Home
last modified time | relevance | path

Searched refs:zeta_b (Results 1 – 25 of 33) sorted by relevance

12

/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/ecp/
H A Decp_local2_k.F2 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 Decp_int2_k.F4 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 Decp_skipint.F6 & 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 Decp_int2.F6 & 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 Decp_local2.F6 & 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 Decp_radint0.F6 & 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 Decp_int1.F6 & 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 Decp_local0.F6 & 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 Decp_local1.F6 & 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 Decp_int0.F6 & 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 Decp_local2_k.F2 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 Decp_int2_k.F4 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 Decp_skipint.F6 & 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 Decp_int2.F6 & 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 Decp_local2.F6 & 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 Decp_radint0.F6 & 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 Decp_int1.F6 & 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 Decp_local0.F6 & 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 Decp_local1.F6 & 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 Decp_int0.F6 & 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 Dradial_quad.cpp62 …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 Dprogram_listing_file__Users_robertshaw_devfiles_libecpint_new_src_lib_radial_quad.cpp.rst73 …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 Dprogram_listing_file__Users_robertshaw_devfiles_libecpint_src_lib_radial_quad.cpp.rst75 …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 Dtduhf.py148 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 Dradial.hpp74 double calcKij(double Na, double Nb, double zeta_a, double zeta_b, double R2) const;

12