/dports/science/simint/simint-v0.8/test/ |
H A D | test_eri.cpp | 60 const int max_ncart = ( (maxam+1)*(maxam+2) )/2; in main() 71 double * all_simint_work = (double *)SIMINT_ALLOC(nthread * simint_ostei_workmem(0, maxam)); in main() 87 for(int i = 0; i <= maxam; i++) in main() 88 for(int j = 0; j <= maxam; j++) in main() 89 for(int k = 0; k <= maxam; k++) in main() 90 for(int l = 0; l <= maxam; l++) in main() 103 for(int i = 0; i <= maxam; i++) in main() 104 for(int j = 0; j <= maxam; j++) in main() 105 for(int k = 0; k <= maxam; k++) in main() 106 for(int l = 0; l <= maxam; l++) in main() [all …]
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H A D | test_eri_deriv1.cpp | 60 const int max_ncart = ( (maxam+1)*(maxam+2) )/2; in main() 71 double * all_simint_work = (double *)SIMINT_ALLOC(nthread * simint_ostei_workmem(1, maxam)); in main() 87 for(int i = 0; i <= maxam; i++) in main() 88 for(int j = 0; j <= maxam; j++) in main() 89 for(int k = 0; k <= maxam; k++) in main() 90 for(int l = 0; l <= maxam; l++) in main() 103 for(int i = 0; i <= maxam; i++) in main() 104 for(int j = 0; j <= maxam; j++) in main() 105 for(int k = 0; k <= maxam; k++) in main() 106 for(int l = 0; l <= maxam; l++) in main() [all …]
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H A D | test_ke.cpp | 52 const int maxam = maxparams.first; in main() local 53 const int max_ncart = ( (maxam+1)*(maxam+2) )/2; in main() 71 for(int i = 0; i <= maxam; i++) in main() 72 for(int j = 0; j <= maxam; j++) in main()
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H A D | test_overlap.cpp | 52 const int maxam = maxparams.first; in main() local 53 const int max_ncart = ( (maxam+1)*(maxam+2) )/2; in main() 71 for(int i = 0; i <= maxam; i++) in main() 72 for(int j = 0; j <= maxam; j++) in main()
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H A D | benchmark_eri.cpp | 52 const int maxam = (maxparams.first > SIMINT_OSTEI_MAXAM ? SIMINT_OSTEI_MAXAM : maxparams.first); in main() local 53 const int max_ncart = ( (maxam+1)*(maxam+2) )/2; in main() 60 double * all_simint_work = (double *)SIMINT_ALLOC(nthread * simint_ostei_workmem(0, maxam)); in main() 173 … double * const simint_work = all_simint_work + ithread * simint_ostei_worksize(0, maxam); in main()
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H A D | Common.cpp | 186 int maxam = 0; in FindMaxParams() local 194 if(it.first > maxam) in FindMaxParams() 195 maxam = it.first; in FindMaxParams() 204 return {maxam, maxel}; in FindMaxParams()
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/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/emd/ |
H A D | spherical_expansion.cpp | 39 #define multloc(l1,m1,l2,m2) (lmind(maxam+1,maxam+1)*lmind(l1,m1)+lmind(l2,m2)) 319 maxam=am; in SphericalExpansionMultiplicationTable() 320 table.resize(multloc(maxam,maxam,maxam,maxam)+1); in SphericalExpansionMultiplicationTable() 356 if(lhs.getmaxl()>maxam || rhs.getmaxl()>maxam) { in mult() 374 table.resize(maxam+1); in CartesianExpansion() 382 px.resize(maxam+1); in CartesianExpansion() 383 py.resize(maxam+1); in CartesianExpansion() 384 pz.resize(maxam+1); in CartesianExpansion() 392 if(maxam>0) { in CartesianExpansion() 397 if(maxam>0) { in CartesianExpansion() [all …]
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/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/emd/ |
H A D | spherical_expansion.cpp | 39 #define multloc(l1,m1,l2,m2) (lmind(maxam+1,maxam+1)*lmind(l1,m1)+lmind(l2,m2)) 319 maxam=am; in SphericalExpansionMultiplicationTable() 320 table.resize(multloc(maxam,maxam,maxam,maxam)+1); in SphericalExpansionMultiplicationTable() 356 if(lhs.getmaxl()>maxam || rhs.getmaxl()>maxam) { in mult() 374 table.resize(maxam+1); in CartesianExpansion() 382 px.resize(maxam+1); in CartesianExpansion() 383 py.resize(maxam+1); in CartesianExpansion() 384 pz.resize(maxam+1); in CartesianExpansion() 392 if(maxam>0) { in CartesianExpansion() 397 if(maxam>0) { in CartesianExpansion() [all …]
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/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/cints/ |
H A D | cints.cc | 320 int maxam; in initialize_transforms() local 321 maxam = bs1_.nonnull()?bs1_->max_angular_momentum():-1; in initialize_transforms() 322 if (maxl_ < maxam) maxl_ = maxam; in initialize_transforms() 323 maxam = bs2_.nonnull()?bs2_->max_angular_momentum():-1; in initialize_transforms() 324 if (maxl_ < maxam) maxl_ = maxam; in initialize_transforms() 325 maxam = bs3_.nonnull()?bs3_->max_angular_momentum():-1; in initialize_transforms() 326 if (maxl_ < maxam) maxl_ = maxam; in initialize_transforms() 327 maxam = bs4_.nonnull()?bs4_->max_angular_momentum():-1; in initialize_transforms() 328 if (maxl_ < maxam) maxl_ = maxam; in initialize_transforms() 371 int maxam = shell.max_am(); in has_fullgencon() local [all …]
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/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/intv3/ |
H A D | intv3.cc | 284 int maxam; in initialize_transforms() local 285 maxam = bs1_.nonnull()?bs1_->max_angular_momentum():-1; in initialize_transforms() 286 if (maxl_ < maxam) maxl_ = maxam; in initialize_transforms() 287 maxam = bs2_.nonnull()?bs2_->max_angular_momentum():-1; in initialize_transforms() 288 if (maxl_ < maxam) maxl_ = maxam; in initialize_transforms() 289 maxam = bs3_.nonnull()?bs3_->max_angular_momentum():-1; in initialize_transforms() 290 if (maxl_ < maxam) maxl_ = maxam; in initialize_transforms() 291 maxam = bs4_.nonnull()?bs4_->max_angular_momentum():-1; in initialize_transforms() 292 if (maxl_ < maxam) maxl_ = maxam; in initialize_transforms()
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/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/contrib/ |
H A D | combineranges.cpp | 48 int maxam; in main_guarded() local 49 if(fscanf(in,"%i",&maxam)!=1) { in main_guarded() 56 for(int am=0;am<=maxam;am++) { in main_guarded() 75 for(size_t am=(size_t) maxam+1;am<cpls[i-1].size();am++) { in main_guarded() 107 int maxam=0; in main_guarded() local 110 maxam=am; in main_guarded() 114 for(int am=0;am<=maxam;am++) in main_guarded() 118 std::vector<coprof_t> prof(maxam+1); in main_guarded() 122 for(int am=0;am<=maxam;am++) { in main_guarded() 149 printf("%i\n",maxam); in main_guarded() [all …]
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H A D | co-opt.h | 164 amidx.resize(maxam+1); in mog_decompose() 166 ammog.resize(maxam+1); in mog_decompose() 178 for(int am=0;am<=maxam;am++) { in mog_decompose() 289 fprintf(out,"%i\n",maxam(cpl)); in save_limits() 756 const int max=maxam(cpl); 1280 int maxam=scanam; 1590 int npol=maxam(cpl)-atom_am(); 1725 if(maxam(polcpl)>maxam(cpl)) 1760 } else if(maxam(cpl)==am_max) { 2076 int npol=maxam(cpl)-atom_am(); [all …]
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/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/contrib/ |
H A D | combineranges.cpp | 48 int maxam; in main_guarded() local 49 if(fscanf(in,"%i",&maxam)!=1) { in main_guarded() 56 for(int am=0;am<=maxam;am++) { in main_guarded() 75 for(size_t am=(size_t) maxam+1;am<cpls[i-1].size();am++) { in main_guarded() 107 int maxam=0; in main_guarded() local 110 maxam=am; in main_guarded() 114 for(int am=0;am<=maxam;am++) in main_guarded() 118 std::vector<coprof_t> prof(maxam+1); in main_guarded() 122 for(int am=0;am<=maxam;am++) { in main_guarded() 149 printf("%i\n",maxam); in main_guarded() [all …]
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H A D | co-opt.h | 164 amidx.resize(maxam+1); in mog_decompose() 166 ammog.resize(maxam+1); in mog_decompose() 178 for(int am=0;am<=maxam;am++) { in mog_decompose() 289 fprintf(out,"%i\n",maxam(cpl)); in save_limits() 756 const int max=maxam(cpl); 1280 int maxam=scanam; 1590 int npol=maxam(cpl)-atom_am(); 1725 if(maxam(polcpl)>maxam(cpl)) 1760 } else if(maxam(cpl)==am_max) { 2076 int npol=maxam(cpl)-atom_am(); [all …]
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H A D | co-opt.cpp | 45 int maxam(const std::vector<coprof_t> & cpl) { in maxam() function 56 for(int am=0;am<=maxam(cpl);am++) in get_nfuncs() 64 for(int am=0;am<=maxam(cpl);am++) in print_limits() 189 for(int am=0;am<=maxam(cpl);am++) { in augment_basis()
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/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/intcca/ |
H A D | intcca.cc | 426 int maxam; in initialize_transforms() local 427 maxam = bs1_.nonnull()?bs1_->max_angular_momentum():-1; in initialize_transforms() 428 if (maxl_ < maxam) maxl_ = maxam; in initialize_transforms() 429 maxam = bs2_.nonnull()?bs2_->max_angular_momentum():-1; in initialize_transforms() 430 if (maxl_ < maxam) maxl_ = maxam; in initialize_transforms() 431 maxam = bs3_.nonnull()?bs3_->max_angular_momentum():-1; in initialize_transforms() 432 if (maxl_ < maxam) maxl_ = maxam; in initialize_transforms() 433 maxam = bs4_.nonnull()?bs4_->max_angular_momentum():-1; in initialize_transforms() 434 if (maxl_ < maxam) maxl_ = maxam; in initialize_transforms()
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/dports/science/simint/simint-v0.8/simint/ |
H A D | simint_eri.c | 24 size_t simint_eri_worksize(int derorder, int maxam) in simint_eri_worksize() argument 26 return simint_ostei_worksize(derorder, maxam); in simint_eri_worksize() 30 size_t simint_eri_workmem(int derorder, int maxam) in simint_eri_workmem() argument 32 return simint_ostei_workmem(derorder, maxam); in simint_eri_workmem()
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H A D | simint.f90 | 187 function c_simint_eri_worksize(derorder, maxam) & 191 integer(C_INT), intent(in), value :: derorder, maxam 195 function c_simint_eri_workmem(derorder, maxam) & 199 integer(C_INT), intent(in), value :: derorder, maxam 379 function simint_eri_worksize(derorder, maxam) result(res) 381 integer, intent(in) :: derorder, maxam local 385 res2 = c_simint_eri_worksize(INT(derorder, C_INT), INT(maxam, C_INT)) 389 function simint_eri_workmem(derorder, maxam) result(res) 391 integer, intent(in) :: derorder, maxam local 395 res2 = c_simint_eri_workmem(INT(derorder, C_INT), INT(maxam, C_INT))
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H A D | simint_eri.h | 53 size_t simint_eri_worksize(int derorder, int maxam); 62 size_t simint_eri_workmem(int derorder, int maxam);
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/dports/science/simint/simint-v0.8/simint/ostei/ |
H A D | ostei_config.h.in | 10 static inline size_t simint_ostei_worksize(int derorder, int maxam) argument 24 return nelements[derorder][maxam]; 27 static inline size_t simint_ostei_workmem(int derorder, int maxam) argument 29 return simint_ostei_worksize(derorder, maxam)*sizeof(double);
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/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/basis/ |
H A D | gaussshval.cc | 73 int maxam = max_am(); in hessian_values() local 74 if (g_values || h_values) maxam++; in hessian_values() 75 if (h_values) maxam++; in hessian_values() 78 if (nprim > MAX_NPRIM || ncon > MAX_NCON || maxam >= MAX_AM) { in hessian_values() 84 ncon,MAX_NCON,nprim,MAX_NPRIM,maxam,MAX_AM-1); in hessian_values() 96 if (maxam>0) { in hessian_values() 101 for (i=2; i<=maxam; i++) { in hessian_values() 109 if (maxam<2) { in hessian_values() 416 int maxam = max_am() + 1; in test_monobound() local 435 if (maxam>0) { in test_monobound() [all …]
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/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/ |
H A D | eriworker.h | 106 ERIWorker(int maxam, int maxcontr); 146 dERIWorker(int maxam, int maxcontr); 177 ERIWorker_srlr(int maxam, int maxcontr, double omega, double alpha, double beta); 198 dERIWorker_srlr(int maxam, int maxcontr, double omega, double alpha, double beta);
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H A D | density_fitting.cpp | 78 maxam=std::max(orbbas.get_max_am(),auxbas.get_max_am()); in fill() 93 eri=new ERIWorker(maxam,maxcontr); in fill() 164 eri=new ERIWorker(maxam,maxcontr); in fill() 452 eri=new ERIWorker(maxam,maxcontr); in digest_K_direct() 597 eri=new ERIWorker(maxam,maxcontr); in compute_expansion() 615 eri=new ERIWorker(maxam,maxcontr); in compute_expansion() 685 eri=new ERIWorker(maxam,maxcontr); in compute_expansion() 755 eri=new ERIWorker(maxam,maxcontr); in calcJ() 795 eri=new ERIWorker(maxam,maxcontr); in calcJ() 830 deri=new dERIWorker(maxam,maxcontr); in forceJ() [all …]
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/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/ |
H A D | eriworker.h | 106 ERIWorker(int maxam, int maxcontr); 146 dERIWorker(int maxam, int maxcontr); 177 ERIWorker_srlr(int maxam, int maxcontr, double omega, double alpha, double beta); 198 dERIWorker_srlr(int maxam, int maxcontr, double omega, double alpha, double beta);
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H A D | density_fitting.cpp | 78 maxam=std::max(orbbas.get_max_am(),auxbas.get_max_am()); in fill() 93 eri=new ERIWorker(maxam,maxcontr); in fill() 164 eri=new ERIWorker(maxam,maxcontr); in fill() 452 eri=new ERIWorker(maxam,maxcontr); in digest_K_direct() 597 eri=new ERIWorker(maxam,maxcontr); in compute_expansion() 615 eri=new ERIWorker(maxam,maxcontr); in compute_expansion() 685 eri=new ERIWorker(maxam,maxcontr); in compute_expansion() 755 eri=new ERIWorker(maxam,maxcontr); in calcJ() 795 eri=new ERIWorker(maxam,maxcontr); in calcJ() 830 deri=new dERIWorker(maxam,maxcontr); in forceJ() [all …]
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