/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/ecp/ |
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
|
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(*) 22 rz_b=R_bc*zeta_b(i_b) 26 gam(i) = 1d0/sqrt(zeta_c(i_z+i_c)+zeta_b(i_b)
|
H A D | ecp_skipint.F | 6 & l_b,n_prim_b,n_cont_b,coef_b,zeta_b,R_BC, 44 double precision zeta_b(n_prim_b) 62 b = zeta_b(i_b) 80 ab = zeta_a(i_a)+zeta_b(i_b)
|
H A D | ecp_int2.F | 6 & R_BC,X_BC,Y_BC,Z_BC,l_b,n_prim_b,n_cont_b,coef_b,zeta_b, 97 & zeta_a(n_prim_a),zeta_b(n_prim_b), 217 & l_b,n_prim_b,n_cont_b,coef_b,zeta_b,R_BC, 223 & l_b,n_prim_b,n_cont_b,coef_b,zeta_b,R_BC, 229 & l_b,n_prim_b,n_cont_b,coef_b,zeta_b,R_BC, 234 & l_b,n_prim_b,n_cont_b,coef_b,zeta_b,R_BC, 309 G tmp(i_gam),zeta_c,zeta_b,zeta_a, 322 tmp(i_bet+i) = R_bc*zeta_b(i_b)*tmp(i_gam+i) 324 tmp(i_bi+i) = one/(two*R_bc*zeta_b(i_b)) 328 & -zeta_b(i_b)*R_bc**2 [all …]
|
H A D | ecp_local2.F | 6 & R_BC,X_BC,Y_BC,Z_BC,l_b,n_prim_b,n_cont_b,coef_b,zeta_b, 83 & zeta_a(n_prim_a),zeta_b(n_prim_b), 113 & l_b,n_prim_b,n_cont_b,coef_b,zeta_b,R_BC, 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
|
H A D | ecp_radint0.F | 6 & l_b,n_prim_b,n_cont_b,zeta_b,coeff_b,prim,temp,wrk,radint, argument 53 & coeff_b(n_prim_b,n_cont_b),zeta_b(n_prim_b), local 94 term = one/sqrt(zeta_a(i_a)+zeta_b(i_b)+zeta_c(i_c+ind_c))
|
H A D | ecp_int1.F | 6 & R_BC,X_BC,Y_BC,Z_BC,l_b,n_prim_b,n_cont_b,coef_b,zeta_b, 96 & zeta_a(n_prim_a),zeta_b(n_prim_b), 206 & l_b,n_prim_b,n_cont_b,coef_b,zeta_b,R_BC, 212 & l_b,n_prim_b,n_cont_b,coef_b,zeta_b,R_BC, 218 & l_b,n_prim_b,n_cont_b,coef_b,zeta_b,R_BC, 223 & l_b,n_prim_b,n_cont_b,coef_b,zeta_b,R_BC, 288 tmp(i_gam+i) = one/sqrt(zeta_c(i_z+i_c)+zeta_b(i_b)
|
H A D | ecp_local0.F | 6 & l_b,n_prim_b,n_cont_b,coef_b,zeta_b,n_nb, 72 & zeta_a(n_prim_a),zeta_b(n_prim_b), 129 & l_b,n_prim_b,n_cont_b,zeta_b,coef_b,
|
H A D | ecp_local1.F | 6 & R_BC,X_BC,Y_BC,Z_BC,l_b,n_prim_b,n_cont_b,coef_b,zeta_b, 82 & zeta_a(n_prim_a),zeta_b(n_prim_b), 110 & l_b,n_prim_b,n_cont_b,coef_b,zeta_b,R_BC, 190 tmp(i_gam+i) = one/sqrt(zeta_c(i_c)+zeta_b(i_b)
|
H A D | ecp_int0.F | 6 & l_b,n_prim_b,n_cont_b,coef_b,zeta_b,n_nb, argument 85 & zeta_a(n_prim_a),zeta_b(n_prim_b), local 171 & l_b,n_prim_b,n_cont_b,zeta_b,coef_b,
|
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/ecp/ |
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
|
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(*) 22 rz_b=R_bc*zeta_b(i_b) 26 gam(i) = 1d0/sqrt(zeta_c(i_z+i_c)+zeta_b(i_b)
|
H A D | ecp_skipint.F | 6 & l_b,n_prim_b,n_cont_b,coef_b,zeta_b,R_BC, 44 double precision zeta_b(n_prim_b) local 62 b = zeta_b(i_b) 80 ab = zeta_a(i_a)+zeta_b(i_b)
|
H A D | ecp_int2.F | 6 & R_BC,X_BC,Y_BC,Z_BC,l_b,n_prim_b,n_cont_b,coef_b,zeta_b, argument 97 & zeta_a(n_prim_a),zeta_b(n_prim_b), local 217 & l_b,n_prim_b,n_cont_b,coef_b,zeta_b,R_BC, 223 & l_b,n_prim_b,n_cont_b,coef_b,zeta_b,R_BC, 229 & l_b,n_prim_b,n_cont_b,coef_b,zeta_b,R_BC, 234 & l_b,n_prim_b,n_cont_b,coef_b,zeta_b,R_BC, 309 G tmp(i_gam),zeta_c,zeta_b,zeta_a, 322 tmp(i_bet+i) = R_bc*zeta_b(i_b)*tmp(i_gam+i) 324 tmp(i_bi+i) = one/(two*R_bc*zeta_b(i_b)) 328 & -zeta_b(i_b)*R_bc**2 [all …]
|
H A D | ecp_local2.F | 6 & R_BC,X_BC,Y_BC,Z_BC,l_b,n_prim_b,n_cont_b,coef_b,zeta_b, argument 83 & zeta_a(n_prim_a),zeta_b(n_prim_b), local 113 & l_b,n_prim_b,n_cont_b,coef_b,zeta_b,R_BC, 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
|
H A D | ecp_radint0.F | 6 & l_b,n_prim_b,n_cont_b,zeta_b,coeff_b,prim,temp,wrk,radint, argument 53 & coeff_b(n_prim_b,n_cont_b),zeta_b(n_prim_b), local 94 term = one/sqrt(zeta_a(i_a)+zeta_b(i_b)+zeta_c(i_c+ind_c))
|
H A D | ecp_int1.F | 6 & R_BC,X_BC,Y_BC,Z_BC,l_b,n_prim_b,n_cont_b,coef_b,zeta_b, argument 96 & zeta_a(n_prim_a),zeta_b(n_prim_b), local 206 & l_b,n_prim_b,n_cont_b,coef_b,zeta_b,R_BC, 212 & l_b,n_prim_b,n_cont_b,coef_b,zeta_b,R_BC, 218 & l_b,n_prim_b,n_cont_b,coef_b,zeta_b,R_BC, 223 & l_b,n_prim_b,n_cont_b,coef_b,zeta_b,R_BC, 288 tmp(i_gam+i) = one/sqrt(zeta_c(i_z+i_c)+zeta_b(i_b)
|
H A D | ecp_local0.F | 6 & l_b,n_prim_b,n_cont_b,coef_b,zeta_b,n_nb, argument 72 & zeta_a(n_prim_a),zeta_b(n_prim_b), local 129 & l_b,n_prim_b,n_cont_b,zeta_b,coef_b,
|
H A D | ecp_local1.F | 6 & R_BC,X_BC,Y_BC,Z_BC,l_b,n_prim_b,n_cont_b,coef_b,zeta_b, argument 82 & zeta_a(n_prim_a),zeta_b(n_prim_b), local 110 & l_b,n_prim_b,n_cont_b,coef_b,zeta_b,R_BC, 190 tmp(i_gam+i) = one/sqrt(zeta_c(i_c)+zeta_b(i_b)
|
H A D | ecp_int0.F | 6 & l_b,n_prim_b,n_cont_b,coef_b,zeta_b,n_nb, argument 85 & zeta_a(n_prim_a),zeta_b(n_prim_b), local 171 & l_b,n_prim_b,n_cont_b,zeta_b,coef_b,
|
/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 353 zeta_b = shellB.exp(b); in type2() 356 newGrid.transformRMinMax(p(a, b), (zeta_a * A + zeta_b * B)/p(a, b)); in type2() 365 buildBessel(gridPoints2, gridSize, l2end, Fb, 2.0*zeta_b*B); in type2() 372 Xvals[i] = std::exp(-zeta_a*ria*ria -zeta_b*rib*rib) * Utab2[i]; in type2()
|
/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); 318 double zeta_a, zeta_b, c_a, c_b; 330 zeta_b = shellB.exp(b); 333 newGrid.transformRMinMax(p(a, b), (zeta_a * A + zeta_b * B)/p(a, b)); 342 buildBessel(gridPoints2, gridSize, l2end, Fb, 2.0*zeta_b*B); 349 Xvals[i] = std::exp(-zeta_a*ria*ria -zeta_b*rib*rib) * Utab2[i];
|
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); 355 double zeta_a, zeta_b, c_a, c_b; 367 zeta_b = shellB.exp(b); 370 newGrid.transformRMinMax(p(a, b), (zeta_a * A + zeta_b * B)/p(a, b)); 379 buildBessel(gridPoints2, gridSize, l2end, Fb, 2.0*zeta_b*B); 386 Xvals[i] = std::exp(-zeta_a*ria*ria -zeta_b*rib*rib) * Utab2[i];
|
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/grad/ |
H A D | tduhf.py | 148 zeta_b = (mo_energy[1][:,None] + mo_energy[1]) * .5 150 zeta_b[noccb:,:noccb] = mo_energy[1][:noccb] 152 zeta_b[:noccb,noccb:] = mo_energy[1][noccb:] 164 im0b = reduce(numpy.dot, (mo_coeff[1], im0b+zeta_b*dm1b, mo_coeff[1].T))
|
/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;
|