/dports/science/libxc/libxc-5.0.0/src/ |
H A D | mgga.c | 76 assert(v2lapltau != NULL); in xc_mgga() 90 libxc_memset(v2lapltau, 0, dim->v2lapltau *np*sizeof(double)); in xc_mgga() 268 double *v2lapltau, double *v2tau2) { in xc_mgga_exc_vxc_fxc() argument 271 v2sigmalapl, v2sigmatau, v2lapl2, v2lapltau, v2tau2, in xc_mgga_exc_vxc_fxc() 286 double *v2lapltau, double *v2tau2) { in xc_mgga_vxc_fxc() argument 289 v2sigmalapl, v2sigmatau, v2lapl2, v2lapltau, v2tau2, in xc_mgga_vxc_fxc() 304 double *v2lapltau, double *v2tau2, in xc_mgga_exc_vxc_fxc_kxc() argument 313 v2sigmalapl, v2sigmatau, v2lapl2, v2lapltau, v2tau2, in xc_mgga_exc_vxc_fxc_kxc() 339 v2sigmalapl, v2sigmatau, v2lapl2, v2lapltau, v2tau2, in xc_mgga_vxc_fxc_kxc() 373 double *v2lapltau, double *v2tau2) in xc_mgga_fxc() argument [all …]
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H A D | libxc_master.F90 | 611 v2lapl2, v2lapltau, v2tau2, & 664 v2lapl2, v2lapltau, v2tau2) bind(c) 676 v2lapl2, v2lapltau, v2tau2, & 705 v2lapl2, v2lapltau, v2tau2) bind(c) 738 v2lapl2, v2lapltau, v2tau2) bind(c) 1385 v2lapl2, v2lapltau, v2tau2) argument 1395 v2lapl2, v2lapltau, v2tau2) 1438 v2lapl2, v2lapltau, v2tau2) argument 1448 v2lapl2, v2lapltau, v2tau2) 1481 v2lapl2, v2lapltau, v2tau2) argument [all …]
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H A D | xc.h | 97 P_ v2sigmalapl, P_ v2sigmatau, P_ v2lapl2, P_ v2lapltau, P_ v2tau2, \ 284 double *v2lapltau, double *v2tau2); 294 double *v2lapltau, double *v2tau2); 303 double *v2lapltau, double *v2tau2); 315 double *v2lapltau, double *v2tau2, 332 double *v2lapltau, double *v2tau2,
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H A D | xc-threshold.c | 49 double v2lapltau[3]; /* */ member 81 xc_values->v2lapltau[i] = 0; in init_values() 272 printf(" % 11.2e", values->v2lapltau[0]); in print_values() 273 if (func->nspin == 2) printf(" % 11.2e % 11.2e", values->v2lapltau[1], values->v2lapltau[2]); in print_values() 380 pv2lapltau = values.v2lapltau; in main()
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H A D | util.c | 270 dim->v2rholapl = dim->v2rhotau = dim->v2lapltau = 1; in internal_counters_set_mgga() 294 dim->v2lapltau = 2*2; in internal_counters_set_mgga() 541 *v2lapltau += pos*dim->v2lapltau + offset; in internal_counters_mgga_random() 635 *v2lapltau += dim->v2lapltau + offset; in internal_counters_mgga_next() 729 *v2lapltau -= dim->v2lapltau + offset; in internal_counters_mgga_prev()
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H A D | mix_func.c | 204 v2lapltau_ = (double *) libxc_malloc(sizeof(double)*np*dim->v2lapltau); in xc_mix_func() 350 sum_var(v2lapltau); in xc_mix_func()
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/dports/science/libxc/libxc-5.0.0/testsuite/ |
H A D | xc-regression.c | 46 double *v2lapltau; member 68 data->v2lapltau = NULL; in allocate_memory() 97 data->v2lapltau = (double*) libxc_calloc(data->n, sizeof(double)); in allocate_memory() 133 data->v2lapltau = (double*) libxc_calloc(4*data->n, sizeof(double)); in allocate_memory() 173 FREE_NULL(val->v2lapltau); in free_memory() 187 FREE_NULL(val->v2lapltau); in drop_laplacian() 404 …d.v2rholapl, d.v2rhotau, d.v2sigma2, d.v2sigmalapl, d.v2sigmatau, d.v2lapl2, d.v2lapltau, d.v2tau2, in main() 543 plapl3(out, d.v2lapltau, 3*i); in main() 560 plapl1(out, d.v2lapltau, i); in main()
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H A D | xc-get_data.c | 50 double v2lapltau[3]; /* */ member 90 xc_values->v2lapltau[i] = 0; in init_values() 225 pv2lapltau = xc.v2lapltau; in main()
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/dft/ |
H A D | libxc_itrf.c | 97 double *v2lapltau = NULL; in _eval_xc() local 261 v2lapltau = v2rhotau + np * 4; in _eval_xc() 262 v2sigmalapl = v2lapltau + np * 4; in _eval_xc() 269 v2rhotau, v2sigmalapl, v2sigmatau, v2lapltau); in _eval_xc() 274 v2rhotau, v2sigmalapl, v2sigmatau, v2lapltau); in _eval_xc() 303 v2lapltau = v2rhotau + np; in _eval_xc() 304 v2sigmalapl = v2lapltau + np; in _eval_xc() 311 v2rhotau, v2sigmalapl, v2sigmatau, v2lapltau); in _eval_xc() 316 v2rhotau, v2sigmalapl, v2sigmatau, v2lapltau); in _eval_xc()
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/dports/science/elk/elk-7.2.42/src/ |
H A D | libxcf90.f90 | 1206 v2lapl2, v2lapltau, v2tau2, & 1271 v2lapl2, v2lapltau, v2tau2, & 1312 v2lapl2, v2lapltau, v2tau2, & 1960 v2lapl2, v2lapltau, v2tau2, & argument 1995 v2lapl2, v2lapltau, v2tau2, & 2032 v2lapl2, v2lapltau, v2tau2) argument 2042 v2lapl2, v2lapltau, v2tau2) 2047 v2lapl2, v2lapltau, v2tau2, & argument 2085 v2lapl2, v2lapltau, v2tau2) argument 2095 v2lapl2, v2lapltau, v2tau2) [all …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/xc/ |
H A D | xc_libxc.F | 1414 v2rhotau, v2sigmalapl, v2sigmatau, v2lapltau) 1419 v2rhotau, v2sigmalapl, v2sigmatau, v2lapltau) 1431 e_laplace_rho_tau(ii) = e_laplace_rho_tau(ii) + sc*v2lapltau(1) 1448 v2rhotau, v2sigmalapl, v2sigmatau, v2lapltau) 1454 v2rhotau, v2sigmalapl, v2sigmatau, v2lapltau) 1471 e_laplace_rho_tau(ii) = e_laplace_rho_tau(ii) + sc*v2lapltau(1) 2169 e_laplace_rhoa_tau_a(ii) = e_laplace_rhoa_tau_a(ii) + sc*v2lapltau(1, 1) 2170 e_laplace_rhoa_tau_b(ii) = e_laplace_rhoa_tau_b(ii) + sc*v2lapltau(2, 1) 2171 e_laplace_rhob_tau_a(ii) = e_laplace_rhob_tau_a(ii) + sc*v2lapltau(3, 1) 2172 e_laplace_rhob_tau_b(ii) = e_laplace_rhob_tau_b(ii) + sc*v2lapltau(4, 1) [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/xc/ |
H A D | xc_libxc.F | 1414 v2rhotau, v2sigmalapl, v2sigmatau, v2lapltau) 1419 v2rhotau, v2sigmalapl, v2sigmatau, v2lapltau) 1431 e_laplace_rho_tau(ii) = e_laplace_rho_tau(ii) + sc*v2lapltau(1) 1448 v2rhotau, v2sigmalapl, v2sigmatau, v2lapltau) 1454 v2rhotau, v2sigmalapl, v2sigmatau, v2lapltau) 1471 e_laplace_rho_tau(ii) = e_laplace_rho_tau(ii) + sc*v2lapltau(1) 2168 e_laplace_rhoa_tau_a(ii) = e_laplace_rhoa_tau_a(ii) + sc*v2lapltau(1, 1) 2169 e_laplace_rhoa_tau_b(ii) = e_laplace_rhoa_tau_b(ii) + sc*v2lapltau(2, 1) 2170 e_laplace_rhob_tau_a(ii) = e_laplace_rhob_tau_a(ii) + sc*v2lapltau(3, 1) 2171 e_laplace_rhob_tau_b(ii) = e_laplace_rhob_tau_b(ii) + sc*v2lapltau(4, 1) [all …]
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/dports/science/atompaw/atompaw-4.1.1.0/src/ |
H A D | libxc_tools.c | 215 double *v2lapltau, double *v2tau2) in xc_get_mgga() argument 220 v2sigmalapl, v2sigmatau, v2lapl2, v2lapltau, v2tau2, in xc_get_mgga() 230 v2sigmalapl, v2sigmatau, v2lapltau);}
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/dports/science/libxc/libxc-5.0.0/src/maple2c/mgga_exc/ |
H A D | mgga_xc_lp90.c | 120 v2lapltau[0] = 0.0e0; in func_unpol() 435 v2lapltau[0] = 0.0e0; in func_ferr() 1010 v2lapltau[0] = 0.0e0; in func_pol() 1013 v2lapltau[1] = 0.0e0; in func_pol() 1016 v2lapltau[2] = 0.0e0; in func_pol() 1019 v2lapltau[3] = 0.0e0; in func_pol()
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H A D | mgga_xc_zlp.c | 149 v2lapltau[0] = 0.0e0; in func_unpol() 495 v2lapltau[0] = 0.0e0; in func_ferr() 1102 v2lapltau[0] = 0.0e0; in func_pol() 1105 v2lapltau[1] = 0.0e0; in func_pol() 1108 v2lapltau[2] = 0.0e0; in func_pol() 1111 v2lapltau[3] = 0.0e0; in func_pol()
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H A D | mgga_x_gdme.c | 144 v2lapltau[0] = 0.0e0; in func_unpol() 473 v2lapltau[0] = 0.0e0; in func_ferr() 1201 v2lapltau[0] = 0.0e0; in func_pol() 1204 v2lapltau[1] = 0.0e0; in func_pol() 1207 v2lapltau[2] = 0.0e0; in func_pol() 1210 v2lapltau[3] = 0.0e0; in func_pol()
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H A D | mgga_x_lta.c | 136 v2lapltau[0] = 0.0e0; in func_unpol() 468 v2lapltau[0] = 0.0e0; in func_ferr() 1175 v2lapltau[0] = 0.0e0; in func_pol() 1178 v2lapltau[1] = 0.0e0; in func_pol() 1181 v2lapltau[2] = 0.0e0; in func_pol() 1184 v2lapltau[3] = 0.0e0; in func_pol()
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H A D | mgga_x_rlda.c | 179 v2lapltau[0] = -0.3e1 / 0.16e2 * t40 * t147; in func_unpol() 607 v2lapltau[0] = -0.3e1 / 0.8e1 * t34 * t138; in func_ferr() 1423 v2lapltau[0] = -0.3e1 / 0.8e1 * t145 * t469; in func_pol() 1426 v2lapltau[1] = 0.0e0; in func_pol() 1429 v2lapltau[2] = 0.0e0; in func_pol() 1434 v2lapltau[3] = -0.3e1 / 0.8e1 * t145 * t474; in func_pol()
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H A D | mgga_c_cs.c | 148 v2lapltau[0] = 0.0e0; in func_unpol() 433 v2lapltau[0] = 0.0e0; in func_ferr() 1237 v2lapltau[0] = 0.0e0; in func_pol() 1240 v2lapltau[1] = 0.0e0; in func_pol() 1243 v2lapltau[2] = 0.0e0; in func_pol() 1246 v2lapltau[3] = 0.0e0; in func_pol()
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H A D | mgga_x_2d_js17.c | 176 v2lapltau[0] = 0.0e0; in func_unpol() 594 v2lapltau[0] = 0.0e0; in func_ferr() 1429 v2lapltau[0] = 0.0e0; in func_pol() 1432 v2lapltau[1] = 0.0e0; in func_pol() 1435 v2lapltau[2] = 0.0e0; in func_pol() 1438 v2lapltau[3] = 0.0e0; in func_pol()
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H A D | mgga_x_gvt4.c | 250 v2lapltau[0] = 0.0e0; in func_unpol() 848 v2lapltau[0] = 0.0e0; in func_ferr() 1901 v2lapltau[0] = 0.0e0; in func_pol() 1904 v2lapltau[1] = 0.0e0; in func_pol() 1907 v2lapltau[2] = 0.0e0; in func_pol() 1910 v2lapltau[3] = 0.0e0; in func_pol()
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H A D | mgga_x_pkzb.c | 227 v2lapltau[0] = 0.0e0; in func_unpol() 714 v2lapltau[0] = 0.0e0; in func_ferr() 1705 v2lapltau[0] = 0.0e0; in func_pol() 1708 v2lapltau[1] = 0.0e0; in func_pol() 1711 v2lapltau[2] = 0.0e0; in func_pol() 1714 v2lapltau[3] = 0.0e0; in func_pol()
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H A D | hyb_mgga_x_dldf.c | 239 v2lapltau[0] = 0.0e0; in func_unpol() 748 v2lapltau[0] = 0.0e0; in func_ferr() 1815 v2lapltau[0] = 0.0e0; in func_pol() 1818 v2lapltau[1] = 0.0e0; in func_pol() 1821 v2lapltau[2] = 0.0e0; in func_pol() 1824 v2lapltau[3] = 0.0e0; in func_pol()
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H A D | mgga_xc_cc06.c | 221 v2lapltau[0] = 0.0e0; in func_unpol() 686 v2lapltau[0] = 0.0e0; in func_ferr() 1741 v2lapltau[0] = 0.0e0; in func_pol() 1744 v2lapltau[1] = 0.0e0; in func_pol() 1747 v2lapltau[2] = 0.0e0; in func_pol() 1750 v2lapltau[3] = 0.0e0; in func_pol()
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H A D | mgga_x_tau_hcth.c | 321 v2lapltau[0] = 0.0e0; in func_unpol() 947 v2lapltau[0] = 0.0e0; in func_ferr() 2104 v2lapltau[0] = 0.0e0; in func_pol() 2107 v2lapltau[1] = 0.0e0; in func_pol() 2110 v2lapltau[2] = 0.0e0; in func_pol() 2113 v2lapltau[3] = 0.0e0; in func_pol()
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