/dports/science/chemps2/CheMPS2-1.8.10/CheMPS2/ |
H A D | DMRGSCFmatrix.cpp | 37 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 [all …]
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H A D | DMRGSCFindices.cpp | 47 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
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H A D | Molden.cpp | 44 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
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H A D | SyBookkeeper.cpp | 67 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
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H A D | CASSCF.cpp | 65 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 [all …]
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H A D | DMRGSCFunitary.cpp | 38 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
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H A D | EdmistonRuedenberg.cpp | 43 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
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H A D | TwoIndex.cpp | 58 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
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H A D | Problem.cpp | 82 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
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/dports/math/tblis/tblis-1.2.0/src/external/marray/include/ |
H A D | dpd_varray.hpp | 76 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() [all …]
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H A D | dpd_marray.hpp | 76 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() [all …]
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H A D | indexed_dpd_varray.hpp | 92 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() [all …]
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/dports/math/tblis/tblis-1.2.0/src/internal/1t/dpd/ |
H A D | util.hpp | 23 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()
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H A D | add.cxx | 64 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
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/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/basis/ |
H A D | sobasis.h | 50 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()
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H A D | sobasis.cc | 115 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()
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/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/molecule/ |
H A D | fdhess.cc | 219 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()
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H A D | molfreq.h | 118 int nfreq(int irrep) const { return nfreq_[irrep]; } in nfreq() 122 double freq(int irrep, int i) const { return freq_[irrep][i]; } in freq()
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/dports/math/polymake/polymake-4.5/apps/group/src/ |
H A D | sparse_isotypic_components.cc | 29 Int irrep, in sparse_isotypic_basis() 48 Int irrep, in sparse_isotypic_spanning_set() 64 Int irrep, in sparse_isotypic_support()
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/ccsd/ |
H A D | tce_1b_dens_print.F | 1 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
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/dports/math/tblis/tblis-1.2.0/src/iface/3t/ |
H A D | mult.cxx | 234 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
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/ |
H A D | tce_clone_y4.F | 1 subroutine tce_clone_y4(d_y4,size_y4,irrep,title) argument 28 integer irrep local
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H A D | tce_t4_offset_new.F | 1 SUBROUTINE tce_t4_offset_new(l_a_offset,k_a_offset,size,irrep) argument
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H A D | tce_x3_offset_new.F | 1 SUBROUTINE tce_x3_offset_new(l_a_offset,k_a_offset,size,irrep) argument
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H A D | tce_y2_offset_new.F | 1 SUBROUTINE tce_y2_offset_new(l_a_offset,k_a_offset,size,irrep) argument
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