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Searched refs:maxam (Results 1 – 25 of 53) sorted by relevance

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/dports/science/simint/simint-v0.8/test/
H A Dtest_eri.cpp60 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()
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H A Dtest_eri_deriv1.cpp60 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()
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H A Dtest_ke.cpp52 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()
H A Dtest_overlap.cpp52 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()
H A Dbenchmark_eri.cpp52 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()
H A DCommon.cpp186 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()
/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/emd/
H A Dspherical_expansion.cpp39 #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()
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/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/emd/
H A Dspherical_expansion.cpp39 #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()
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/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/cints/
H A Dcints.cc320 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
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/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/intv3/
H A Dintv3.cc284 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()
/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/contrib/
H A Dcombineranges.cpp48 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()
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H A Dco-opt.h164 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();
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/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/contrib/
H A Dcombineranges.cpp48 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()
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H A Dco-opt.h164 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();
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H A Dco-opt.cpp45 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()
/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/intcca/
H A Dintcca.cc426 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()
/dports/science/simint/simint-v0.8/simint/
H A Dsimint_eri.c24 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()
H A Dsimint.f90187 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))
H A Dsimint_eri.h53 size_t simint_eri_worksize(int derorder, int maxam);
62 size_t simint_eri_workmem(int derorder, int maxam);
/dports/science/simint/simint-v0.8/simint/ostei/
H A Dostei_config.h.in10 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);
/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/basis/
H A Dgaussshval.cc73 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()
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/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/
H A Deriworker.h106 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);
H A Ddensity_fitting.cpp78 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()
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/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/
H A Deriworker.h106 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);
H A Ddensity_fitting.cpp78 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()
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