/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/ |
H A D | basislibrary.h | 91 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;
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H A D | basislibrary.cpp | 1422 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() [all …]
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H A D | erifit.h | 57 …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…
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H A D | erifit.cpp | 34 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() [all …]
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/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/ |
H A D | basislibrary.h | 91 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;
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H A D | basislibrary.cpp | 1421 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() [all …]
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H A D | erifit.h | 57 …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…
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H A D | erifit.cpp | 34 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() [all …]
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/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/basistool/ |
H A D | pivoted_cholesky_basis.h | 20 BasisSetLibrary pivoted_cholesky_basis(const std::vector<atom_t> & atoms, const BasisSetLibrary & o…
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H A D | main.cpp | 56 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()
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H A D | pivoted_cholesky_basis.cpp | 174 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()
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/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/basistool/ |
H A D | pivoted_cholesky_basis.h | 20 BasisSetLibrary pivoted_cholesky_basis(const std::vector<atom_t> & atoms, const BasisSetLibrary & o…
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H A D | main.cpp | 56 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()
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H A D | pivoted_cholesky_basis.cpp | 174 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()
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/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/contrib/ |
H A D | energy-opt.h | 91 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;
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H A D | energy-opt.cpp | 222 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() [all …]
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H A D | co-opt.cpp | 70 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()
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H A D | co-optimize.cpp | 252 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() [all …]
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H A D | co-opt.h | 96 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 …]
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/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/contrib/ |
H A D | energy-opt.h | 91 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;
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H A D | energy-opt.cpp | 222 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() [all …]
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H A D | co-opt.cpp | 70 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()
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H A D | co-optimize.cpp | 252 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() [all …]
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H A D | co-opt.h | 96 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 …]
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/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/slaterfit/ |
H A D | main.cpp | 75 BasisSetLibrary baslib; in main_guarded()
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