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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/ecp/
H A Decp_int2_k.F4 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
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_skipint.F5 & 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)
H A Decp_int1.F5 & 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
H A Decp_int2.F5 & 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 …]
H A Decp_local2.F5 & 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
H A Decp_local1.F5 & 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
H A Decp_radint0.F5 & 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))
H A Decp_local0.F5 & 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,
H A Decp_int0.F5 & 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,
/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/ecp/
H A Decp_int2_k.F4 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
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_skipint.F5 & 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)
H A Decp_int1.F5 & 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
H A Decp_int2.F5 & 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 …]
H A Decp_local2.F5 & 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
H A Decp_local1.F5 & 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
H A Decp_radint0.F5 & 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))
H A Decp_local0.F5 & 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,
H A Decp_int0.F5 & 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,
/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
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()
/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);
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];
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);
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];
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/grad/
H A Dtduhf.py147 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))
/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;

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