| /dports/science/libxc/libxc-5.0.0/src/ |
| H A D | xc-threshold.c | 45 double v2sigmatau[6]; /* v2sigmaaataua, v2sigmaaataub, member
92 xc_values->v2sigmatau[i] = 0; in init_values()
268 printf(" % 13.2e", values->v2sigmatau[0]); in print_values()
270 values->v2sigmatau[1], values->v2sigmatau[2], in print_values()
271 … values->v2sigmatau[3], values->v2sigmatau[4], values->v2sigmatau[5]); in print_values()
378 pv2sigmatau = values.v2sigmatau; in main()
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| H A D | mgga.c | 69 assert(v2sigmatau != NULL); in xc_mgga()
83 libxc_memset(v2sigmatau, 0, dim->v2sigmatau *np*sizeof(double)); in xc_mgga()
267 double *v2sigma2, double *v2sigmalapl, double *v2sigmatau, double *v2lapl2, in xc_mgga_exc_vxc_fxc() argument
271 v2sigmalapl, v2sigmatau, v2lapl2, v2lapltau, v2tau2, in xc_mgga_exc_vxc_fxc()
285 double *v2sigma2, double *v2sigmalapl, double *v2sigmatau, double *v2lapl2, in xc_mgga_vxc_fxc() argument
289 v2sigmalapl, v2sigmatau, v2lapl2, v2lapltau, v2tau2, in xc_mgga_vxc_fxc()
303 … double *v2sigma2, double *v2sigmalapl, double *v2sigmatau, double *v2lapl2, 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()
372 double *v2sigma2, double *v2sigmalapl, double *v2sigmatau, double *v2lapl2, in xc_mgga_fxc() argument
[all …]
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| H A D | libxc_master.F90 | 610 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, &
663 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, &
675 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, &
704 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, &
716 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, &
737 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, &
1331 v2sigma2(*), v2sigmalapl(*), v2sigmatau(*), v2lapl2(*), v2lapltau(*), v2tau2(*) local
1391 v2sigma2(*), v2sigmalapl(*), v2sigmatau(*), v2lapl2(*), v2lapltau(*), v2tau2(*) local
1410 v2sigma2(*), v2sigmalapl(*), v2sigmatau(*), v2lapl2(*), v2lapltau(*), v2tau2(*) local
1480 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, & argument
[all …]
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| H A D | xc.h | 97 P_ v2sigmalapl, P_ v2sigmatau, P_ v2lapl2, P_ v2lapltau, P_ v2tau2, \
283 double *v2sigma2, double *v2sigmalapl, double *v2sigmatau, double *v2lapl2,
293 double *v2sigma2, double *v2sigmalapl, double *v2sigmatau, double *v2lapl2,
302 double *v2sigma2, double *v2sigmalapl, double *v2sigmatau, double *v2lapl2,
314 … double *v2sigma2, double *v2sigmalapl, double *v2sigmatau, double *v2lapl2,
331 … double *v2sigma2, double *v2sigmalapl, double *v2sigmatau, double *v2lapl2,
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| H A D | util.c | 271 dim->v2sigmalapl = dim->v2sigmatau = 1; in internal_counters_set_mgga()
292 dim->v2sigmatau = 3*2; in internal_counters_set_mgga()
544 *v2sigmatau += pos*dim->v2sigmatau + offset; in internal_counters_mgga_random()
638 *v2sigmatau += dim->v2sigmatau + offset; in internal_counters_mgga_next()
732 *v2sigmatau -= dim->v2sigmatau + offset; in internal_counters_mgga_prev()
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| H A D | mix_func.c | 202 v2sigmatau_ = (double *) libxc_malloc(sizeof(double)*np*dim->v2sigmatau); in xc_mix_func()
353 sum_var(v2sigmatau); in xc_mix_func()
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| /dports/science/libxc/libxc-5.0.0/testsuite/ |
| H A D | xc-regression.c | 49 double *v2sigmatau; member
71 data->v2sigmatau = NULL; in allocate_memory()
100 data->v2sigmatau = (double*) libxc_calloc(data->n, sizeof(double)); in allocate_memory()
136 data->v2sigmatau = (double*) libxc_calloc(6*data->n, sizeof(double)); in allocate_memory()
176 FREE_NULL(val->v2sigmatau); in free_memory()
404 …v2rho2, d.v2rhosigma, d.v2rholapl, d.v2rhotau, d.v2sigma2, d.v2sigmalapl, d.v2sigmatau, d.v2lapl2,… in main()
544 print3(out, d.v2sigmatau, 3*i); in main()
545 print3(out, d.v2sigmatau, 3*i + 3); in main()
561 print1(out, d.v2sigmatau, i); in main()
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| H A D | xc-get_data.c | 46 double v2sigmatau[6]; /* v2sigmaaataua, v2sigmaaataub, member
101 xc_values->v2sigmatau[i] = 0; in init_values()
223 pv2sigmatau = xc.v2sigmatau; in main()
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/xc/ |
| H A D | xc_libxc.F | 1419 v2rhotau, v2sigmalapl, v2sigmatau, v2lapltau)
1454 v2rhotau, v2sigmalapl, v2sigmatau, v2lapltau)
1632 v2sigmatau local
2159 sc*(2.0_dp*v2sigmatau(1, 1) - v2sigmatau(3, 1))*my_norm_drhoa
2161 sc*(2.0_dp*v2sigmatau(2, 1) - v2sigmatau(4, 1))*my_norm_drhoa
2163 sc*(2.0_dp*v2sigmatau(5, 1) - v2sigmatau(3, 1))*my_norm_drhob
2165 sc*(2.0_dp*v2sigmatau(6, 1) - v2sigmatau(4, 1))*my_norm_drhob
2279 sc*(2.0_dp*v2sigmatau(1, 1) - v2sigmatau(3, 1))*my_norm_drhoa
2281 sc*(2.0_dp*v2sigmatau(2, 1) - v2sigmatau(4, 1))*my_norm_drhoa
2283 sc*(2.0_dp*v2sigmatau(5, 1) - v2sigmatau(3, 1))*my_norm_drhob
[all …]
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| /dports/science/cp2k-data/cp2k-7.1.0/src/xc/ |
| H A D | xc_libxc.F | 1419 v2rhotau, v2sigmalapl, v2sigmatau, v2lapltau)
1454 v2rhotau, v2sigmalapl, v2sigmatau, v2lapltau)
1632 v2sigmatau local
2158 sc*(2.0_dp*v2sigmatau(1, 1) - v2sigmatau(3, 1))*my_norm_drhoa
2160 sc*(2.0_dp*v2sigmatau(2, 1) - v2sigmatau(4, 1))*my_norm_drhoa
2162 sc*(2.0_dp*v2sigmatau(5, 1) - v2sigmatau(3, 1))*my_norm_drhob
2164 sc*(2.0_dp*v2sigmatau(6, 1) - v2sigmatau(4, 1))*my_norm_drhob
2278 sc*(2.0_dp*v2sigmatau(1, 1) - v2sigmatau(3, 1))*my_norm_drhoa
2280 sc*(2.0_dp*v2sigmatau(2, 1) - v2sigmatau(4, 1))*my_norm_drhoa
2282 sc*(2.0_dp*v2sigmatau(5, 1) - v2sigmatau(3, 1))*my_norm_drhob
[all …]
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| /dports/science/elk/elk-7.2.42/src/ |
| H A D | libxcf90.f90 | 1205 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, &
1258 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, &
1270 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, &
1299 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, &
1311 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, &
1332 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, &
1959 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, & argument
1994 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, &
2031 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, & argument
2127 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, & argument
[all …]
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/dft/ |
| H A D | libxc_itrf.c | 96 double *v2sigmatau = NULL; in _eval_xc() local
263 v2sigmatau = v2sigmalapl + np * 6; // np*6 in _eval_xc()
269 v2rhotau, v2sigmalapl, v2sigmatau, v2lapltau); in _eval_xc()
274 v2rhotau, v2sigmalapl, v2sigmatau, v2lapltau); in _eval_xc()
305 v2sigmatau = v2sigmalapl + 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/atompaw/atompaw-4.1.1.0/src/ |
| H A D | libxc_tools.c | 214 double *v2sigma2, double *v2sigmalapl, double *v2sigmatau, double *v2lapl2, 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 | 114 v2sigmatau[0] = 0.0e0; in func_unpol()
429 v2sigmatau[0] = 0.0e0; in func_ferr()
983 v2sigmatau[0] = 0.0e0; in func_pol()
986 v2sigmatau[1] = 0.0e0; in func_pol()
989 v2sigmatau[2] = 0.0e0; in func_pol()
992 v2sigmatau[3] = 0.0e0; in func_pol()
995 v2sigmatau[4] = 0.0e0; in func_pol()
998 v2sigmatau[5] = 0.0e0; in func_pol()
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| H A D | mgga_xc_zlp.c | 143 v2sigmatau[0] = 0.0e0; in func_unpol()
489 v2sigmatau[0] = 0.0e0; in func_ferr()
1075 v2sigmatau[0] = 0.0e0; in func_pol()
1078 v2sigmatau[1] = 0.0e0; in func_pol()
1081 v2sigmatau[2] = 0.0e0; in func_pol()
1084 v2sigmatau[3] = 0.0e0; in func_pol()
1087 v2sigmatau[4] = 0.0e0; in func_pol()
1090 v2sigmatau[5] = 0.0e0; in func_pol()
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| H A D | mgga_x_gdme.c | 138 v2sigmatau[0] = 0.0e0; in func_unpol()
467 v2sigmatau[0] = 0.0e0; in func_ferr()
1174 v2sigmatau[0] = 0.0e0; in func_pol()
1177 v2sigmatau[1] = 0.0e0; in func_pol()
1180 v2sigmatau[2] = 0.0e0; in func_pol()
1183 v2sigmatau[3] = 0.0e0; in func_pol()
1186 v2sigmatau[4] = 0.0e0; in func_pol()
1189 v2sigmatau[5] = 0.0e0; in func_pol()
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| H A D | mgga_x_lta.c | 130 v2sigmatau[0] = 0.0e0; in func_unpol()
462 v2sigmatau[0] = 0.0e0; in func_ferr()
1148 v2sigmatau[0] = 0.0e0; in func_pol()
1151 v2sigmatau[1] = 0.0e0; in func_pol()
1154 v2sigmatau[2] = 0.0e0; in func_pol()
1157 v2sigmatau[3] = 0.0e0; in func_pol()
1160 v2sigmatau[4] = 0.0e0; in func_pol()
1163 v2sigmatau[5] = 0.0e0; in func_pol()
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| H A D | mgga_x_rlda.c | 167 v2sigmatau[0] = 0.0e0; in func_unpol()
595 v2sigmatau[0] = 0.0e0; in func_ferr()
1386 v2sigmatau[0] = 0.0e0; in func_pol()
1389 v2sigmatau[1] = 0.0e0; in func_pol()
1392 v2sigmatau[2] = 0.0e0; in func_pol()
1395 v2sigmatau[3] = 0.0e0; in func_pol()
1398 v2sigmatau[4] = 0.0e0; in func_pol()
1401 v2sigmatau[5] = 0.0e0; in func_pol()
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| H A D | mgga_c_cs.c | 142 v2sigmatau[0] = 0.0e0; in func_unpol()
427 v2sigmatau[0] = 0.0e0; in func_ferr()
1210 v2sigmatau[0] = 0.0e0; in func_pol()
1213 v2sigmatau[1] = 0.0e0; in func_pol()
1216 v2sigmatau[2] = 0.0e0; in func_pol()
1219 v2sigmatau[3] = 0.0e0; in func_pol()
1222 v2sigmatau[4] = 0.0e0; in func_pol()
1225 v2sigmatau[5] = 0.0e0; in func_pol()
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| H A D | mgga_x_2d_js17.c | 170 v2sigmatau[0] = -0.73942004416335245664e-3 * t83 * t177; in func_unpol()
588 v2sigmatau[0] = -0.73942004416335245664e-3 * t150 * t68; in func_ferr()
1401 v2sigmatau[0] = -0.73942004416335245664e-3 * t199 * t527; in func_pol()
1404 v2sigmatau[1] = 0.0e0; in func_pol()
1407 v2sigmatau[2] = 0.0e0; in func_pol()
1410 v2sigmatau[3] = 0.0e0; in func_pol()
1413 v2sigmatau[4] = 0.0e0; in func_pol()
1417 v2sigmatau[5] = -0.73942004416335245664e-3 * t202 * t530; in func_pol()
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| H A D | mgga_x_gvt4.c | 244 v2sigmatau[0] = t59 * t287 / 0.2e1; in func_unpol()
842 v2sigmatau[0] = t50 * t254; in func_ferr()
1869 v2sigmatau[0] = t218 * t665; in func_pol()
1872 v2sigmatau[1] = 0.0e0; in func_pol()
1875 v2sigmatau[2] = 0.0e0; in func_pol()
1878 v2sigmatau[3] = 0.0e0; in func_pol()
1881 v2sigmatau[4] = 0.0e0; in func_pol()
1889 v2sigmatau[5] = t231 * t676; in func_pol()
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| H A D | mgga_x_pkzb.c | 221 v2sigmatau[0] = 0.24240600000000000000e0 * t181 * t232 + 0.97095407407407407407e-3 * t238; in func_unpol()
708 v2sigmatau[0] = 0.48481200000000000000e0 * t59 * t212 + 0.48547703703703703704e-3 * t218; in func_ferr()
1673 v2sigmatau[0] = 0.48481200000000000000e0 * t498 * t629 + 0.48547703703703703704e-3 * t634; in func_pol()
1676 v2sigmatau[1] = 0.0e0; in func_pol()
1679 v2sigmatau[2] = 0.0e0; in func_pol()
1682 v2sigmatau[3] = 0.0e0; in func_pol()
1685 v2sigmatau[4] = 0.0e0; in func_pol()
1693 v2sigmatau[5] = 0.48481200000000000000e0 * t498 * t637 + 0.48547703703703703704e-3 * t642; in func_pol()
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| H A D | hyb_mgga_x_dldf.c | 233 v2sigmatau[0] = -0.50433024387520159789e-1 * t107 * t267; in func_unpol()
742 v2sigmatau[0] = -0.50433024387520159789e-1 * t99 * t247; in func_ferr()
1787 v2sigmatau[0] = -0.50433024387520159789e-1 * t236 * t741; in func_pol()
1790 v2sigmatau[1] = 0.0e0; in func_pol()
1793 v2sigmatau[2] = 0.0e0; in func_pol()
1796 v2sigmatau[3] = 0.0e0; in func_pol()
1799 v2sigmatau[4] = 0.0e0; in func_pol()
1803 v2sigmatau[5] = -0.50433024387520159789e-1 * t243 * t745; in func_pol()
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| H A D | mgga_xc_cc06.c | 211 v2sigmatau[0] = 0.0e0; in func_unpol()
676 v2sigmatau[0] = 0.0e0; in func_ferr()
1698 v2sigmatau[0] = 0.0e0; in func_pol()
1701 v2sigmatau[1] = 0.0e0; in func_pol()
1704 v2sigmatau[2] = 0.0e0; in func_pol()
1707 v2sigmatau[3] = 0.0e0; in func_pol()
1710 v2sigmatau[4] = 0.0e0; in func_pol()
1713 v2sigmatau[5] = 0.0e0; in func_pol()
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| H A D | mgga_x_tau_hcth.c | 315 v2sigmatau[0] = -0.3e1 / 0.16e2 * t103 * t512; in func_unpol()
941 v2sigmatau[0] = -0.3e1 / 0.8e1 * t215 * t487; in func_ferr()
2076 v2sigmatau[0] = -0.3e1 / 0.8e1 * t377 * t1162; in func_pol()
2079 v2sigmatau[1] = 0.0e0; in func_pol()
2082 v2sigmatau[2] = 0.0e0; in func_pol()
2085 v2sigmatau[3] = 0.0e0; in func_pol()
2088 v2sigmatau[4] = 0.0e0; in func_pol()
2092 v2sigmatau[5] = -0.3e1 / 0.8e1 * t377 * t1166; in func_pol()
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