Lines Matching refs:baslib

252   BasisSetLibrary baslib;  in get_library()  local
253 baslib.add_element(get_element_library(el,prof)); in get_library()
255 return baslib; in get_library()
311 BasisSetLibrary baslib; in get_library() local
312 baslib.add_element(elbas); in get_library()
314 return baslib; in get_library()
319 BasisSetLibrary baslib=get_library(element_symbols[Z],cpl); in compute_value_psi() local
329 baslib.save_gaussian94(basfile,true); in compute_value_psi()
463 void compute_density_gaussian(int Z, bool dimer, const BasisSetLibrary & baslib, std::string method… in compute_density_gaussian() argument
466 baslib.save_gaussian94(basfile); in compute_density_gaussian()
696 void compute_density_erkale(int Z, bool dimer, const BasisSetLibrary & baslib, const std::string & … in compute_density_erkale() argument
699 baslib.save_gaussian94(basfile); in compute_density_erkale()
842 void compute_density(int Z, bool dimer, const BasisSetLibrary & baslib, const std::string & method,… in compute_density() argument
852 compute_density_gaussian(Z,dimer,baslib,method,basis,P,Nel,E); in compute_density()
854 compute_density_erkale(Z,dimer,baslib,method,basis,P,Nel,E); in compute_density()
860 BasisSetLibrary baslib=get_library(element_symbols[Z],cpl); in compute_density() local
861 compute_density(Z,dimer,baslib,method,bas,P,Nel,E); in compute_density()
991 arma::vec compute_value(int Z, bool dimer, const BasisSetLibrary & baslib, const std::string & meth… in compute_value() argument
1006 compute_density(Z,dimer,baslib,method,basis,P,Nel,E); in compute_value()
1028 BasisSetLibrary baslib=get_library(element_symbols[Z],cpl); in compute_value() local
1029 return compute_value(Z,dimer,baslib,method); in compute_value()
2133 void print_scheme(const BasisSetLibrary & baslib, const std::vector<int> & els, int len=0) { in print_scheme() argument
2135 ElementBasisSet el=baslib.get_element(element_symbols[els[0]]); in print_scheme()
2192 BasisSetLibrary baslib=get_library(element_symbols[Z],cpl,Cmat,exps,trial); in contraction_mog() local
2197 arma::vec monoval=compute_value(Z,false,baslib,method); in contraction_mog()
2204 arma::vec dimval=compute_value(Z,true,baslib,method); in contraction_mog()
2215 print_scheme(baslib,dummy,25); in contraction_mog()
2325 BasisSetLibrary baslib=get_library(element_symbols[els[iel]],cpl,Cmat[iel],exps[iel],contract); in contract_basis() local
2326 ret.add_element(baslib.get_element(element_symbols[els[iel]])); in contract_basis()
2559 BasisSetLibrary baslib=get_library(els,cpl); in main_guarded() local
2562 baslib.save_gaussian94(fname); in main_guarded()
2622 BasisSetLibrary baslib=get_library(els,cpl); in main_guarded() local
2625 baslib.save_gaussian94(fname); in main_guarded()