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/dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/Jastrow/
H A DSplineFunctors.h87 inline real_type evaluate(real_type r, real_type& dudr, real_type& d2udr2, real_type& d3udr3) in evaluate()
90 return OutFunc.splint(r, dudr, d2udr2); in evaluate()
96 …line real_type evaluate(real_type r, real_type& dudr, real_type& d2udr2) { return OutFunc.splint(r… in evaluate()
120 real_type dudr, d2udr2; in df() local
121 OutFunc.splint(r, dudr, d2udr2); in df()
122 return dudr; in df()
263 inline real_type evaluate(real_type r, real_type& dudr, real_type& d2udr2) in evaluate()
265 return OutFunc->splint(r, dudr, d2udr2); in evaluate()
278 real_type dudr, d2udr2; in df() local
279 OutFunc->splint(r, dudr, d2udr2); in df()
[all …]
H A DPadeFunctors.h89 dudr = A * u * u; in evaluate()
97 dudr = A * u * u; in evaluate()
139 real_type dudr, d2udr2; in df() local
141 return dudr; in df()
331 real_type dudr, d2udr2; in df() local
333 return dudr; in df()
574 real_type dudr, d2udr2; in df() local
576 return dudr; in df()
830 dudr = reff_1 * auu; in evaluate()
842 dudr = reff_1 * auu; in evaluate()
[all …]
H A DUserFunctor.h97 inline real_type evaluate(real_type r, real_type& dudr, real_type& d2udr2) const in evaluate()
99 dudr = -A*B*r/((B*r + 1)*(B*r + 1)) + A/(B*r + 1); in evaluate()
108 …inline real_type evaluate(real_type r, real_type& dudr, real_type& d2udr2, real_type& d3udr3) const in evaluate()
110 dudr = -A*B*r/((B*r + 1)*(B*r + 1)) + A/(B*r + 1); in evaluate()
157 real_type dudr, d2udr2; in df() local
158 real_type res = evaluate(r, dudr, d2udr2); in df()
159 return dudr; in df()
H A DDiffOneBodyJastrowOrbital.h216 RealType dudr(rinv * derivs[ip][1]); in evaluateDerivativesWF()
217 (*gradLogPsi[p])[j] -= dudr * dr; in evaluateDerivativesWF()
218 (*lapLogPsi[p])[j] -= derivs[ip][2] + lapfac * dudr; in evaluateDerivativesWF()
H A DShortRangeCuspFunctor.h138 inline real_type evaluate(real_type r, real_type& dudr, real_type& d2udr2) const in evaluate()
143 dudr = 0.0; in evaluate()
181 dudr = A * ex + exoverR0 * sig_sum_1; in evaluate()
192 …inline real_type evaluate(real_type r, real_type& dudr, real_type& d2udr2, real_type& d3udr3) const in evaluate()
H A DBsplineFunctor.h178 inline real_type evaluate(real_type r, real_type& dudr, real_type& d2udr2) in evaluate()
182 dudr = d2udr2 = 0.0; in evaluate()
202 dudr = DeltaRInv * in evaluate()
220 inline real_type evaluate(real_type r, real_type& dudr, real_type& d2udr2, real_type& d3udr3) in evaluate()
224 dudr = d2udr2 = d3udr3 = 0.0; in evaluate()
253 dudr = DeltaRInv * in evaluate()
H A DDiffTwoBodyJastrowOrbital.h273 RealType dudr(rinv * derivs[ip][1]); in evaluateDerivativesWF()
274 RealType lap(derivs[ip][2] + lapfac * dudr); in evaluateDerivativesWF()
276 PosType gr(dudr * dr); in evaluateDerivativesWF()
H A DJ1OrbitalSoA.h131 valT dudr, d2udr2; in evaluateHessian() local
150 func->evaluate(r, dudr, d2udr2); in evaluateHessian()
151 …grad_psi[iel] -= rinv * rinv * outerProduct(dr, dr) * (d2udr2 - dudr * rinv) + ident * dudr * rinv; in evaluateHessian()
H A DJ2OrbitalSoA.h679 valT dudr, d2udr2; in evaluateHessian() local
697 auto uij = F[igt + jg]->evaluate(r, dudr, d2udr2); in evaluateHessian()
699 auto hess = rinv * rinv * outerProduct(dr, dr) * (d2udr2 - dudr * rinv) + ident * dudr * rinv; in evaluateHessian()
/dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/tests/
H A Dtest_user_jastrow.cpp52 RealType dudr; variable
54 RealType val_2 = uf.evaluate(r, dudr, d2udr2);
67 REQUIRE(dudr == Approx(approx_dudr).epsilon(h));
79 REQUIRE(dudr == Approx(dudr_3));
113 RealType dudr_dp = (dudr_h - dudr) / h;
H A Dtest_short_range_cusp_jastrow.cpp82 RealType dudr = 10000000.0; // initialize to a wrong value variable
84 RealType val_2 = f.evaluate(r, dudr, d2udr2);
101 REQUIRE( dudr == Approx(approx_dudr ).epsilon(eps) );
/dports/science/qmcpack/qmcpack-3.11.0/src/QMCTools/ppconvert/src/common/
H A DRadialWF.cc168 dudr(j) = uduVec(j)[1]; in IntegrateInOut()
198 dudr(tindex)/u(tindex); in IntegrateInOut()
204 dudr(i) = factor*uduVec(i)[1]; in IntegrateInOut()
352 dudr(i) *= norm; in Normalize()
381 dudr.Init(grid, normVec); in SetGrid()
413 return (dudr(rend)/u(rend)); in LogDerivative()
422 out.WriteVar ("dudr", dudr.Data()); in Write()
443 in.ReadVar ("dudr", dudr.Data()); in Read()
H A DRadialWF.h37 CubicSplineCommon u, dudr; variable
/dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/Jastrow/codegen/
H A DUserFunctor.h.in60 // const inline real_type evaluate(real_type r, real_type& dudr, real_type& d2udr2) const
63 // inline real_type evaluate(real_type r, real_type& dudr, real_type& d2udr2, real_type& d3udr3) co…
105 real_type dudr, d2udr2; local
106 real_type res = evaluate(r, dudr, d2udr2);
107 return dudr;
/dports/science/madness/madness-ebb3fd7/src/madness/mra/
H A Dtestopdir.cc121 double dudr; in operator ()() local
124 dudr = -1.0/rsq; in operator ()()
127 …dudr = (-.75225277806367504925+(.45135166683820502956+(-.16119702387078751056+0.417918210035375027… in operator ()()
130 dudr = 2*exp(-rsq)/(sqrt(constants::pi)*R) - erf(R)/rsq; in operator ()()
133 return dudr * r[dir] / R; // might need taylor expansion around r=0 in operator ()()
/dports/science/py-gpaw/gpaw-21.6.0/gpaw/atom/
H A Dall_electron.py429 dudr = np.zeros(shape)
432 self.rgd.derivative(u, dudr)
437 dudr = u - self.r * dudr
438 tau += f * np.where(abs(dudr) < 1e-160, 0, dudr)**2
H A Daeatom.py276 dudr = (l + x) * r**(l + x - 1) * ag + r**(l + x) * da / dr
283 return dudr, phi0
324 dudr = (l + x) * r**(l + x - 1) * ag + r**(l + x) * da / dr
326 return dudr
742 dudr = ch.integrate_outwards(u_g, self.rgd, self.vr_sg[0],
745 d1 = np.arctan(dudr / u_g[gcut]) / pi + offset
H A Dgenerator2.py985 dudr = ch.integrate_outwards(u_g, rgd, self.vtr_g, gcut, e)[0]
1000 dudr -= np.dot(dudr_n, d_n)
1002 d1 = np.arctan(dudr / u) / pi + offset
H A Dgenerator.py608 dudr = 0.5 * (u[gld + 1] - u[gld - 1]) / dr[gld]
609 ld = dudr / u[gld] - 1.0 / r[gld]
/dports/science/tinker/tinker/source/
H A Dvolume.f555 real*8 duds(2),dudr(2) local
910 dudr(i) = -r(i) * r_s(i) / ri
918 dudx(i,3,m) = dudr(i) * drdz(i,m)
/dports/science/atompaw/atompaw-4.1.1.0/src/
H A Dxmlinterface.F90895 real(dp),allocatable :: dum(:),dum_aux(:),rad_aux(:),dudr(:),rveff_aux(:) local
1045 allocate(dudr(mesh_data%meshsz(ii)),stat=OK)
1056 dudr(1:mesh_data%meshsz(ii))=logstp0
1071 dudr(1:mesh_size(ii))=logstp0*(radstp0+rad_aux(1:mesh_size(ii)))
1084 WRITE(unit_xml,'(3(1x,es23.16))') (dudr(ir),ir=mesh_start(ii),mesh_size(ii))
1087 deallocate(dudr)
/dports/editors/emacs-devel/emacs-4d1968b/leim/MISC-DIC/
H A Dziranma.cin13025 dudr ����
/dports/editors/emacs/emacs-27.2/leim/MISC-DIC/
H A Dziranma.cin13025 dudr ����
/dports/chinese/scim-tables/scim-tables-0.5.10/tables/zh/
H A DZiranma.txt.in13260 dudr 独断 71
/dports/textproc/scim-table-imengine/scim-tables-0.5.10/tables/zh/
H A DZiranma.txt.in13260 dudr 独断 71

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