Home
last modified time | relevance | path

Searched refs:GaussianEMDEvaluator (Results 1 – 12 of 12) sorted by relevance

/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/emd/
H A Demd_gto.h57 class GaussianEMDEvaluator : public EMDEvaluator {
65 GaussianEMDEvaluator();
67 GaussianEMDEvaluator(const BasisSet & bas, const arma::cx_mat & P, int l=0, int m=0);
69 …GaussianEMDEvaluator(const std::vector< std::vector<RadialGaussian> > & radf, const std::vector< s…
71 ~GaussianEMDEvaluator();
78 GaussianEMDEvaluator & operator=(const GaussianEMDEvaluator & rhs);
H A Demd_gto.cpp275 GaussianEMDEvaluator::GaussianEMDEvaluator() { in GaussianEMDEvaluator() function in GaussianEMDEvaluator
278 GaussianEMDEvaluator::GaussianEMDEvaluator(const BasisSet & bas, const arma::cx_mat & Pv, int lp, i… in GaussianEMDEvaluator() function in GaussianEMDEvaluator
321 *this=GaussianEMDEvaluator(radf,idf,clm,locv,coord,Pv,lp,mp); in GaussianEMDEvaluator()
327 GaussianEMDEvaluator::GaussianEMDEvaluator(const std::vector< std::vector<RadialGaussian> > & radfv… in GaussianEMDEvaluator() function in GaussianEMDEvaluator
334 GaussianEMDEvaluator::~GaussianEMDEvaluator() { in ~GaussianEMDEvaluator()
338 GaussianEMDEvaluator & GaussianEMDEvaluator::operator=(const GaussianEMDEvaluator & rhs) { in operator =()
349 void GaussianEMDEvaluator::update_pointers() { in update_pointers()
H A Dmain.cpp185 GaussianEMDEvaluator *poseval=new GaussianEMDEvaluator(basis,Pdum,l,std::abs(m)); in main_guarded()
186 GaussianEMDEvaluator *negeval; in main_guarded()
188 negeval=new GaussianEMDEvaluator(basis,Pdum,l,-std::abs(m)); in main_guarded()
233 GaussianEMDEvaluator *poseval=new GaussianEMDEvaluator(basis,P,l,std::abs(m)); in main_guarded()
234 GaussianEMDEvaluator *negeval; in main_guarded()
236 negeval=new GaussianEMDEvaluator(basis,P,l,-std::abs(m)); in main_guarded()
H A Demd_similarity.cpp191 GaussianEMDEvaluator *poseval=new GaussianEMDEvaluator(basis,P,l,std::abs(m)); in evaluate_projection()
192 GaussianEMDEvaluator *negeval=NULL; in evaluate_projection()
194 negeval=new GaussianEMDEvaluator(basis,P,l,-std::abs(m)); in evaluate_projection()
/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/emd/
H A Demd_gto.h57 class GaussianEMDEvaluator : public EMDEvaluator {
65 GaussianEMDEvaluator();
67 GaussianEMDEvaluator(const BasisSet & bas, const arma::cx_mat & P, int l=0, int m=0);
69 …GaussianEMDEvaluator(const std::vector< std::vector<RadialGaussian> > & radf, const std::vector< s…
71 ~GaussianEMDEvaluator();
78 GaussianEMDEvaluator & operator=(const GaussianEMDEvaluator & rhs);
H A Demd_gto.cpp275 GaussianEMDEvaluator::GaussianEMDEvaluator() { in GaussianEMDEvaluator() function in GaussianEMDEvaluator
278 GaussianEMDEvaluator::GaussianEMDEvaluator(const BasisSet & bas, const arma::cx_mat & Pv, int lp, i… in GaussianEMDEvaluator() function in GaussianEMDEvaluator
321 *this=GaussianEMDEvaluator(radf,idf,clm,locv,coord,Pv,lp,mp); in GaussianEMDEvaluator()
327 GaussianEMDEvaluator::GaussianEMDEvaluator(const std::vector< std::vector<RadialGaussian> > & radfv… in GaussianEMDEvaluator() function in GaussianEMDEvaluator
334 GaussianEMDEvaluator::~GaussianEMDEvaluator() { in ~GaussianEMDEvaluator()
338 GaussianEMDEvaluator & GaussianEMDEvaluator::operator=(const GaussianEMDEvaluator & rhs) { in operator =()
349 void GaussianEMDEvaluator::update_pointers() { in update_pointers()
H A Dmain.cpp185 GaussianEMDEvaluator *poseval=new GaussianEMDEvaluator(basis,Pdum,l,std::abs(m)); in main_guarded()
186 GaussianEMDEvaluator *negeval; in main_guarded()
188 negeval=new GaussianEMDEvaluator(basis,Pdum,l,-std::abs(m)); in main_guarded()
233 GaussianEMDEvaluator *poseval=new GaussianEMDEvaluator(basis,P,l,std::abs(m)); in main_guarded()
234 GaussianEMDEvaluator *negeval; in main_guarded()
236 negeval=new GaussianEMDEvaluator(basis,P,l,-std::abs(m)); in main_guarded()
H A Demd_similarity.cpp191 GaussianEMDEvaluator *poseval=new GaussianEMDEvaluator(basis,P,l,std::abs(m)); in evaluate_projection()
192 GaussianEMDEvaluator *negeval=NULL; in evaluate_projection()
194 negeval=new GaussianEMDEvaluator(basis,P,l,-std::abs(m)); in evaluate_projection()
/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/test/
H A Dchkcompare.cpp226 GaussianEMDEvaluator eval(bcur,Pcur); in main()
407 GaussianEMDEvaluator eval(bcur,Pcur); in main()
/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/test/
H A Dchkcompare.cpp226 GaussianEMDEvaluator eval(bcur,Pcur); in main()
407 GaussianEMDEvaluator eval(bcur,Pcur); in main()
/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/contrib/
H A Dco-optimize.cpp1013 GaussianEMDEvaluator eval(basis,P); in compute_value()
/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/contrib/
H A Dco-optimize.cpp1009 GaussianEMDEvaluator eval(basis,P); in compute_value()