| /dports/science/libxc/libxc-5.0.0/src/ |
| H A D | mgga.c | 70 assert(v2tau2 != NULL); in xc_mgga()
84 libxc_memset(v2tau2, 0, dim->v2tau2 *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 | 50 double v2tau2[3]; /* v2taua2, v2tauab, v2taub2 */ member
78 xc_values->v2tau2[i] = 0; in init_values()
250 printf(" % 10.2e", values->v2tau2[0]); in print_values()
251 if (func->nspin == 2) printf(" % 10.2e % 10.2e", values->v2tau2[1], values->v2tau2[2]); in print_values()
381 pv2tau2 = values.v2tau2; in main()
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| H A D | util.c | 269 dim->v2lapl2 = dim->v2tau2 = 1; in internal_counters_set_mgga()
295 dim->v2tau2 = 3; in internal_counters_set_mgga()
545 *v2tau2 += pos*dim->v2tau2 + offset; in internal_counters_mgga_random()
639 *v2tau2 += dim->v2tau2 + offset; in internal_counters_mgga_next()
733 *v2tau2 -= dim->v2tau2 + offset; in internal_counters_mgga_prev()
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| H A D | mix_func.c | 205 v2tau2_ = (double *) libxc_malloc(sizeof(double)*np*dim->v2tau2); in xc_mix_func()
354 sum_var(v2tau2); in xc_mix_func()
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| /dports/science/libxc/libxc-5.0.0/testsuite/ |
| H A D | xc-regression.c | 42 double *v2tau2; member
64 data->v2tau2 = NULL; in allocate_memory()
93 data->v2tau2 = (double*) libxc_calloc(data->n, sizeof(double)); in allocate_memory()
129 data->v2tau2 = (double*) libxc_calloc(3*data->n, sizeof(double)); in allocate_memory()
169 FREE_NULL(val->v2tau2); in free_memory()
404 …d.v2rholapl, d.v2rhotau, d.v2sigma2, d.v2sigmalapl, d.v2sigmatau, d.v2lapl2, d.v2lapltau, d.v2tau2, in main()
540 print3(out, d.v2tau2, 3*i); in main()
557 print1(out, d.v2tau2, i); in main()
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| H A D | xc-get_data.c | 51 double v2tau2[3]; /* v2taua2, v2tauab, v2taub2 */ member
87 xc_values->v2tau2[i] = 0; in init_values()
226 pv2tau2 = xc.v2tau2; in main()
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/dft/ |
| H A D | libxc_itrf.c | 92 double *v2tau2 = NULL; in _eval_xc() local
258 v2tau2 = v2lapl2 + np * 3; in _eval_xc()
259 v2rholapl = v2tau2 + np * 3; in _eval_xc()
268 fxc, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, in _eval_xc()
273 fxc, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, in _eval_xc()
300 v2tau2 = v2lapl2 + np; in _eval_xc()
301 v2rholapl = v2tau2 + np; in _eval_xc()
310 fxc, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, in _eval_xc()
315 fxc, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, 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/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()
229 v2rho2, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, v2rhotau,
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/xc/ |
| H A D | xc_libxc.F | 1175 v2rhosigma, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, v2tau2, v3rho3, vlapl, vrho, & local
1418 v2rho2, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, &
1432 e_tau_tau(ii) = e_tau_tau(ii) + sc*v2tau2(1)
1453 v2rho2, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, &
1472 e_tau_tau(ii) = e_tau_tau(ii) + sc*v2tau2(1)
2173 e_tau_a_tau_a(ii) = e_tau_a_tau_a(ii) + sc*v2tau2(1, 1)
2174 e_tau_a_tau_b(ii) = e_tau_a_tau_b(ii) + sc*v2tau2(2, 1)
2175 e_tau_b_tau_b(ii) = e_tau_b_tau_b(ii) + sc*v2tau2(3, 1)
2293 e_tau_a_tau_a(ii) = e_tau_a_tau_a(ii) + sc*v2tau2(1, 1)
2294 e_tau_a_tau_b(ii) = e_tau_a_tau_b(ii) + sc*v2tau2(2, 1)
[all …]
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| /dports/science/cp2k-data/cp2k-7.1.0/src/xc/ |
| H A D | xc_libxc.F | 1175 v2rhosigma, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, v2tau2, v3rho3, vlapl, vrho, & local
1418 v2rho2, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, &
1432 e_tau_tau(ii) = e_tau_tau(ii) + sc*v2tau2(1)
1453 v2rho2, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, &
1472 e_tau_tau(ii) = e_tau_tau(ii) + sc*v2tau2(1)
2172 e_tau_a_tau_a(ii) = e_tau_a_tau_a(ii) + sc*v2tau2(1, 1)
2173 e_tau_a_tau_b(ii) = e_tau_a_tau_b(ii) + sc*v2tau2(2, 1)
2174 e_tau_b_tau_b(ii) = e_tau_b_tau_b(ii) + sc*v2tau2(3, 1)
2292 e_tau_a_tau_a(ii) = e_tau_a_tau_a(ii) + sc*v2tau2(1, 1)
2293 e_tau_a_tau_b(ii) = e_tau_a_tau_b(ii) + sc*v2tau2(2, 1)
[all …]
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| /dports/science/libxc/libxc-5.0.0/src/maple2c/mgga_exc/ |
| H A D | mgga_xc_lp90.c | 123 v2tau2[0] = 0.0e0; in func_unpol()
438 v2tau2[0] = 0.0e0; in func_ferr()
1022 v2tau2[0] = 0.0e0; in func_pol()
1025 v2tau2[1] = 0.0e0; in func_pol()
1028 v2tau2[2] = 0.0e0; in func_pol()
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| H A D | mgga_xc_zlp.c | 152 v2tau2[0] = 0.0e0; in func_unpol()
498 v2tau2[0] = 0.0e0; in func_ferr()
1114 v2tau2[0] = 0.0e0; in func_pol()
1117 v2tau2[1] = 0.0e0; in func_pol()
1120 v2tau2[2] = 0.0e0; in func_pol()
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| H A D | mgga_x_gdme.c | 147 v2tau2[0] = 0.0e0; in func_unpol()
476 v2tau2[0] = 0.0e0; in func_ferr()
1213 v2tau2[0] = 0.0e0; in func_pol()
1216 v2tau2[1] = 0.0e0; in func_pol()
1219 v2tau2[2] = 0.0e0; in func_pol()
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| H A D | mgga_x_lta.c | 143 v2tau2[0] = -0.3e1 / 0.16e2 * t41 * t73 + 0.3e1 / 0.16e2 * t41 * t76; in func_unpol()
475 v2tau2[0] = -0.3e1 / 0.8e1 * t35 * t66 + 0.3e1 / 0.8e1 * t35 * t69; in func_ferr()
1193 v2tau2[0] = -0.3e1 / 0.8e1 * t113 * t325 + 0.3e1 / 0.8e1 * t113 * t328; in func_pol()
1196 v2tau2[1] = 0.0e0; in func_pol()
1205 v2tau2[2] = -0.3e1 / 0.8e1 * t113 * t334 + 0.3e1 / 0.8e1 * t113 * t337; in func_pol()
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| H A D | mgga_x_rlda.c | 184 v2tau2[0] = -0.3e1 / 0.16e2 * t40 * t152; in func_unpol()
612 v2tau2[0] = -0.3e1 / 0.8e1 * t34 * t143; in func_ferr()
1439 v2tau2[0] = -0.3e1 / 0.8e1 * t145 * t479; in func_pol()
1442 v2tau2[1] = 0.0e0; in func_pol()
1447 v2tau2[2] = -0.3e1 / 0.8e1 * t145 * t484; in func_pol()
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| H A D | mgga_c_cs.c | 151 v2tau2[0] = 0.0e0; in func_unpol()
436 v2tau2[0] = 0.0e0; in func_ferr()
1249 v2tau2[0] = 0.0e0; in func_pol()
1252 v2tau2[1] = 0.0e0; in func_pol()
1255 v2tau2[2] = 0.0e0; in func_pol()
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| H A D | mgga_x_2d_js17.c | 179 v2tau2[0] = 0.0e0; in func_unpol()
597 v2tau2[0] = 0.0e0; in func_ferr()
1441 v2tau2[0] = 0.0e0; in func_pol()
1444 v2tau2[1] = 0.0e0; in func_pol()
1447 v2tau2[2] = 0.0e0; in func_pol()
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| H A D | mgga_x_gvt4.c | 256 v2tau2[0] = t59 * t300 / 0.2e1; in func_unpol()
853 v2tau2[0] = t50 * t265; in func_ferr()
1915 v2tau2[0] = t218 * t687; in func_pol()
1918 v2tau2[1] = 0.0e0; in func_pol()
1923 v2tau2[2] = t231 * t698; in func_pol()
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| H A D | mgga_x_pkzb.c | 233 … v2tau2[0] = 0.24240600000000000000e0 * t64 * t242 - 0.43692933333333333333e-2 * t246 * t4 * t228; in func_unpol()
720 … v2tau2[0] = 0.48481200000000000000e0 * t59 * t221 - 0.21846466666666666667e-2 * t225 * t4 * t208; in func_ferr()
1722 v2tau2[0] = 0.48481200000000000000e0 * t216 * t646 - 0.21846466666666666667e-2 * t498 * t652; in func_pol()
1725 v2tau2[1] = 0.0e0; in func_pol()
1733 v2tau2[2] = 0.48481200000000000000e0 * t216 * t657 - 0.21846466666666666667e-2 * t498 * t663; in func_pol()
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| H A D | hyb_mgga_x_dldf.c | 245 v2tau2[0] = -0.72297581250000000000e-1 * t80 * t283; in func_unpol()
753 v2tau2[0] = -0.14459516250000000000e0 * t74 * t261; in func_ferr()
1830 v2tau2[0] = -0.14459516250000000000e0 * t249 * t762; in func_pol()
1833 v2tau2[1] = 0.0e0; in func_pol()
1839 v2tau2[2] = -0.14459516250000000000e0 * t249 * t779; in func_pol()
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| H A D | mgga_xc_cc06.c | 224 v2tau2[0] = 0.0e0; in func_unpol()
689 v2tau2[0] = 0.0e0; in func_ferr()
1753 v2tau2[0] = 0.0e0; in func_pol()
1756 v2tau2[1] = 0.0e0; in func_pol()
1759 v2tau2[2] = 0.0e0; in func_pol()
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| H A D | mgga_x_tau_hcth.c | 327 v2tau2[0] = -0.3e1 / 0.16e2 * t103 * t532; in func_unpol()
953 v2tau2[0] = -0.3e1 / 0.8e1 * t215 * t505; in func_ferr()
2119 v2tau2[0] = -0.3e1 / 0.8e1 * t377 * t1185; in func_pol()
2122 v2tau2[1] = 0.0e0; in func_pol()
2128 v2tau2[2] = -0.3e1 / 0.8e1 * t377 * t1204; in func_pol()
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