shellf_t (reference) in projects: dports

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Searched refs:shellf_t (Results 1 – 18 of 18) sorted by relevance

/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/
H A D	obara-saika.h	29 …uble zetaa, const std::vector<shellf_t> & carta, double xb, double yb, double zb, double zetab, co… 38 …uble zetaa, const std::vector<shellf_t> & carta, double xb, double yb, double zb, double zetab, co… 41 …c, double zetab, const std::vector<shellf_t> & carta, const std::vector<shellf_t> & cartc, const s… 44 …uble zetaa, const std::vector<shellf_t> & carta, double xb, double yb, double zb, double zetab, co… 51 …uble zetaa, const std::vector<shellf_t> & carta, double xb, double yb, double zb, double zetab, co… 60 …td::vector<shellf_t> & carta, double xnuc, double ynuc, double znuc, double xb, double yb, double … 69 …td::vector<shellf_t> & carta, double xnuc, double ynuc, double znuc, double xb, double yb, double … 73 …td::vector<shellf_t> & carta, double xnuc, double ynuc, double znuc, double xb, double yb, double …
H A D	eriworker.cpp	169 std::vector<shellf_t> ci=is->get_cart(); in compute_cartesian() 170 std::vector<shellf_t> cj=js->get_cart(); in compute_cartesian() 171 std::vector<shellf_t> ck=ks->get_cart(); in compute_cartesian() 172 std::vector<shellf_t> cl=ls->get_cart(); in compute_cartesian() 242 std::vector<shellf_t> ci=is->get_cart(); in compute_cartesian() 243 std::vector<shellf_t> cj=js->get_cart(); in compute_cartesian() 244 std::vector<shellf_t> ck=ks->get_cart(); in compute_cartesian() 245 std::vector<shellf_t> cl=ls->get_cart(); in compute_cartesian() 431 std::vector<shellf_t> icart=isc.get_cart(); in get_debug() 544 std::vector<shellf_t> jcart=jsc.get_cart(); in get_debug() [all …]
H A D	basis.h	`47 } shellf_t; typedef 325 std::vector<shellf_t> get_cart(size_t ind) const; 535 std::vector<shellf_t> cart; 573 std::vector<shellf_t> get_cart() const;`
H A D	obara-saika.cpp	32 …uble zetaa, const std::vector<shellf_t> & carta, double xb, double yb, double zb, double zetab, co… in overlap_int_os() 109 …uble zetaa, const std::vector<shellf_t> & carta, double xb, double yb, double zb, double zetab, co… in overlap_int_pulay_os() 237 …uble zetaa, const std::vector<shellf_t> & carta, double xb, double yb, double zb, double zetab, co… in kinetic_int_os() 332 …uble zetaa, const std::vector<shellf_t> & carta, double xb, double yb, double zb, double zetab, co… in kinetic_int_pulay_os() 644 …td::vector<shellf_t> & carta, double xnuc, double ynuc, double znuc, double xb, double yb, double … in nuclear_int_os() 1317 …td::vector<shellf_t> & carta, double xnuc, double ynuc, double znuc, double xb, double yb, double … in nuclear_int_pulay_os() 1747 …td::vector<shellf_t> & carta, double xnuc, double ynuc, double znuc, double xb, double yb, double … in nuclear_int_ders_os() 1766 …c, double zetab, const std::vector<shellf_t> & carta, const std::vector<shellf_t> & cartc, const s… in three_overlap_int_os()
H A D	basis.cpp	335 std::vector<shellf_t> GaussianShell::get_cart() const { in get_cart() 1182 std::vector<shellf_t> mom; in moment() 1190 shellf_t tmp; in moment() 1717 std::vector<shellf_t> BasisSet::get_cart(size_t ind) const { in get_cart() 2768 std::vector<shellf_t> icart=is->get_cart(); in three_overlap() 2769 std::vector<shellf_t> jcart=js->get_cart(); in three_overlap() 2770 std::vector<shellf_t> kcart=ks->get_cart(); in three_overlap() 3819 std::vector<shellf_t> shell_cart=shells[ish].get_cart(); in find_identical_shells() 3826 std::vector<shellf_t> cmp_cart=shells[ret[iident][0]].get_cart(); in find_identical_shells()
/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/
H A D	obara-saika.h	29 …uble zetaa, const std::vector<shellf_t> & carta, double xb, double yb, double zb, double zetab, co… 38 …uble zetaa, const std::vector<shellf_t> & carta, double xb, double yb, double zb, double zetab, co… 41 …c, double zetab, const std::vector<shellf_t> & carta, const std::vector<shellf_t> & cartc, const s… 44 …uble zetaa, const std::vector<shellf_t> & carta, double xb, double yb, double zb, double zetab, co… 51 …uble zetaa, const std::vector<shellf_t> & carta, double xb, double yb, double zb, double zetab, co… 60 …td::vector<shellf_t> & carta, double xnuc, double ynuc, double znuc, double xb, double yb, double … 69 …td::vector<shellf_t> & carta, double xnuc, double ynuc, double znuc, double xb, double yb, double … 73 …td::vector<shellf_t> & carta, double xnuc, double ynuc, double znuc, double xb, double yb, double …
H A D	eriworker.cpp	169 std::vector<shellf_t> ci=is->get_cart(); in compute_cartesian() 170 std::vector<shellf_t> cj=js->get_cart(); in compute_cartesian() 171 std::vector<shellf_t> ck=ks->get_cart(); in compute_cartesian() 172 std::vector<shellf_t> cl=ls->get_cart(); in compute_cartesian() 242 std::vector<shellf_t> ci=is->get_cart(); in compute_cartesian() 243 std::vector<shellf_t> cj=js->get_cart(); in compute_cartesian() 244 std::vector<shellf_t> ck=ks->get_cart(); in compute_cartesian() 245 std::vector<shellf_t> cl=ls->get_cart(); in compute_cartesian() 431 std::vector<shellf_t> icart=isc.get_cart(); in get_debug() 544 std::vector<shellf_t> jcart=jsc.get_cart(); in get_debug() [all …]
H A D	basis.h	`47 } shellf_t; typedef 325 std::vector<shellf_t> get_cart(size_t ind) const; 535 std::vector<shellf_t> cart; 573 std::vector<shellf_t> get_cart() const;`
H A D	obara-saika.cpp	32 …uble zetaa, const std::vector<shellf_t> & carta, double xb, double yb, double zb, double zetab, co… in overlap_int_os() 109 …uble zetaa, const std::vector<shellf_t> & carta, double xb, double yb, double zb, double zetab, co… in overlap_int_pulay_os() 237 …uble zetaa, const std::vector<shellf_t> & carta, double xb, double yb, double zb, double zetab, co… in kinetic_int_os() 332 …uble zetaa, const std::vector<shellf_t> & carta, double xb, double yb, double zb, double zetab, co… in kinetic_int_pulay_os() 644 …td::vector<shellf_t> & carta, double xnuc, double ynuc, double znuc, double xb, double yb, double … in nuclear_int_os() 1317 …td::vector<shellf_t> & carta, double xnuc, double ynuc, double znuc, double xb, double yb, double … in nuclear_int_pulay_os() 1747 …td::vector<shellf_t> & carta, double xnuc, double ynuc, double znuc, double xb, double yb, double … in nuclear_int_ders_os() 1766 …c, double zetab, const std::vector<shellf_t> & carta, const std::vector<shellf_t> & cartc, const s… in three_overlap_int_os()
H A D	basis.cpp	335 std::vector<shellf_t> GaussianShell::get_cart() const { in get_cart() 1182 std::vector<shellf_t> mom; in moment() 1190 shellf_t tmp; in moment() 1717 std::vector<shellf_t> BasisSet::get_cart(size_t ind) const { in get_cart() 2768 std::vector<shellf_t> icart=is->get_cart(); in three_overlap() 2769 std::vector<shellf_t> jcart=js->get_cart(); in three_overlap() 2770 std::vector<shellf_t> kcart=ks->get_cart(); in three_overlap() 3819 std::vector<shellf_t> shell_cart=shells[ish].get_cart(); in find_identical_shells() 3826 std::vector<shellf_t> cmp_cart=shells[ret[iident][0]].get_cart(); in find_identical_shells()
/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/test/
H A D	basictests.cpp	`79 std::vector<shellf_t> cartl(((ll+1)(ll+2))/2); in check_sph_orthonorm() 100 std::vector<shellf_t> cartr(((lr+1)(lr+2))/2); in check_sph_orthonorm()`
/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/test/
H A D	basictests.cpp	`79 std::vector<shellf_t> cartl(((ll+1)(ll+2))/2); in check_sph_orthonorm() 100 std::vector<shellf_t> cartr(((lr+1)(lr+2))/2); in check_sph_orthonorm()`
/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/external/
H A D	fchkpt_tools.cpp	`289 std::vector<shellf_t> sh; in eg_indarr() 291 shellf_t hlp; in eg_indarr()`
/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/external/
H A D	fchkpt_tools.cpp	`289 std::vector<shellf_t> sh; in eg_indarr() 291 shellf_t hlp; in eg_indarr()`
/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/xrs/
H A D	bfprod.cpp	`404 std::vector<shellf_t> icart=bas.get_cart(is); in compute_product() 405 std::vector<shellf_t> jcart=bas.get_cart(js); in compute_product()`
/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/xrs/
H A D	bfprod.cpp	`404 std::vector<shellf_t> icart=bas.get_cart(is); in compute_product() 405 std::vector<shellf_t> jcart=bas.get_cart(js); in compute_product()`
/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/emd/
H A D	gto_fourier.cpp	`319 std::vector<shellf_t> cart=bas.get_cart(idents[i][0]); in fourier_expand()`
/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/emd/
H A D	gto_fourier.cpp	`319 std::vector<shellf_t> cart=bas.get_cart(idents[i][0]); in fourier_expand()`