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Searched +defs:bas +defs:e (Results 1 – 25 of 121) sorted by relevance

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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/gto/
H A Dderiv2.c72 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
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H A Dderiv1.c272 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()
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/gto/autocode/
H A Dauto_eval1.c16 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
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/dports/science/gabedit/GabeditSrc251_300720/src/Molpro/
H A DMolproLib.c57 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
/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/atom/
H A Dmain.cpp57 std::vector<bf_t> bas; in construct_basis() local
200 } catch (const std::exception &e) { in main() local
/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/atom/
H A Dmain.cpp57 std::vector<bf_t> bas; in construct_basis() local
208 } catch (const std::exception &e) { in main() local
/dports/games/easyrpg-player/Player-0.7.0/src/
H A Dexe_reader.cpp83 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()
/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/
H A Dcube.cpp39 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
/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/
H A Dcube.cpp39 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
/dports/archivers/deutex/deutex-5.2.2/src/
H A Dlistdir.c469 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
/dports/science/gabedit/GabeditSrc251_300720/src/Display/
H A DOrbitalsMolpro.c94 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
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/dports/shells/ksh93-devel/ast-cc1bca27/src/cmd/nmake/
H A Dconvert.c81 char* bas; in expandops() local
96 int e; in expandops() local
/dports/shells/ksh93/ast-93u/src/cmd/nmake/
H A Dconvert.c81 char* bas; in expandops() local
96 int e; in expandops() local
/dports/shells/ast-ksh/ast-ksh93v/src/cmd/nmake/
H A Dconvert.c81 char* bas; in expandops() local
96 int e; in expandops() local
/dports/math/octave/octave-6.4.0/libinterp/octave-value/
H A Dov-range.cc154 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
/dports/science/qwalk/mainline-1.0.1-300-g1b7e381/src/orbitals/
H A DMO_matrix_blas.cpp195 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()
H A DMO_matrix_cutoff.h133 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()
/dports/math/p5-Math-Pari/pari-2.3.5/src/headers/
H A Dparinf.h20 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
/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/basistool/
H A Dmain.cpp56 BasisSetLibrary bas; in main_guarded() local
606 } catch (const std::exception &e) { in main() local
/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/basistool/
H A Dmain.cpp56 BasisSetLibrary bas; in main_guarded() local
606 } catch (const std::exception &e) { in main() local
/dports/math/p5-Math-Pari/pari-2.3.5/src/basemath/
H A Dbase1.c363 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
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/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/external/
H A Dfchkpt_tools.cpp594 std::vector<double> e=stor.get_double_vec(name); in form_orbital_E() local
640 BasisSet bas; in form_basis() local
/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/external/
H A Dfchkpt_tools.cpp594 std::vector<double> e=stor.get_double_vec(name); in form_orbital_E() local
640 BasisSet bas; in form_basis() local
/dports/security/p5-Net-SAML/zxid-1.42/
H A Dzx.h94 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
/dports/math/pari/pari-2.13.3/src/basemath/
H A Dbase1.c952 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
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