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Searched refs:BasisSetLibrary (Results 1 – 25 of 48) sorted by relevance

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/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/
H A Dbasislibrary.h91 friend class BasisSetLibrary; variable
211 friend class BasisSetLibrary; variable
239 class BasisSetLibrary {
248 BasisSetLibrary();
250 ~BasisSetLibrary();
298 BasisSetLibrary density_fitting(int lvalinc, double fsam) const;
300 BasisSetLibrary product_set(int lvalinc, double fsam) const;
302 BasisSetLibrary cholesky_set(double thr, int maxam, double ovlthr) const;
H A Dbasislibrary.cpp1422 BasisSetLibrary::BasisSetLibrary() { in BasisSetLibrary() function in BasisSetLibrary
1425 BasisSetLibrary::~BasisSetLibrary() { in ~BasisSetLibrary()
1450 static BasisSetLibrary combine_pople_basis(const BasisSetLibrary & hbas, const BasisSetLibrary & he… in combine_pople_basis()
1451 BasisSetLibrary ret; in combine_pople_basis()
1504 BasisSetLibrary heavybas; in load_basis()
1508 BasisSetLibrary hbas; in load_basis()
1513 BasisSetLibrary heavybas; in load_basis()
1516 BasisSetLibrary hbas; in load_basis()
2263 BasisSetLibrary BasisSetLibrary::density_fitting(int lvalinc, double fsam) const { in density_fitting()
2264 BasisSetLibrary ret(*this); in density_fitting()
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H A Derifit.h57 …void compute_fitint(const BasisSetLibrary & fitlib, const ElementBasisSet & orbel, arma::mat & fit…
60 …void compute_ERIfit(const BasisSetLibrary & fitlib, const ElementBasisSet & orbel, double linthr, …
62 …void compute_diag_ERIfit(const BasisSetLibrary & fitlib, const ElementBasisSet & orbel, double lin…
H A Derifit.cpp34 void get_basis(BasisSet & basis, const BasisSetLibrary & blib, const ElementBasisSet & orbel) { in get_basis()
55 BasisSetLibrary blib; in orthonormal_ERI_trans()
174 BasisSetLibrary blib; in compute_ERIs()
187 BasisSetLibrary blib; in compute_diag_ERIs()
253 BasisSetLibrary orblib; in unique_exponent_pairs()
309 BasisSetLibrary blib; in compute_cholesky_T()
385 …void compute_fitint(const BasisSetLibrary & fitlib, const ElementBasisSet & orbel, arma::mat & fit… in compute_fitint()
387 BasisSetLibrary orblib; in compute_fitint()
471 …void compute_ERIfit(const BasisSetLibrary & fitlib, const ElementBasisSet & orbel, double linthr, … in compute_ERIfit()
473 BasisSetLibrary orblib; in compute_ERIfit()
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/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/
H A Dbasislibrary.h91 friend class BasisSetLibrary; variable
211 friend class BasisSetLibrary; variable
239 class BasisSetLibrary {
248 BasisSetLibrary();
250 ~BasisSetLibrary();
298 BasisSetLibrary density_fitting(int lvalinc, double fsam) const;
300 BasisSetLibrary product_set(int lvalinc, double fsam) const;
302 BasisSetLibrary cholesky_set(double thr, int maxam, double ovlthr) const;
H A Dbasislibrary.cpp1421 BasisSetLibrary::BasisSetLibrary() { in BasisSetLibrary() function in BasisSetLibrary
1424 BasisSetLibrary::~BasisSetLibrary() { in ~BasisSetLibrary()
1449 static BasisSetLibrary combine_pople_basis(const BasisSetLibrary & hbas, const BasisSetLibrary & he… in combine_pople_basis()
1450 BasisSetLibrary ret; in combine_pople_basis()
1503 BasisSetLibrary heavybas; in load_basis()
1507 BasisSetLibrary hbas; in load_basis()
1512 BasisSetLibrary heavybas; in load_basis()
1515 BasisSetLibrary hbas; in load_basis()
2262 BasisSetLibrary BasisSetLibrary::density_fitting(int lvalinc, double fsam) const { in density_fitting()
2263 BasisSetLibrary ret(*this); in density_fitting()
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H A Derifit.h57 …void compute_fitint(const BasisSetLibrary & fitlib, const ElementBasisSet & orbel, arma::mat & fit…
60 …void compute_ERIfit(const BasisSetLibrary & fitlib, const ElementBasisSet & orbel, double linthr, …
62 …void compute_diag_ERIfit(const BasisSetLibrary & fitlib, const ElementBasisSet & orbel, double lin…
H A Derifit.cpp34 void get_basis(BasisSet & basis, const BasisSetLibrary & blib, const ElementBasisSet & orbel) { in get_basis()
55 BasisSetLibrary blib; in orthonormal_ERI_trans()
174 BasisSetLibrary blib; in compute_ERIs()
187 BasisSetLibrary blib; in compute_diag_ERIs()
253 BasisSetLibrary orblib; in unique_exponent_pairs()
309 BasisSetLibrary blib; in compute_cholesky_T()
385 …void compute_fitint(const BasisSetLibrary & fitlib, const ElementBasisSet & orbel, arma::mat & fit… in compute_fitint()
387 BasisSetLibrary orblib; in compute_fitint()
471 …void compute_ERIfit(const BasisSetLibrary & fitlib, const ElementBasisSet & orbel, double linthr, … in compute_ERIfit()
473 BasisSetLibrary orblib; in compute_ERIfit()
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/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/basistool/
H A Dpivoted_cholesky_basis.h20 BasisSetLibrary pivoted_cholesky_basis(const std::vector<atom_t> & atoms, const BasisSetLibrary & o…
H A Dmain.cpp56 BasisSetLibrary bas; in main_guarded()
109 BasisSetLibrary ret=bas.cholesky_set(thr,maxam,ovlthr); in main_guarded()
125 BasisSetLibrary ret=pivoted_cholesky_basis(atoms,bas,thr); in main_guarded()
281 BasisSetLibrary dfit(bas.density_fitting(lval,fsam)); in main_guarded()
300 BasisSetLibrary elbas; in main_guarded()
320 BasisSetLibrary elbas; in main_guarded()
338 BasisSetLibrary elbas; in main_guarded()
396 BasisSetLibrary elbas; in main_guarded()
535 BasisSetLibrary dfit(bas.product_set(lval,fsam)); in main_guarded()
H A Dpivoted_cholesky_basis.cpp174 BasisSetLibrary pivoted_cholesky_basis(const std::vector<atom_t> & atoms, const BasisSetLibrary & o… in pivoted_cholesky_basis()
200 BasisSetLibrary fulllib; in pivoted_cholesky_basis()
231 BasisSetLibrary redlib; in pivoted_cholesky_basis()
/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/basistool/
H A Dpivoted_cholesky_basis.h20 BasisSetLibrary pivoted_cholesky_basis(const std::vector<atom_t> & atoms, const BasisSetLibrary & o…
H A Dmain.cpp56 BasisSetLibrary bas; in main_guarded()
109 BasisSetLibrary ret=bas.cholesky_set(thr,maxam,ovlthr); in main_guarded()
125 BasisSetLibrary ret=pivoted_cholesky_basis(atoms,bas,thr); in main_guarded()
281 BasisSetLibrary dfit(bas.density_fitting(lval,fsam)); in main_guarded()
300 BasisSetLibrary elbas; in main_guarded()
320 BasisSetLibrary elbas; in main_guarded()
338 BasisSetLibrary elbas; in main_guarded()
396 BasisSetLibrary elbas; in main_guarded()
535 BasisSetLibrary dfit(bas.product_set(lval,fsam)); in main_guarded()
H A Dpivoted_cholesky_basis.cpp174 BasisSetLibrary pivoted_cholesky_basis(const std::vector<atom_t> & atoms, const BasisSetLibrary & o… in pivoted_cholesky_basis()
200 BasisSetLibrary fulllib; in pivoted_cholesky_basis()
231 BasisSetLibrary redlib; in pivoted_cholesky_basis()
/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/contrib/
H A Denergy-opt.h91 virtual BasisSetLibrary form_basis(const arma::vec & x) const;
93 virtual BasisSetLibrary form_basis(const std::vector<arma::vec> & exps) const;
95 virtual std::vector<double> calcE(const std::vector<BasisSetLibrary> & baslib)=0;
H A Denergy-opt.cpp222 std::vector<BasisSetLibrary> trials; in calcG()
261 std::vector<BasisSetLibrary> trials; in calcG()
297 std::vector<BasisSetLibrary> trials; in calcH()
364 std::vector<BasisSetLibrary> trials; in calcH()
426 BasisSetLibrary EnergyOptimizer::form_basis(const arma::vec & x) const { in form_basis()
443 BasisSetLibrary baslib; in form_basis()
587 std::vector<BasisSetLibrary> basbatch(stepbatch.size()); in optimize()
693 std::vector<BasisSetLibrary> blib; in optimize()
824 std::vector<BasisSetLibrary> basbatch(stepbatch.size()); in optimize_full()
913 std::vector<BasisSetLibrary> blib; in optimize_full()
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H A Dco-opt.cpp70 void print_scheme(const BasisSetLibrary & baslib, int len) { in print_scheme()
214 BasisSetLibrary get_library(const std::vector<coprof_t> & cpl) { in get_library()
216 BasisSetLibrary baslib; in get_library()
H A Dco-optimize.cpp252 BasisSetLibrary baslib; in get_library()
259 BasisSetLibrary ret; in get_library()
311 BasisSetLibrary baslib; in get_library()
319 BasisSetLibrary baslib=get_library(element_symbols[Z],cpl); in compute_value_psi()
860 BasisSetLibrary baslib=get_library(element_symbols[Z],cpl); in compute_density()
1028 BasisSetLibrary baslib=get_library(element_symbols[Z],cpl); in compute_value()
1142 BasisSetLibrary bas; in generate_limits_old()
2192 BasisSetLibrary baslib=get_library(element_symbols[Z],cpl,Cmat,exps,trial); in contraction_mog()
2323 BasisSetLibrary ret; in contract_basis()
2559 BasisSetLibrary baslib=get_library(els,cpl); in main_guarded()
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H A Dco-opt.h96 BasisSetLibrary get_library(const std::vector<coprof_t> & cpl);
99 void print_scheme(const BasisSetLibrary & baslib, int len=0);
275 virtual BasisSetLibrary form_basis(const std::vector<coprof_t> & cpl) { in form_basis()
276 BasisSetLibrary baslib; in form_basis()
727 std::vector<BasisSetLibrary> baslibs(cpl.size());
1136 std::vector< BasisSetLibrary > trbas;
1139 BasisSetLibrary baslib;
1743 BasisSetLibrary baslib=form_basis(cpl);
1824 BasisSetLibrary baslib=form_basis(cpl);
2207 std::vector<BasisSetLibrary> trbas;
[all …]
/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/contrib/
H A Denergy-opt.h91 virtual BasisSetLibrary form_basis(const arma::vec & x) const;
93 virtual BasisSetLibrary form_basis(const std::vector<arma::vec> & exps) const;
95 virtual std::vector<double> calcE(const std::vector<BasisSetLibrary> & baslib)=0;
H A Denergy-opt.cpp222 std::vector<BasisSetLibrary> trials; in calcG()
261 std::vector<BasisSetLibrary> trials; in calcG()
297 std::vector<BasisSetLibrary> trials; in calcH()
364 std::vector<BasisSetLibrary> trials; in calcH()
426 BasisSetLibrary EnergyOptimizer::form_basis(const arma::vec & x) const { in form_basis()
443 BasisSetLibrary baslib; in form_basis()
587 std::vector<BasisSetLibrary> basbatch(stepbatch.size()); in optimize()
693 std::vector<BasisSetLibrary> blib; in optimize()
824 std::vector<BasisSetLibrary> basbatch(stepbatch.size()); in optimize_full()
913 std::vector<BasisSetLibrary> blib; in optimize_full()
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H A Dco-opt.cpp70 void print_scheme(const BasisSetLibrary & baslib, int len) { in print_scheme()
214 BasisSetLibrary get_library(const std::vector<coprof_t> & cpl) { in get_library()
216 BasisSetLibrary baslib; in get_library()
H A Dco-optimize.cpp252 BasisSetLibrary baslib; in get_library()
259 BasisSetLibrary ret; in get_library()
311 BasisSetLibrary baslib; in get_library()
319 BasisSetLibrary baslib=get_library(element_symbols[Z],cpl); in compute_value_psi()
864 BasisSetLibrary baslib=get_library(element_symbols[Z],cpl); in compute_density()
1032 BasisSetLibrary baslib=get_library(element_symbols[Z],cpl); in compute_value()
1146 BasisSetLibrary bas; in generate_limits_old()
2196 BasisSetLibrary baslib=get_library(element_symbols[Z],cpl,Cmat,exps,trial); in contraction_mog()
2327 BasisSetLibrary ret; in contract_basis()
2563 BasisSetLibrary baslib=get_library(els,cpl); in main_guarded()
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H A Dco-opt.h96 BasisSetLibrary get_library(const std::vector<coprof_t> & cpl);
99 void print_scheme(const BasisSetLibrary & baslib, int len=0);
275 virtual BasisSetLibrary form_basis(const std::vector<coprof_t> & cpl) { in form_basis()
276 BasisSetLibrary baslib; in form_basis()
727 std::vector<BasisSetLibrary> baslibs(cpl.size());
1136 std::vector< BasisSetLibrary > trbas;
1139 BasisSetLibrary baslib;
1743 BasisSetLibrary baslib=form_basis(cpl);
1824 BasisSetLibrary baslib=form_basis(cpl);
2207 std::vector<BasisSetLibrary> trbas;
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/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/slaterfit/
H A Dmain.cpp75 BasisSetLibrary baslib; in main_guarded()

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