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Searched refs:GridParams (Results 1 – 25 of 31) sorted by relevance

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/dports/science/ergo/ergo-3.8/source/test/
H A Dxcmat_r_u_test.cc72 const Dft::GridParams::RadialScheme& gridScheme, in test_small()
105 Dft::GridParams gridParams(2e-5, 6, 7, GRID_CELL_SIZE); in test_small()
197 res += test_small(ii, "SVWN5", Dft::GridParams::GC2, "GC2 ", sys1Z, sys1C); in test_small_both()
198 res += test_small(ii, "SVWN5", Dft::GridParams::TURBO, "Turbo", sys1Z, sys1C); in test_small_both()
199 res += test_small(ii, "SVWN5", Dft::GridParams::LMG, "LMG ", sys1Z, sys1C); in test_small_both()
200 res += test_small(ii, "BP86", Dft::GridParams::LMG, "LMG ", sys1Z, sys1C); in test_small_both()
201 res += test_small(ii, "BP86", Dft::GridParams::TURBO, "Turbo", sys1Z, sys1C); in test_small_both()
202 res += test_small(ii, "Combine Slater=1 PZ81=1", Dft::GridParams::LMG, "LMG ", sys2Z, sys2C); in test_small_both()
203 res += test_small(ii, "BLYP", Dft::GridParams::LMG, "LMG ", sys2Z, sys2C); in test_small_both()
H A Dxcmat_test.cc74 const Dft::GridParams::RadialScheme& gridScheme, in test_small()
108 Dft::GridParams gridParams(1e-5, 6, 7, GRID_CELL_SIZE); in test_small()
242 res += test_small(ii, "SVWN5", Dft::GridParams::GC2, "GC2 ", in test_small_both()
245 res += test_small(ii, "SVWN5", Dft::GridParams::TURBO, "Turbo", in test_small_both()
248 res += test_small(ii, "SVWN5", Dft::GridParams::LMG, "LMG ", in test_small_both()
251 res += test_small(ii, "BP86", Dft::GridParams::LMG, "LMG ", in test_small_both()
254 res += test_small(ii, "BP86", Dft::GridParams::TURBO, "Turbo", in test_small_both()
258 Dft::GridParams::LMG, "LMG ", in test_small_both()
261 res += test_small(ii, "BLYP", Dft::GridParams::LMG, "LMG ", in test_small_both()
310 Dft::GridParams gridParams(RADINT, ANGMIN, ANGINT); in test_mol()
H A Dgrid_test.cc192 Dft::GridParams gridParams(1e-7, 6, 25); in grid_test_scaling()
193 gridParams.radialGridScheme = Dft::GridParams::LMG; in grid_test_scaling()
239 Dft::GridParams gridParams(1e-5, 6, 7); in grid_test_synchronisation()
H A Dxcmat_nan_inf_test.cc86 const Dft::GridParams::RadialScheme& gridScheme, in test_small()
149 Dft::GridParams gridParams(1e-5, 6, 7, GRID_CELL_SIZE); in test_small()
241 return test_small(ii, funcName, Dft::GridParams::TURBO, "Turbo", in test_functional()
H A Dxcmat_sparse_test.cc69 static Dft::GridParams gridParams(1e-7, 6, 35); in calculation_shared()
71 gridParams.gridType = Dft::GridParams::TYPE_HICU; in calculation_shared()
H A Dstream_test.cc92 static const Dft::GridParams ggs(1e-11, 9, 35); in main()
/dports/science/ergo/ergo-3.8/source/dft/
H A Dxc_matrix_sparse.h53 const Molecule& mol, const Dft::GridParams& gss,
59 const Molecule& mol, const Dft::GridParams& gss,
65 const Molecule& mol, const Dft::GridParams& gss, int nElectrons,
71 const Molecule& mol, const Dft::GridParams& gss, int nElectrons,
H A Dxc_matrix_sparse.cc77 const Dft::GridParams& gss;
86 const Dft::GridParams& gss_,
95 const Dft::GridParams& gss_, in XCEvaluator()
133 if(!grid_is_ready() && gss.gridType == Dft::GridParams::TYPE_HICU) { in XCEvaluator()
171 const Dft::GridParams& gss_, in XCEvaluatorRestricted()
275 const Molecule& mol, const Dft::GridParams& gss, int nElectrons, in getXC_mt()
331 const Molecule& mol, const Dft::GridParams& gss, int nElectrons, in getXC_seq()
349 const Dft::GridParams& gss_, in XCEvaluatorUnrestricted()
419 const Molecule& mol, const Dft::GridParams& gss, int nElectrons, in getUXC_seq()
H A Dlin_trans.h48 const Dft::GridParams& gss,
53 const Dft::GridParams& gss,
H A Dxc_matrix.h39 const Dft::GridParams& gss,
44 const Dft::GridParams& gss,
H A Dgrid_reader.cc173 const Dft::GridParams& gss, in grid_open_stream()
223 const Dft::GridParams& gss, in grid_open_cartesian()
283 const Dft::GridParams& gss, in grid_open_full()
295 case Dft::GridParams::TYPE_STANDARD: in grid_open_full()
298 case Dft::GridParams::TYPE_HICU: in grid_open_full()
H A Dgrid_params.h59 struct GridParams { struct
75 explicit GridParams(ergo_real r_ = 1e-9, int a1 = 6, int a2 = 30, argument
H A Ddft.h108 const Dft::GridParams& gss,
114 const Dft::GridParams& gss,
H A Dintegrator.h115 const Molecule& mol, const Dft::GridParams& gss,
120 const Molecule& mol, const Dft::GridParams& gss,
H A Dgrid_stream.cc976 const Dft::GridParams& gsSettings;
977 ErgoGridStream(const Dft::GridParams& gss, const GridGenMolInfo& molInfo,
981 ErgoGridStream::ErgoGridStream(const Dft::GridParams& gss, in ErgoGridStream()
999 grid_stream_new(const struct Dft::GridParams& gss, in grid_stream_new()
1005 case Dft::GridParams::LMG: in grid_stream_new()
1008 case Dft::GridParams::GC2: in grid_stream_new()
1011 case Dft::GridParams::TURBO: in grid_stream_new()
1041 const Dft::GridParams& gss = stream->gsSettings; in grid_stream_generate()
1044 case Dft::GridParams::GC2: gridType = "GC2"; break; in grid_stream_generate()
1045 case Dft::GridParams::LMG: gridType = "LMG"; break; in grid_stream_generate()
[all …]
H A Dintegrator.cc190 const Molecule& mol, const Dft::GridParams& gss, in dft_integrate()
294 const Molecule& mol, const Dft::GridParams& gss, in BEGIN_NAMESPACE()
303 const Molecule& mol, const Dft::GridParams& gss, in integrate()
H A Dxc_matrix.cc260 const Molecule& mol, const Dft::GridParams& gss, in dft_get_xc()
336 const Dft::GridParams *gss;
382 const Molecule& mol, const Dft::GridParams& gss, in dft_get_xc_mt()
448 const Dft::GridParams& gss, in dft_get_uxc()
523 const Dft::GridParams *gss;
541 const Dft::GridParams& gss, in dft_get_uxc_mt()
H A Dgrid_stream.h40 ErgoGridStream *grid_stream_new(const struct Dft::GridParams& ggs,
H A Dgrid_reader.h55 const Dft::GridParams& gss,
H A Dlin_trans.cc253 const Dft::GridParams& gss, in dft_lin_respao()
309 const Dft::GridParams *gss;
345 const Dft::GridParams& gss, in dft_lin_resp_mt()
/dports/science/ergo/ergo-3.8/source/scf/
H A Dscf_utils.h146 const Dft::GridParams& gridParams,
169 const Dft::GridParams& gridParams,
187 const Dft::GridParams& gridParams,
289 const Dft::GridParams & gridParams,
H A DSCF_general.h71 const Dft::GridParams& gridParams_,
85 const Dft::GridParams& gridParams;
H A DSCF_restricted.h57 const Dft::GridParams& gridParams_,
H A DSCF_unrestricted.h55 const Dft::GridParams& gridParams_,
/dports/science/iboview/ibo-view.20150427/src/MicroScf/
H A DCtFockBuild.cpp207 …og_, pTimers_), XcFunctionalName(XcFunctionalName_), JkOptions(JkOptions_), GridParams(GridParams_) in FFockComponentBuilderDfCoulXcCached()
242 SwitchToRefineGrid(GridParams); in Init()
601 GridParams = NewGridParams; in SwitchToRefineGrid()
606 GridParams.iMinL = AuxExpandXc? (pFitBasis->nMaxL()) : (2*pOrbBasis->nMaxL()); in SwitchToRefineGrid()
609 pDftGrid = new FDftGrid(*pAtoms, GridParams, &m_Log); in SwitchToRefineGrid()

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