; irrep++ ){ in gTotDimAtBound() local
H A DCASSCF.cpp65 for ( int irrep = 0; irrep < num_irreps; irrep++ ){ in CASSCF() local
168 for ( int irrep = 0; irrep < n_irreps; irrep++ ){ in fillLocalizedOrbitalRotations() local
192 for ( int irrep = 0; irrep < num_irreps; irrep++ ){ in rotateOldToNew() local
261 for ( int irrep = 0; irrep < num_irreps; irrep++ ){ in buildQmatOCC() local
294 for ( int irrep = 0; irrep < num_irreps; irrep++ ){ in buildQmatACT() local
330 for ( int irrep = 0; irrep < num_irreps; irrep++ ){ in buildTmatrix() local
351 for ( int irrep = 0; irrep < num_irreps; irrep++ ){ in fillConstAndTmatDMRG() local
361 for ( int irrep = 0; irrep < num_irreps; irrep++ ){ in fillConstAndTmatDMRG() local
383 for ( int irrep = 0; irrep < n_irreps; irrep++ ){ in copy_active() local
415 for ( int irrep = 0; irrep < n_irreps; irrep++ ){ in copy_active() local
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H A DDMRGSCFunitary.cpp38 for ( int irrep = 0; irrep < num_irreps; irrep++ ){ in DMRGSCFunitary() local
55 for ( int irrep = 0; irrep < num_irreps; irrep++ ){ delete [] jumper[ irrep ]; } in ~DMRGSCFunitary() local
62 void CheMPS2::DMRGSCFunitary::buildSkewSymmX( const int irrep, double * result, double * Xelem, con… in buildSkewSymmX() argument
119 for ( int irrep = 0; irrep < num_irreps; irrep++ ){ in updateUnitary() local
214 for ( int irrep = 0; irrep < num_irreps; irrep++ ){ in rotateActiveSpaceVectors() local
251 for ( int irrep = 0; irrep < num_irreps; irrep++ ){ in CheckDeviationFromUnitary() local
270 double CheMPS2::DMRGSCFunitary::get_determinant( const int irrep, double * work1, double * work2, d… in get_determinant() argument
323 for ( int irrep = 0; irrep < num_irreps; irrep++ ){ in getLog() local
405 for ( int irrep = 0; irrep < num_irreps; irrep++ ){ in makeSureAllBlocksDetOne() local
H A DEdmistonRuedenberg.cpp43 for ( int irrep = 0; irrep < SymmInfo.getNumberOfIrreps(); irrep++ ){ in EdmistonRuedenberg() local
148 for (int irrep=0; irrep<SymmInfo.getNumberOfIrreps(); irrep++){ in costFunction() local
157 double CheMPS2::EdmistonRuedenberg::calcGradientValue(const int irrep, const int p, const int q) co… in calcGradientValue() argument
163 double CheMPS2::EdmistonRuedenberg::calcHessianValue(const int irrep, const int p, const int q, con… in calcHessianValue() argument
199 for (int irrep=0; irrep<SymmInfo.getNumberOfIrreps(); irrep++){ in augmentedHessianNewtonRaphson() local
269 void CheMPS2::EdmistonRuedenberg::Fiedler(const int irrep, int * reorder, double * laplacian, doubl… in Fiedler()
352 for (int irrep=0; irrep<SymmInfo.getNumberOfIrreps(); irrep++){ in FiedlerExchangeCost() local
378 for (int irrep=0; irrep<SymmInfo.getNumberOfIrreps(); irrep++){ in FiedlerExchange() local
H A DTwoIndex.cpp58 for (int irrep = 0; irrep < SymmInfo.getNumberOfIrreps(); irrep++){ in Clear() local
65 void CheMPS2::TwoIndex::set(const int irrep, const int i, const int j, const double val){ in set()
72 double CheMPS2::TwoIndex::get(const int irrep, const int i, const int j) const{ in get() argument
H A DProblem.cpp82 for (int irrep=0; irrep<8; irrep++){ in SetupReorderD2h() local
119 const int irrep = 0; // Irrep = 0 = A1 : reverse the order of the orbitals in SetupReorderC2v() local
128 for (int irrep=1; irrep<4; irrep++){ in SetupReorderC2v() local
198 for ( int irrep = 0; irrep < num_irreps; irrep++ ){ in setup_reorder_dinfh() local
/dports/math/tblis/tblis-1.2.0/src/external/marray/include/
H A Ddpd_varray.hpp76 dpd_varray(unsigned irrep, unsigned nirrep, in dpd_varray()
83 dpd_varray(unsigned irrep, unsigned nirrep, in dpd_varray()
90 dpd_varray(unsigned irrep, unsigned nirrep, in dpd_varray()
96 dpd_varray(unsigned irrep, unsigned nirrep, in dpd_varray()
103 dpd_varray(unsigned irrep, unsigned nirrep, in dpd_varray()
110 dpd_varray(unsigned irrep, unsigned nirrep, in dpd_varray()
223 void reset(unsigned irrep, unsigned nirrep, in reset()
231 void reset(unsigned irrep, unsigned nirrep, in reset()
239 void reset(unsigned irrep, unsigned nirrep, in reset()
245 void reset(unsigned irrep, unsigned nirrep, in reset()
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H A Ddpd_marray.hpp76 dpd_marray(unsigned irrep, unsigned nirrep, in dpd_marray()
83 dpd_marray(unsigned irrep, unsigned nirrep, in dpd_marray()
90 dpd_marray(unsigned irrep, unsigned nirrep, in dpd_marray()
97 dpd_marray(unsigned irrep, unsigned nirrep, in dpd_marray()
104 dpd_marray(unsigned irrep, unsigned nirrep, in dpd_marray()
111 dpd_marray(unsigned irrep, unsigned nirrep, in dpd_marray()
225 void reset(unsigned irrep, unsigned nirrep, in reset()
233 void reset(unsigned irrep, unsigned nirrep, in reset()
241 void reset(unsigned irrep, unsigned nirrep, in reset()
247 void reset(unsigned irrep, unsigned nirrep, in reset()
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H A Dindexed_dpd_varray.hpp92 indexed_dpd_varray(unsigned irrep, unsigned nirrep, in indexed_dpd_varray()
101 indexed_dpd_varray(unsigned irrep, unsigned nirrep, in indexed_dpd_varray()
110 indexed_dpd_varray(unsigned irrep, unsigned nirrep, in indexed_dpd_varray()
119 indexed_dpd_varray(unsigned irrep, unsigned nirrep, in indexed_dpd_varray()
128 indexed_dpd_varray(unsigned irrep, unsigned nirrep, in indexed_dpd_varray()
269 void reset(unsigned irrep, unsigned nirrep, in reset()
280 void reset(unsigned irrep, unsigned nirrep, in reset()
291 void reset(unsigned irrep, unsigned nirrep, in reset()
300 void reset(unsigned irrep, unsigned nirrep, in reset()
309 void reset(unsigned irrep, unsigned nirrep, in reset()
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/dports/math/tblis/tblis-1.2.0/src/internal/1t/dpd/
H A Dutil.hpp23 irrep_iterator(unsigned irrep, unsigned nirrep, unsigned ndim) in irrep_iterator()
55 unsigned irrep(unsigned dim) in irrep() function in tblis::internal::irrep_iterator
81 for (unsigned irrep = 0;irrep < nirrep;irrep++) in block_to_full() local
115 for (unsigned irrep = 0;irrep < nirrep;irrep++) in full_to_block() local
153 for (unsigned irrep = 0;irrep < nirrep;irrep++) in dense_total_lengths_and_strides_helper() local
178 unsigned irrep = 0; in is_block_empty() local
189 inline unsigned assign_irrep(unsigned dim, unsigned irrep) in assign_irrep()
195 unsigned assign_irrep(unsigned dim, unsigned irrep, in assign_irrep()
205 void assign_irreps(unsigned ndim, unsigned irrep, unsigned nirrep, in assign_irreps()
H A Dadd.cxx64 for (unsigned irrep = 0;irrep < nirrep;irrep++) in trace_block() local
71 for (unsigned irrep = 0;irrep < nirrep;irrep++) in trace_block() local
169 for (unsigned irrep = 0;irrep < nirrep;irrep++) in replicate_block() local
176 for (unsigned irrep = 0;irrep < nirrep;irrep++) in replicate_block() local
293 for (unsigned irrep = 0;irrep < nirrep;irrep++) in transpose_block() local
300 for (unsigned irrep = 0;irrep < nirrep;irrep++) in transpose_block() local
/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/basis/
H A Dsobasis.h50 int irrep; variable
118 int nfunction_in_irrep(int irrep) const { return nfunc_in_irrep_[irrep]; } in nfunction_in_irrep()
159 SOBasis::irrep(int ishell, int ifunc) const in irrep() function
165 SOBasis::function_offset_for_irrep(int irrep) const in function_offset_for_irrep()
H A Dsobasis.cc115 int irrep = ct.which_irrep(i); in SOBasis() local
303 SOTransform::add_transform(int aoshellnum, int irrep, in add_transform()
334 SOTransformShell::add_func(int irrep, double coef, int aofunc, int sofunc) in add_func()
/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/molecule/
H A Dfdhess.cc219 int irrep, index; in restart() local
310 FinDispMolecularHessian::get_disp(int disp, int &irrep, in get_disp()
370 int irrep, index; in displace() local
446 int irrep, index; in set_gradient() local
499 for (int irrep=1; irrep<nirrep_; irrep++) { in compute_hessian_from_gradients() local
523 FinDispMolecularHessian::do_hess_for_irrep(int irrep, in do_hess_for_irrep()
H A Dmolfreq.h118 int nfreq(int irrep) const { return nfreq_[irrep]; } in nfreq()
122 double freq(int irrep, int i) const { return freq_[irrep][i]; } in freq()
/dports/math/polymake/polymake-4.5/apps/group/src/
H A Dsparse_isotypic_components.cc29 Int irrep, in sparse_isotypic_basis()
48 Int irrep, in sparse_isotypic_spanning_set()
64 Int irrep, in sparse_isotypic_support()
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/ccsd/
H A Dtce_1b_dens_print.F1 SUBROUTINE tce_dens_hh_print(d_a,k_a_offset,r1_thresh,irrep) argument
18 integer irrep local
84 SUBROUTINE tce_dens_hp_print(d_a,k_a_offset,r1_thresh,irrep) argument
101 integer irrep local
168 SUBROUTINE tce_dens_ph_print(d_a,k_a_offset,r1_thresh,irrep) argument
185 integer irrep local
253 SUBROUTINE tce_dens_pp_print(d_a,k_a_offset,r1_thresh,irrep) argument
270 integer irrep local
/dports/math/tblis/tblis-1.2.0/src/iface/3t/
H A Dmult.cxx234 for (unsigned irrep = 0;irrep < nirrep;irrep++) in mult() local
245 for (unsigned irrep = 0;irrep < nirrep;irrep++) in mult() local
254 for (unsigned irrep = 0;irrep < nirrep;irrep++) in mult() local
263 for (unsigned irrep = 0;irrep < nirrep;irrep++) in mult() local
478 for (unsigned irrep = 0;irrep < nirrep;irrep++) in mult() local
489 for (unsigned irrep = 0;irrep < nirrep;irrep++) in mult() local
498 for (unsigned irrep = 0;irrep < nirrep;irrep++) in mult() local
507 for (unsigned irrep = 0;irrep < nirrep;irrep++) in mult() local
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/
H A Dtce_clone_y4.F1 subroutine tce_clone_y4(d_y4,size_y4,irrep,title) argument
28 integer irrep local
H A Dtce_t4_offset_new.F1 SUBROUTINE tce_t4_offset_new(l_a_offset,k_a_offset,size,irrep) argument
H A Dtce_x3_offset_new.F1 SUBROUTINE tce_x3_offset_new(l_a_offset,k_a_offset,size,irrep) argument
H A Dtce_y2_offset_new.F1 SUBROUTINE tce_y2_offset_new(l_a_offset,k_a_offset,size,irrep) argument

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