/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/gto/ |
H A D | deriv2.c | 72 double e; in GTOshell_eval_grid_cart_deriv2() local 184 int *atm, int natm, int *bas, int nbas, double *env) in GTOval_cart_deriv2() 193 int *atm, int natm, int *bas, int nbas, double *env) in GTOval_sph_deriv2() 202 int *atm, int natm, int *bas, int nbas, double *env) in GTOval_spinor_deriv2() 258 double e; in GTOshell_eval_grid_cart_deriv3() local 411 int *atm, int natm, int *bas, int nbas, double *env) in GTOval_cart_deriv3() 420 int *atm, int natm, int *bas, int nbas, double *env) in GTOval_sph_deriv3() 502 double e; in GTOshell_eval_grid_cart_deriv4() local 727 int *atm, int natm, int *bas, int nbas, double *env) in GTOval_sph_deriv4() 753 double ax, ay, az, tmp, e2a, e, rx, ry, rz; in GTOshell_eval_grid_cart_deriv1() local [all …]
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H A D | deriv1.c | 272 double ax, ay, az, tmp, e2a, e, rx, ry, rz; in GTOshell_eval_grid_ip_cart() local 550 int *atm, int natm, int *bas, int nbas, double *env) in GTOval_cart() 559 int *atm, int natm, int *bas, int nbas, double *env) in GTOval_sph() 568 int *atm, int natm, int *bas, int nbas, double *env) in GTOval_spinor() 579 int *atm, int natm, int *bas, int nbas, double *env) in GTOval_ip_cart() 588 int *atm, int natm, int *bas, int nbas, double *env) in GTOval_ip_sph() 597 int *atm, int natm, int *bas, int nbas, double *env) in GTOval_ip_spinor()
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/gto/autocode/ |
H A D | auto_eval1.c | 16 double e; in shell_eval_GTOval_ig() local 118 int *atm, int natm, int *bas, int nbas, double *env) in GTOval_ig_cart() 127 int *atm, int natm, int *bas, int nbas, double *env) in GTOval_ig_sph() 136 int *atm, int natm, int *bas, int nbas, double *env) in GTOval_ig_spinor() 151 double e; in shell_eval_GTOval_ipig() local 305 int *atm, int natm, int *bas, int nbas, double *env) in GTOval_ipig_cart() 338 double e; in shell_eval_GTOval_sp() local 474 double e; in shell_eval_GTOval_ipsp() local 672 double e; in shell_eval_GTOval_ipipsp() local 1046 double e; in shell_eval_GTOval_iprc() local [all …]
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/dports/science/gabedit/GabeditSrc251_300720/src/Molpro/ |
H A D | MolproLib.c | 57 gchar* bas = g_malloc(30*sizeof(gchar)); in get_basis_list() local 83 { char* e = fgets(t,BSIZE,fin);} /* number of atoms */ in get_basis_list() local
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/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/atom/ |
H A D | main.cpp | 57 std::vector<bf_t> bas; in construct_basis() local 200 } catch (const std::exception &e) { in main() local
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/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/atom/ |
H A D | main.cpp | 57 std::vector<bf_t> bas; in construct_basis() local 208 } catch (const std::exception &e) { in main() local
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/dports/games/easyrpg-player/Player-0.7.0/src/ |
H A D | exe_reader.cpp | 83 auto* e = exfont_data + len; in exe_reader_perform_exfont_save() local 124 static uint32_t exe_reader_roffset(uint32_t bas, uint32_t ofs) { in exe_reader_roffset()
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/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/ |
H A D | cube.cpp | 39 void density_cube(const BasisSet & bas, const arma::mat & P, const std::vector<double> & x_arr, con… in density_cube() 174 void densitydiff_cube(const BasisSet & bas, const arma::mat & P, const BasisSet & basref, const arm… in densitydiff_cube() 313 void potential_cube(const BasisSet & bas, const arma::mat & P, const std::vector<double> & x_arr, c… in potential_cube() 436 void elf_cube(const BasisSet & bas, const arma::mat & P, const std::vector<double> & x_arr, const s… in elf_cube() 559 void orbital_cube(const BasisSet & bas, const arma::mat & C, const std::vector<double> & x_arr, con… in orbital_cube() 1137 } catch (const std::exception &e) { in main() local
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/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/ |
H A D | cube.cpp | 39 void density_cube(const BasisSet & bas, const arma::mat & P, const std::vector<double> & x_arr, con… in density_cube() 174 void densitydiff_cube(const BasisSet & bas, const arma::mat & P, const BasisSet & basref, const arm… in densitydiff_cube() 313 void potential_cube(const BasisSet & bas, const arma::mat & P, const std::vector<double> & x_arr, c… in potential_cube() 436 void elf_cube(const BasisSet & bas, const arma::mat & P, const std::vector<double> & x_arr, const s… in elf_cube() 559 void orbital_cube(const BasisSet & bas, const arma::mat & C, const std::vector<double> & x_arr, con… in orbital_cube() 1137 } catch (const std::exception &e) { in main() local
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/dports/archivers/deutex/deutex-5.2.2/src/ |
H A D | listdir.c | 469 const struct WADDIR *e = pwad.dir + pnm; in XTRstructureTest() local 483 const struct WADDIR *e = pwad.dir + pnm; in XTRstructureTest() local 504 const struct WADDIR *e = pwad.dir + pnm; in XTRstructureTest() local 513 const struct WADDIR *e = iwad.dir + pnm; in XTRstructureTest() local 523 const struct WADDIR *e = pwad.dir + pnm; in XTRstructureTest() local 532 const struct WADDIR *e = iwad.dir + pnm; in XTRstructureTest() local 639 int16_t p, bas, tst, ofsx, ofsy; in XTRcompakWAD() local
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/dports/science/gabedit/GabeditSrc251_300720/src/Display/ |
H A D | OrbitalsMolpro.c | 94 void PrintMolproOneBasis(OneBasis bas) in PrintMolproOneBasis() 326 OneBasis bas; in get_one_basis_from_strbasis() local 592 { char* e = fgets(t,taille,fd);} in read_basis_from_a_molpro_output_file() local 606 { char* e = fgets(t,taille,fd);} in read_basis_from_a_molpro_output_file() local 607 { char* e = fgets(t,taille,fd);} in read_basis_from_a_molpro_output_file() local 608 { char* e = fgets(t,taille,fd);} in read_basis_from_a_molpro_output_file() local 613 { char* e = fgets(t,taille,fd);} in read_basis_from_a_molpro_output_file() local 882 { char* e = fgets(t,taille,fd);} in read_orbitals_from_a_molpro_output_file() local 907 { char* e = fgets(t,taille,fd);} in read_orbitals_from_a_molpro_output_file() local 914 { char* e = fgets(t,taille,fd);} in read_orbitals_from_a_molpro_output_file() local [all …]
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/dports/shells/ksh93-devel/ast-cc1bca27/src/cmd/nmake/ |
H A D | convert.c | 81 char* bas; in expandops() local 96 int e; in expandops() local
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/dports/shells/ksh93/ast-93u/src/cmd/nmake/ |
H A D | convert.c | 81 char* bas; in expandops() local 96 int e; in expandops() local
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/dports/shells/ast-ksh/ast-ksh93v/src/cmd/nmake/ |
H A D | convert.c | 81 char* bas; in expandops() local 96 int e; in expandops() local
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/dports/math/octave/octave-6.4.0/libinterp/octave-value/ |
H A D | ov-range.cc | 154 catch (octave::index_exception& e) in do_index_op() local 577 double bas = r.base (); in save_binary() local 597 double bas, lim, inc; in load_binary() local
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/dports/science/qwalk/mainline-1.0.1-300-g1b7e381/src/orbitals/ |
H A D | MO_matrix_blas.cpp | 195 for(int bas=0; bas < totbasis; bas++) { in buildLists() local 240 int e, int listnum, Array2 <doublevar> & newvals) { in updateVal() 319 int e, in updateLap()
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H A D | MO_matrix_cutoff.h | 133 int e, in getBasisVal() 380 for(int bas=0; bas < nbasis(mo); bas++) in buildLists() local 438 Sample_point * sample, int e, int listnum, Array2 <T> & newvals) { in updateVal() 505 int e, int listnum, Array2 <T> & newvals) { in updateLap() 599 int e, in updateHessian()
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/dports/math/p5-Math-Pari/pari-2.3.5/src/headers/ |
H A D | parinf.h | 20 GEN bas; /* Z-basis of O_K (t_VEC of t_POL) */ member 115 GEN P, e; /* finit part of conductor = prod P^e */ member
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/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/basistool/ |
H A D | main.cpp | 56 BasisSetLibrary bas; in main_guarded() local 606 } catch (const std::exception &e) { in main() local
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/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/basistool/ |
H A D | main.cpp | 56 BasisSetLibrary bas; in main_guarded() local 606 } catch (const std::exception &e) { in main() local
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/dports/math/p5-Math-Pari/pari-2.3.5/src/basemath/ |
H A D | base1.c | 363 roots_to_ZX(GEN z, long *e) in roots_to_ZX() 421 long i,j,k,n,f,l,l2,e,e1,pr,ind; in polgalois() local 953 get_bas_den(GEN bas) in get_bas_den() 982 GEN z, d, bas, den, mul = cgetg(n*n+1,t_MAT); in get_mul_table() local 1433 get_nfindex(GEN bas) in get_nfindex() 1445 GEN bas, dK, dx, index; in nfbasic_init() local 1755 long e; in get_pol() local 1796 long i, e; in set_mulid() local 1865 GEN x = cgetg(N+1, t_COL), e, B; in chk_gen_init() local 2009 long prec, e, n = degpol(T->x); in _polredabs() local [all …]
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/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/external/ |
H A D | fchkpt_tools.cpp | 594 std::vector<double> e=stor.get_double_vec(name); in form_orbital_E() local 640 BasisSet bas; in form_basis() local
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/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/external/ |
H A D | fchkpt_tools.cpp | 594 std::vector<double> e=stor.get_double_vec(name); in form_orbital_E() local 640 BasisSet bas; in form_basis() local
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/dports/security/p5-Net-SAML/zxid-1.42/ |
H A D | zx.h | 94 const char* bas; /* base is C# keyword :-( */ member 195 #define ZX_ELEM_S(e) ((struct zx_elem_s*)(e)) argument 196 #define ZX_SIMPLE_ELEM_CHK(e) ((e) && ZX_ELEM_S(e)->kids && ZX_ELEM_S(e)->kids->g.tok == ZX_TOK_DAT… argument 197 #define ZX_CONTENT_EQ_CONST(e, c) ((e) && ZX_ELEM_S(e)->kids && ZX_ELEM_S(e)->kids->g.tok == ZX_TOK… argument 198 #define ZX_GET_CONTENT(e) ((e) && ZX_ELEM_S(e)->kids && ZX_ELEM_S(e)->kids->g.tok == ZX_TOK_DATA ? … argument 199 #define ZX_GET_CONTENT_LEN(e) ((e) && ZX_ELEM_S(e)->kids && ZX_ELEM_S(e)->kids->g.tok == ZX_TOK_DAT… argument 200 #define ZX_GET_CONTENT_S(e) ((e) && ZX_ELEM_S(e)->kids && ZX_ELEM_S(e)->kids->g.tok == ZX_TOK_DATA … argument
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/dports/math/pari/pari-2.13.3/src/basemath/ |
H A D | base1.c | 952 long e = pr_get_e(pr); in idealramgroupswild() local 1023 long i, j, e, n, maxm, p; in idealramgroups_aut() local 1390 GEN t, bas = gel(basden,1), den = gel(basden,2); in get_Tr() local 1413 get_bas_den(GEN bas) in get_bas_den() 1502 GEN bas = gel(F->basden,1), den = gel(F->basden,2), ro = F->ro; in make_M() local 1604 get_nfindex(GEN bas) in get_nfindex() 2173 long e; in get_pol() local 2287 long e, prec, n = degpol(S->T); in polred_init() local 2559 long i, e; in set_mulid() local 2618 GEN u = d->u, e = M; in chk_gen_init() local [all …]
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