| /dports/science/libvdwxc/libvdwxc-b1e0dd854310410012d05daf4c6661b49f31b2ab/src/ |
| H A D | maintest.c | 16 sigma_g, sigma_g + npts, in calculate()
33 double sigma_g[npts * nspin]; in test() local
49 sigma_g[i] = sigma; in test()
59 sigma_g[i] = x * sigma_g[i - npts]; in test()
90 double tmpsigma = sigma_g[i]; in test()
100 double dsigma = sigma_g[i] * 1e-4; in test()
114 sigma_g[i] -= 2.0 * dsigma; in test()
116 sigma_g[i] += dsigma; in test()
118 sigma_g[i] += 2.0 * dsigma; in test()
120 sigma_g[i] += dsigma; in test()
[all …]
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| H A D | fd_test.c | 89 double sigma_g[Ng]; in test_q0_derivative() local
97 sigma_g[i] = 0.0; in test_q0_derivative()
103 rho_g, sigma_g, q0_g, in test_q0_derivative()
111 sigma_g[0] -= dsigma; in test_q0_derivative()
113 vdwxc_calculate_q0(Ng, Z_ab, q_cut, rho_g, sigma_g, q0_g, dq0_drho_g, dq0_dsigma_g); in test_q0_derivative()
116 sigma_g[0] += 2 * dsigma; in test_q0_derivative()
117 vdwxc_calculate_q0(Ng, Z_ab, q_cut, rho_g, sigma_g, q0_g, dq0_drho_g, dq0_dsigma_g); in test_q0_derivative()
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| H A D | vdw_gga.c | 59 void vdwxc_cx_semilocal_exchange(int Ng, double* rho_g, double* sigma_g, in vdwxc_cx_semilocal_exchange() argument
75 double grad_rho = sqrt(*sigma_g); in vdwxc_cx_semilocal_exchange()
116 sigma_g++; in vdwxc_cx_semilocal_exchange()
123 void vdwxc_add_cx_exchange(vdwxc_data data, double* rho_g, double* sigma_g, in vdwxc_add_cx_exchange() argument
126 vdwxc_cx_semilocal_exchange(data->Ng, rho_g, sigma_g, eps_g, dedn_g, dedsigma_g); in vdwxc_add_cx_exchange()
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| H A D | vdw_fortran.c | 78 void vdwxc_calculate_(vdwxc_data* vdw, double** rho_g, double** sigma_g, in vdwxc_calculate_() argument
81 *energy = vdwxc_calculate(*vdw, *rho_g, *sigma_g, *dedn_g, *dedsigma_g); in vdwxc_calculate_()
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| H A D | vdwxcfort.f90 | 66 subroutine vdwxc_calculate(vdw, rho_g, sigma_g, dedrho_g, dedsigma_g, energy)
69 real(8), intent(inout) :: rho_g(:,:,:), sigma_g(:,:,:) local
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| H A D | vdw_q0.h | 32 double *sigma_g,
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| H A D | vdwxc.h | 64 double *rho_g, double *sigma_g,
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| H A D | vdw_q0.c | 383 double *sigma_g, in vdwxc_calculate_q0_nospin() argument
391 sigma_g[i], in vdwxc_calculate_q0_nospin()
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| /dports/science/libvdwxc/libvdwxc-b1e0dd854310410012d05daf4c6661b49f31b2ab/fortran-test/ |
| H A D | test_fortran.F90 | 54 subroutine vdwxc_calculate(vdw, rho_g, sigma_g, dedrho_g, dedsigma_g, energy)
57 real(8), intent(inout) :: rho_g(:,:,:), sigma_g(:,:,:) local
91 real(8), dimension(2,1,1) :: rho_g, sigma_g, dedrho_g, dedsigma_g local
94 sigma_g(1,1,1) = 3.0
96 sigma_g(2,1,1) = 2.980066577841241404
131 call vdwxc_calculate(vdw, rho_g, sigma_g, dedrho_g, dedsigma_g, energy)
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| /dports/science/py-gpaw/gpaw-21.6.0/c/xc/ |
| H A D | xc_mgga.c | 42 const double* n_g, const double* sigma_g, const double* tau_g, in calc_mgga() argument
64 common->funcinfo->exch(*params, n, sigma_g+g, tau_g+g, in calc_mgga()
70 common->funcinfo->corr(*params, n, sigma_g+g, tau_g+g, in calc_mgga()
87 sigmatmp[0] = sigma_g[g]; in calc_mgga()
88 sigmatmp[1] = sigma_g[g+ng]; in calc_mgga()
89 sigmatmp[2] = sigma_g[g+ng+ng]; in calc_mgga()
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| H A D | xc.c | 30 const double* n_g, const double* sigma_g, const double* tau_g,
97 const double* sigma_g = 0; in XCFunctional_calculate() local
101 sigma_g = DOUBLEP(sigma_array); in XCFunctional_calculate()
113 calc_mgga(&self->mgga, nspin, ng, n_g, sigma_g, tau_g, e_g, v_g, in XCFunctional_calculate()
134 double a2 = sigma_g[g]; in XCFunctional_calculate()
164 sigma0_g = sigma_g; in XCFunctional_calculate()
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| H A D | libvdwxc.c | 104 double* sigma_g = (double*)PyArray_DATA(sigma_obj); in libvdwxc_calculate() local
107 energy = vdwxc_calculate(*vdw, rho_g, sigma_g, dedn_g, dedsigma_g); in libvdwxc_calculate()
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| H A D | libxc.c | 559 PyArrayObject* sigma_g; local
565 &c, &n_g, &sigma_g, &lapl_g, &tau_g, &v_g, &vx_g))
574 PyArray_DATA(sigma_g),
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| /dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/ |
| H A D | addusstress.f90 | 25 REAL(DP) :: sigma_r(3,3), sigma_g(3,3) local
34 sigma_g(:,:) = 0.d0
35 CALL addusstress_g( sigma_g )
40 sigma_g(:,:) = 0.d0
41 CALL addusstress_g( sigma_g )
42 sigmanlc = sigmanlc + sigma_g
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| /dports/science/libvdwxc/libvdwxc-b1e0dd854310410012d05daf4c6661b49f31b2ab/src/testdata/ |
| H A D | helium.py | 9 def calculate_nonlocal(self, n_g, sigma_g, v_g, dedsigma_g): argument
10 energy = VDWDF.calculate_nonlocal(self, n_g, sigma_g, v_g, dedsigma_g)
13 np.savetxt('sigma.txt', sigma_g[0, 0, :])
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| /dports/science/libvdwxc/libvdwxc-b1e0dd854310410012d05daf4c6661b49f31b2ab/pyvdwxc/ |
| H A D | q0test.py | 6 sigma_g = np.zeros((N,)) variable
10 sigma_g[i] = float(data[1])
11 a,b,c = get_q0_on_grid(rho_g, sigma_g)
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| H A D | vdwxc.py | 93 sigma_g, q0_g, dq0_drho_g, argument
96 rho_g, sigma_g, q0_g,
103 def calculate(self, rho_g, sigma_g): argument
113 sigma_g,
152 sigma_g = n_g.copy()
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| /dports/math/adol-c/ADOL-C-2.7.2/ADOL-C/src/drivers/ |
| H A D | psdrivers.c | 105 short *sigma_g /* sigma of g */ in directional_active_gradient() argument
143 fov_pl_forward(tag,1,n,k,x,E,&y,grad,z,gradu,sigma_g); in directional_active_gradient()
148 sum += fabs(sigma_g[i]); in directional_active_gradient()
155 fos_pl_sig_reverse(tag,1,n,s,sigma_g, &by ,g); in directional_active_gradient()
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| /dports/science/dynare/dynare-4.6.4/examples/ |
| H A D | agtrend.mod | 52 parameters mu_g sigma rho_g sigma_g delta phi psi b_star alpha rho_z sigma_z r_star beta;
77 sigma_g = 0.0109;
84 sigma_g = 0.025;
94 sigma_g = 0.0014;
101 sigma_g = 0.0044;
116 log(g) = (1-rho_g)*log(mu_g)+rho_g*log(g(-1))+sigma_g*eps_g; // Trend shock
169 var eps_g; stderr 1/sigma_g/100; // use a 1 percent shock
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| /dports/science/libvdwxc/libvdwxc-b1e0dd854310410012d05daf4c6661b49f31b2ab/pyvdwxc/test/ |
| H A D | test.py | 51 sigma_g = n_g**2
71 energy, dedrho_g, dedsigma_g = vdw.calculate(n_g, sigma_g)
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/xc/ |
| H A D | tb09.py | 106 for n_g, sigma_g, lapl_g, tau_g, v_g in zip(n_sg, sigma_xg[::2],
108 self.tb09(self.c, n_g.ravel(), sigma_g, lapl_g, tau_g, v_g,
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| H A D | mgga.py | 156 for tau_g, n_g, sigma_g in zip(tau_sg, n_sg, sigma_xg[::2]):
157 tauw_g = sigma_g / 8 / n_g
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| H A D | gga.py | 220 for sigma_g, dedsigma_g in zip(sigma_xg, dedsigma_xg):
221 P -= 2 * integrate(sigma_g, dedsigma_g)
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| /dports/math/dune-pdelab/dune-pdelab-20c7085389d3eb4f8ca99e1bc60f7fa6036536c8/dune/pdelab/localoperator/ |
| H A D | twophaseccfv.hh | 397 auto sigma_g = havg(lambda_g_inside*k_abs_inside,lambda_g_outside*k_abs_outside); in alpha_skeleton() local
399 r_s.accumulate(lfsv_s, gas, scale_g * nu_g * sigma_g * w_g * face_volume); in alpha_skeleton()
400 r_n.accumulate(lfsv_n, gas, -scale_g * nu_g * sigma_g * w_g * face_volume); in alpha_skeleton()
467 auto sigma_g = lambda_g_inside*k_abs_inside; in alpha_boundary() local
469 r_s.accumulate(lfsv_s, gas, scale_l * nu_g * sigma_g * w_g * face_volume); in alpha_boundary()
973 auto sigma_g = havg(lambda_g_inside*k_abs_inside,lambda_g_outside*k_abs_outside); in evaluate() local
978 vn[intersection.indexInInside()] = aavg(nu_g_inside,nu_g_outside) * sigma_g * w_g; in evaluate()
1003 auto sigma_g = lambda_g_inside*k_abs_inside; in evaluate() local
1005 vn[intersection.indexInInside()] = nu_g_inside * sigma_g * w_g; in evaluate()
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| /dports/math/adol-c/ADOL-C-2.7.2/ADOL-C/include/adolc/drivers/ |
| H A D | psdrivers.h | 41 short *sigma_g /* sigma of g */
|