/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/ecp/ |
H A D | ecp_int2_k.F | 4 G gam,zeta_c,zeta_b,zeta_a, 11 double precision gam(*),zeta_c(*),zeta_b(*),zeta_a(*) 27 & +zeta_a(i_a)) 29 alp(i) = R_ac*zeta_a(i_a)*gam(i) 31 ai(i) = 1d0/(2d0*R_ac*zeta_a(i_a)) 34 & -zeta_a(i_a)*R_ac**2
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H A D | ecp_local2_k.F | 2 A ab,xpc,ypc,zpc,zeta_a,zeta_b,zeta_c, 10 Z zeta_a(*),zeta_b(*),zeta_c(*), 23 ab_in = zeta_b(i_b)+zeta_a(i_a) 25 xpc(i) = (X_AC*zeta_a(i_a)+X_BC*zeta_b(i_b))/ab_in 26 ypc(i) = (Y_AC*zeta_a(i_a)+Y_BC*zeta_b(i_b))/ab_in 27 zpc(i) = (Z_AC*zeta_a(i_a)+Z_BC*zeta_b(i_b))/ab_in 30 prod(i) = Rsq*zeta_b(i_b)*zeta_a(i_a)/ab_in
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H A D | ecp_skipint.F | 5 & l_a,n_prim_a,n_cont_a,coef_a,zeta_a,R_AC, 43 double precision zeta_a(n_prim_a) local 71 a = zeta_a(i_a) 80 ab = zeta_a(i_a)+zeta_b(i_b)
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H A D | ecp_int1.F | 5 & R_AC,X_AC,Y_AC,Z_AC,l_a,n_prim_a,n_cont_a,coef_a,zeta_a, argument 96 & zeta_a(n_prim_a),zeta_b(n_prim_b), local 205 & l_a,n_prim_a,n_cont_a,coef_a,zeta_a,R_AC, 211 & l_a,n_prim_a,n_cont_a,coef_a,zeta_a,R_AC, 217 & l_a,n_prim_a,n_cont_a,coef_a,zeta_a,R_AC, 222 & l_a,n_prim_a,n_cont_a,coef_a,zeta_a,R_AC, 289 & +zeta_a(i_a)) 290 tmp(i_alp+i) = R_ac*zeta_a(i_a)*tmp(i_gam+i) 291 tmp(i_ai+i) = one/(two*R_ac*zeta_a(i_a)) 292 log_prefactor = tmp(i_alp+i)**2-zeta_a(i_a)*R_ac**2
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H A D | ecp_int2.F | 5 & R_AC,X_AC,Y_AC,Z_AC,l_a,n_prim_a,n_cont_a,coef_a,zeta_a, argument 97 & zeta_a(n_prim_a),zeta_b(n_prim_b), local 216 & l_a,n_prim_a,n_cont_a,coef_a,zeta_a,R_AC, 222 & l_a,n_prim_a,n_cont_a,coef_a,zeta_a,R_AC, 228 & l_a,n_prim_a,n_cont_a,coef_a,zeta_a,R_AC, 233 & l_a,n_prim_a,n_cont_a,coef_a,zeta_a,R_AC, 309 G tmp(i_gam),zeta_c,zeta_b,zeta_a, 321 & +zeta_a(i_a)) 323 tmp(i_alp+i) = R_ac*zeta_a(i_a)*tmp(i_gam+i) 325 tmp(i_ai+i) = one/(two*R_ac*zeta_a(i_a)) [all …]
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H A D | ecp_local2.F | 5 & R_AC,X_AC,Y_AC,Z_AC,l_a,n_prim_a,n_cont_a,coef_a,zeta_a, argument 83 & zeta_a(n_prim_a),zeta_b(n_prim_b), local 112 & l_a,n_prim_a,n_cont_a,coef_a,zeta_a,R_AC, 207 Z zeta_a,zeta_b,zeta_c, 222 ab = zeta_b(i_b)+zeta_a(i_a) 224 tmp(i_xpc+i) = (X_AC*zeta_a(i_a)+X_BC*zeta_b(i_b))/ab 225 tmp(i_ypc+i) = (Y_AC*zeta_a(i_a)+Y_BC*zeta_b(i_b))/ab 226 tmp(i_zpc+i) = (Z_AC*zeta_a(i_a)+Z_BC*zeta_b(i_b))/ab 229 tmp(i_prod+i) = Rsq*zeta_b(i_b)*zeta_a(i_a)/ab
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H A D | ecp_local1.F | 5 & R_AC,X_AC,Y_AC,Z_AC,l_a,n_prim_a,n_cont_a,coef_a,zeta_a, argument 82 & zeta_a(n_prim_a),zeta_b(n_prim_b), local 109 & l_a,n_prim_a,n_cont_a,coef_a,zeta_a,R_AC, 191 & +zeta_a(i_a)) 192 tmp(i_alp+i) = R_ac*zeta_a(i_a)*tmp(i_gam+i) 193 tmp(i_ai+i) = one/(two*R_ac*zeta_a(i_a)) 194 log_prefactor = tmp(i_alp+i)**2-zeta_a(i_a)*R_ac**2
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H A D | ecp_radint0.F | 5 & zeta_c,coeff_c,l_a,n_prim_a,n_cont_a,zeta_a,coeff_a, argument 52 & coeff_a(n_prim_a,n_cont_a),zeta_a(n_prim_a), local 94 term = one/sqrt(zeta_a(i_a)+zeta_b(i_b)+zeta_c(i_c+ind_c))
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H A D | ecp_local0.F | 5 & l_a,n_prim_a,n_cont_a,coef_a,zeta_a,n_na, argument 72 & zeta_a(n_prim_a),zeta_b(n_prim_b), local 128 & l_a,n_prim_a,n_cont_a,zeta_a,coef_a,
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H A D | ecp_int0.F | 5 & l_a,n_prim_a,n_cont_a,coef_a,zeta_a,n_na, argument 85 & zeta_a(n_prim_a),zeta_b(n_prim_b), local 170 & l_a,n_prim_a,n_cont_a,zeta_a,coef_a,
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/ecp/ |
H A D | ecp_int2_k.F | 4 G gam,zeta_c,zeta_b,zeta_a, 11 double precision gam(*),zeta_c(*),zeta_b(*),zeta_a(*) 27 & +zeta_a(i_a)) 29 alp(i) = R_ac*zeta_a(i_a)*gam(i) 31 ai(i) = 1d0/(2d0*R_ac*zeta_a(i_a)) 34 & -zeta_a(i_a)*R_ac**2
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H A D | ecp_local2_k.F | 2 A ab,xpc,ypc,zpc,zeta_a,zeta_b,zeta_c, 10 Z zeta_a(*),zeta_b(*),zeta_c(*), 23 ab_in = zeta_b(i_b)+zeta_a(i_a) 25 xpc(i) = (X_AC*zeta_a(i_a)+X_BC*zeta_b(i_b))/ab_in 26 ypc(i) = (Y_AC*zeta_a(i_a)+Y_BC*zeta_b(i_b))/ab_in 27 zpc(i) = (Z_AC*zeta_a(i_a)+Z_BC*zeta_b(i_b))/ab_in 30 prod(i) = Rsq*zeta_b(i_b)*zeta_a(i_a)/ab_in
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H A D | ecp_skipint.F | 5 & l_a,n_prim_a,n_cont_a,coef_a,zeta_a,R_AC, 43 double precision zeta_a(n_prim_a) 71 a = zeta_a(i_a) 80 ab = zeta_a(i_a)+zeta_b(i_b)
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H A D | ecp_int1.F | 5 & R_AC,X_AC,Y_AC,Z_AC,l_a,n_prim_a,n_cont_a,coef_a,zeta_a, 96 & zeta_a(n_prim_a),zeta_b(n_prim_b), 205 & l_a,n_prim_a,n_cont_a,coef_a,zeta_a,R_AC, 211 & l_a,n_prim_a,n_cont_a,coef_a,zeta_a,R_AC, 217 & l_a,n_prim_a,n_cont_a,coef_a,zeta_a,R_AC, 222 & l_a,n_prim_a,n_cont_a,coef_a,zeta_a,R_AC, 289 & +zeta_a(i_a)) 290 tmp(i_alp+i) = R_ac*zeta_a(i_a)*tmp(i_gam+i) 291 tmp(i_ai+i) = one/(two*R_ac*zeta_a(i_a)) 292 log_prefactor = tmp(i_alp+i)**2-zeta_a(i_a)*R_ac**2
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H A D | ecp_int2.F | 5 & R_AC,X_AC,Y_AC,Z_AC,l_a,n_prim_a,n_cont_a,coef_a,zeta_a, 97 & zeta_a(n_prim_a),zeta_b(n_prim_b), 216 & l_a,n_prim_a,n_cont_a,coef_a,zeta_a,R_AC, 222 & l_a,n_prim_a,n_cont_a,coef_a,zeta_a,R_AC, 228 & l_a,n_prim_a,n_cont_a,coef_a,zeta_a,R_AC, 233 & l_a,n_prim_a,n_cont_a,coef_a,zeta_a,R_AC, 309 G tmp(i_gam),zeta_c,zeta_b,zeta_a, 321 & +zeta_a(i_a)) 323 tmp(i_alp+i) = R_ac*zeta_a(i_a)*tmp(i_gam+i) 325 tmp(i_ai+i) = one/(two*R_ac*zeta_a(i_a)) [all …]
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H A D | ecp_local2.F | 5 & R_AC,X_AC,Y_AC,Z_AC,l_a,n_prim_a,n_cont_a,coef_a,zeta_a, 83 & zeta_a(n_prim_a),zeta_b(n_prim_b), 112 & l_a,n_prim_a,n_cont_a,coef_a,zeta_a,R_AC, 207 Z zeta_a,zeta_b,zeta_c, 222 ab = zeta_b(i_b)+zeta_a(i_a) 224 tmp(i_xpc+i) = (X_AC*zeta_a(i_a)+X_BC*zeta_b(i_b))/ab 225 tmp(i_ypc+i) = (Y_AC*zeta_a(i_a)+Y_BC*zeta_b(i_b))/ab 226 tmp(i_zpc+i) = (Z_AC*zeta_a(i_a)+Z_BC*zeta_b(i_b))/ab 229 tmp(i_prod+i) = Rsq*zeta_b(i_b)*zeta_a(i_a)/ab
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H A D | ecp_local1.F | 5 & R_AC,X_AC,Y_AC,Z_AC,l_a,n_prim_a,n_cont_a,coef_a,zeta_a, 82 & zeta_a(n_prim_a),zeta_b(n_prim_b), 109 & l_a,n_prim_a,n_cont_a,coef_a,zeta_a,R_AC, 191 & +zeta_a(i_a)) 192 tmp(i_alp+i) = R_ac*zeta_a(i_a)*tmp(i_gam+i) 193 tmp(i_ai+i) = one/(two*R_ac*zeta_a(i_a)) 194 log_prefactor = tmp(i_alp+i)**2-zeta_a(i_a)*R_ac**2
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H A D | ecp_radint0.F | 5 & zeta_c,coeff_c,l_a,n_prim_a,n_cont_a,zeta_a,coeff_a, argument 52 & coeff_a(n_prim_a,n_cont_a),zeta_a(n_prim_a), local 94 term = one/sqrt(zeta_a(i_a)+zeta_b(i_b)+zeta_c(i_c+ind_c))
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H A D | ecp_local0.F | 5 & l_a,n_prim_a,n_cont_a,coef_a,zeta_a,n_na, 72 & zeta_a(n_prim_a),zeta_b(n_prim_b), 128 & l_a,n_prim_a,n_cont_a,zeta_a,coef_a,
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H A D | ecp_int0.F | 5 & l_a,n_prim_a,n_cont_a,coef_a,zeta_a,n_na, argument 85 & zeta_a(n_prim_a),zeta_b(n_prim_b), local 170 & l_a,n_prim_a,n_cont_a,zeta_a,coef_a,
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/dports/science/libecpint/libecpint-1.0.7/src/lib/ |
H A D | radial_quad.cpp | 62 …const double Na, const double Nb, const double zeta_a, const double zeta_b, const double R2) const… in calcKij() argument 63 double muij = zeta_a * zeta_b / (zeta_a + zeta_b); in calcKij() 341 double zeta_a, zeta_b, c_a, c_b; in type2() local 349 zeta_a = shellA.exp(a); in type2() 356 newGrid.transformRMinMax(p(a, b), (zeta_a * A + zeta_b * B)/p(a, b)); in type2() 364 buildBessel(gridPoints2, gridSize, l1end, Fa, 2.0*zeta_a*A); in type2() 372 Xvals[i] = std::exp(-zeta_a*ria*ria -zeta_b*rib*rib) * Utab2[i]; in type2()
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/dports/science/libecpint/libecpint-1.0.7/doc/sphinx/source/api/ |
H A D | program_listing_file__Users_robertshaw_devfiles_libecpint_new_src_lib_radial_quad.cpp.rst | 73 …double RadialIntegral::calcKij(double Na, double Nb, double zeta_a, double zeta_b, double R2) cons… 74 double muij = zeta_a * zeta_b / (zeta_a + zeta_b); 223 // F_a(lam, r) = sum_{i in a} d_i K_{lam}(2 zeta_a A r)*std::exp(-zeta_a(r - A)^2) 318 double zeta_a, zeta_b, c_a, c_b; 326 zeta_a = shellA.exp(a); 333 newGrid.transformRMinMax(p(a, b), (zeta_a * A + zeta_b * B)/p(a, b)); 341 buildBessel(gridPoints2, gridSize, l1end, Fa, 2.0*zeta_a*A); 349 Xvals[i] = std::exp(-zeta_a*ria*ria -zeta_b*rib*rib) * Utab2[i];
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H A D | program_listing_file__Users_robertshaw_devfiles_libecpint_src_lib_radial_quad.cpp.rst | 75 …const double Na, const double Nb, const double zeta_a, const double zeta_b, const double R2) const… 76 double muij = zeta_a * zeta_b / (zeta_a + zeta_b); 247 // F_a(lam, r) = sum_{i in a} d_i K_{lam}(2 zeta_a A r)*std::exp(-zeta_a(r - A)^2) 355 double zeta_a, zeta_b, c_a, c_b; 363 zeta_a = shellA.exp(a); 370 newGrid.transformRMinMax(p(a, b), (zeta_a * A + zeta_b * B)/p(a, b)); 378 buildBessel(gridPoints2, gridSize, l1end, Fa, 2.0*zeta_a*A); 386 Xvals[i] = std::exp(-zeta_a*ria*ria -zeta_b*rib*rib) * Utab2[i];
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/grad/ |
H A D | tduhf.py | 147 zeta_a = (mo_energy[0][:,None] + mo_energy[0]) * .5 149 zeta_a[nocca:,:nocca] = mo_energy[0][:nocca] 151 zeta_a[:nocca,nocca:] = mo_energy[0][nocca:] 163 im0a = reduce(numpy.dot, (mo_coeff[0], im0a+zeta_a*dm1a, mo_coeff[0].T))
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/dports/science/libecpint/libecpint-1.0.7/include/libecpint/ |
H A D | radial.hpp | 74 double calcKij(double Na, double Nb, double zeta_a, double zeta_b, double R2) const;
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