| /dports/science/libxc/libxc-5.0.0/src/ |
| H A D | mgga.c | 67 assert(v2rhotau != NULL); in xc_mgga()
81 libxc_memset(v2rhotau, 0, dim->v2rhotau *np*sizeof(double)); in xc_mgga()
266 double *v2rho2, double *v2rhosigma, double *v2rholapl, double *v2rhotau, in xc_mgga_exc_vxc_fxc() argument
270 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, in xc_mgga_exc_vxc_fxc()
284 double *v2rho2, double *v2rhosigma, double *v2rholapl, double *v2rhotau, in xc_mgga_vxc_fxc() argument
288 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, in xc_mgga_vxc_fxc()
302 … double *v2rho2, double *v2rhosigma, double *v2rholapl, double *v2rhotau, in xc_mgga_exc_vxc_fxc_kxc() argument
312 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, in xc_mgga_exc_vxc_fxc_kxc()
338 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, in xc_mgga_vxc_fxc_kxc()
371 double *v2rho2, double *v2rhosigma, double *v2rholapl, double *v2rhotau, 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, &
1312 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, & argument
1347 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, &
1384 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, & argument
1480 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, v2sigmalapl, v2sigmatau, & argument
[all …]
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| H A D | xc.h | 96 P_ v2rho2, P_ v2rhosigma, P_ v2rholapl, P_ v2rhotau, P_ v2sigma2, \
282 double *v2rho2, double *v2rhosigma, double *v2rholapl, double *v2rhotau,
292 double *v2rho2, double *v2rhosigma, double *v2rholapl, double *v2rhotau,
301 double *v2rho2, double *v2rhosigma, double *v2rholapl, double *v2rhotau,
313 … double *v2rho2, double *v2rhosigma, double *v2rholapl, double *v2rhotau,
330 … double *v2rho2, double *v2rhosigma, double *v2rholapl, double *v2rhotau,
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| H A D | xc-threshold.c | 39 double v2rhotau[3]; /* */ member
80 xc_values->v2rhotau[i] = 0; in init_values()
262 printf(" % 10.2e", values->v2rhotau[0]); in print_values()
263 if (func->nspin == 2) printf(" % 10.2e % 10.2e", values->v2rhotau[1], values->v2rhotau[2]); in print_values()
375 pv2rhotau = values.v2rhotau; in main()
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| H A D | util.c | 270 dim->v2rholapl = dim->v2rhotau = dim->v2lapltau = 1; in internal_counters_set_mgga()
290 dim->v2rhotau = 2*2; in internal_counters_set_mgga()
543 *v2rhotau += pos*dim->v2rhotau + offset; in internal_counters_mgga_random()
637 *v2rhotau += dim->v2rhotau + offset; in internal_counters_mgga_next()
731 *v2rhotau -= dim->v2rhotau + offset; in internal_counters_mgga_prev()
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| H A D | mix_func.c | 200 v2rhotau_ = (double *) libxc_malloc(sizeof(double)*np*dim->v2rhotau); in xc_mix_func()
352 sum_var(v2rhotau); in xc_mix_func()
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| /dports/science/libxc/libxc-5.0.0/testsuite/ |
| H A D | xc-regression.c | 44 double *v2rhotau; member
66 data->v2rhotau = NULL; in allocate_memory()
95 data->v2rhotau = (double*) libxc_calloc(data->n, sizeof(double)); in allocate_memory()
131 data->v2rhotau = (double*) libxc_calloc(4*data->n, sizeof(double)); in allocate_memory()
171 FREE_NULL(val->v2rhotau); in free_memory()
404 …v2rho2, d.v2rhosigma, d.v2rholapl, d.v2rhotau, d.v2sigma2, d.v2sigmalapl, d.v2sigmatau, d.v2lapl2,… in main()
542 print3(out, d.v2rhotau, 3*i); in main()
559 print1(out, d.v2rhotau, i); in main()
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| H A D | xc-get_data.c | 40 double v2rhotau[3]; /* */ member
89 xc_values->v2rhotau[i] = 0; in init_values()
220 pv2rhotau = xc.v2rhotau; in main()
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/dft/ |
| H A D | libxc_itrf.c | 94 double *v2rhotau = NULL; in _eval_xc() local
260 v2rhotau = v2rholapl + np * 4; in _eval_xc()
261 v2lapltau = v2rhotau + np * 4; in _eval_xc()
269 v2rhotau, v2sigmalapl, v2sigmatau, v2lapltau); in _eval_xc()
274 v2rhotau, v2sigmalapl, v2sigmatau, v2lapltau); in _eval_xc()
302 v2rhotau = v2rholapl + np; in _eval_xc()
303 v2lapltau = v2rhotau + 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 | 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/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/xc/ |
| H A D | xc_libxc.F | 1419 v2rhotau, v2sigmalapl, v2sigmatau, v2lapltau)
1426 e_rho_tau(ii) = e_rho_tau(ii) + sc*v2rhotau(1)
1466 e_rho_tau(ii) = e_rho_tau(ii) + sc*v2rhotau(1)
2142 e_rhoa_tau_a(ii) = e_rhoa_tau_a(ii) + sc*v2rhotau(1, 1)
2143 e_rhoa_tau_b(ii) = e_rhoa_tau_b(ii) + sc*v2rhotau(2, 1)
2144 e_rhob_tau_a(ii) = e_rhob_tau_a(ii) + sc*v2rhotau(3, 1)
2145 e_rhob_tau_b(ii) = e_rhob_tau_b(ii) + sc*v2rhotau(4, 1)
2262 e_rhoa_tau_a(ii) = e_rhoa_tau_a(ii) + sc*v2rhotau(1, 1)
2263 e_rhoa_tau_b(ii) = e_rhoa_tau_b(ii) + sc*v2rhotau(2, 1)
2264 e_rhob_tau_a(ii) = e_rhob_tau_a(ii) + sc*v2rhotau(3, 1)
[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)
1426 e_rho_tau(ii) = e_rho_tau(ii) + sc*v2rhotau(1)
1466 e_rho_tau(ii) = e_rho_tau(ii) + sc*v2rhotau(1)
2141 e_rhoa_tau_a(ii) = e_rhoa_tau_a(ii) + sc*v2rhotau(1, 1)
2142 e_rhoa_tau_b(ii) = e_rhoa_tau_b(ii) + sc*v2rhotau(2, 1)
2143 e_rhob_tau_a(ii) = e_rhob_tau_a(ii) + sc*v2rhotau(3, 1)
2144 e_rhob_tau_b(ii) = e_rhob_tau_b(ii) + sc*v2rhotau(4, 1)
2261 e_rhoa_tau_a(ii) = e_rhoa_tau_a(ii) + sc*v2rhotau(1, 1)
2262 e_rhoa_tau_b(ii) = e_rhoa_tau_b(ii) + sc*v2rhotau(2, 1)
2263 e_rhob_tau_a(ii) = e_rhob_tau_a(ii) + sc*v2rhotau(3, 1)
[all …]
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| /dports/science/atompaw/atompaw-4.1.1.0/src/ |
| H A D | libxc_tools.c | 213 double *v2rho2, double *v2rhosigma, double *v2rholapl, double *v2rhotau, in xc_get_mgga() argument
219 v2rho2, v2rhosigma, v2rholapl, v2rhotau, v2sigma2, in xc_get_mgga()
229 v2rho2, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, v2rhotau,
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| /dports/science/libxc/libxc-5.0.0/src/maple2c/mgga_exc/ |
| H A D | mgga_xc_lp90.c | 105 v2rhotau[0] = 0.0e0; in func_unpol()
420 v2rhotau[0] = 0.0e0; in func_ferr()
935 v2rhotau[0] = 0.0e0; in func_pol()
938 v2rhotau[1] = 0.0e0; in func_pol()
941 v2rhotau[2] = 0.0e0; in func_pol()
944 v2rhotau[3] = 0.0e0; in func_pol()
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| H A D | mgga_xc_zlp.c | 134 v2rhotau[0] = 0.0e0; in func_unpol()
480 v2rhotau[0] = 0.0e0; in func_ferr()
1027 v2rhotau[0] = 0.0e0; in func_pol()
1030 v2rhotau[1] = 0.0e0; in func_pol()
1033 v2rhotau[2] = 0.0e0; in func_pol()
1036 v2rhotau[3] = 0.0e0; in func_pol()
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| H A D | mgga_x_gdme.c | 129 v2rhotau[0] = -0.2e1 / 0.27e2 * t96 * t55; in func_unpol()
458 v2rhotau[0] = -t94 * t71 / 0.27e2; in func_ferr()
1118 … v2rhotau[0] = 0.4e1 / 0.27e2 * t374 + 0.4e1 / 0.27e2 * t344 * t377 - 0.5e1 / 0.27e2 * t166 * t381; in func_pol()
1124 v2rhotau[1] = 0.4e1 / 0.27e2 * t356 * t386 + 0.4e1 / 0.27e2 * t384; in func_pol()
1129 v2rhotau[2] = 0.4e1 / 0.27e2 * t344 * t390 + 0.4e1 / 0.27e2 * t374; in func_pol()
1135 … v2rhotau[3] = 0.4e1 / 0.27e2 * t384 + 0.4e1 / 0.27e2 * t356 * t395 - 0.5e1 / 0.27e2 * t170 * t399; in func_pol()
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| H A D | mgga_x_lta.c | 121 v2rhotau[0] = -t63 * t45 / 0.4e1 + 0.5e1 / 0.16e2 * t63 * t67; in func_unpol()
453 v2rhotau[0] = -t28 * t38 / 0.2e1 + 0.5e1 / 0.8e1 * t28 * t60; in func_ferr()
1093 v2rhotau[0] = -t289 / 0.2e1 - t113 * t291 * t292 / 0.2e1 + 0.5e1 / 0.8e1 * t113 * t114 * t297; in func_pol()
1099 v2rhotau[1] = -t113 * t303 * t304 / 0.2e1 - t302 / 0.2e1; in func_pol()
1103 v2rhotau[2] = -t113 * t309 / 0.2e1 - t289 / 0.2e1; in func_pol()
1109 v2rhotau[3] = -t302 / 0.2e1 - t113 * t314 / 0.2e1 + 0.5e1 / 0.8e1 * t113 * t319; in func_pol()
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| H A D | mgga_x_rlda.c | 158 v2rhotau[0] = -t109 * t73 / 0.4e1 - 0.3e1 / 0.16e2 * t40 * t132; in func_unpol()
586 v2rhotau[0] = -t98 * t64 / 0.2e1 - 0.3e1 / 0.8e1 * t34 * t123; in func_ferr()
1332 v2rhotau[0] = -t412 / 0.2e1 - t145 * t360 * t414 / 0.2e1 - 0.3e1 / 0.8e1 * t145 * t146 * t421; in func_pol()
1337 v2rhotau[1] = -t145 * t383 * t427 / 0.2e1 - t426 / 0.2e1; in func_pol()
1341 v2rhotau[2] = -t145 * t432 / 0.2e1 - t412 / 0.2e1; in func_pol()
1347 v2rhotau[3] = -t426 / 0.2e1 - t145 * t437 / 0.2e1 - 0.3e1 / 0.8e1 * t145 * t444; in func_pol()
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| H A D | mgga_c_cs.c | 133 …v2rhotau[0] = 0.43278400000000000000e-2 * t67 - 0.75520807999999999998e-3 * t128 - 0.5481209360000… in func_unpol()
418 v2rhotau[0] = 0.0e0; in func_ferr()
1153 …v2rhotau[0] = -t501 - 0.1298352e-1 * t502 * t184 - t507 - t510 - 0.34622720000000000000e-1 * t182 … in func_pol()
1161 …v2rhotau[1] = -t520 - 0.1298352e-1 * t502 * t188 - t524 - t526 - 0.34622720000000000000e-1 * t182 … in func_pol()
1166 …v2rhotau[2] = -t501 - 0.1298352e-1 * t532 * t184 - t507 - t510 - 0.34622720000000000000e-1 * t182 … in func_pol()
1171 …v2rhotau[3] = -t520 - 0.1298352e-1 * t532 * t188 - t524 - t526 - 0.34622720000000000000e-1 * t182 … in func_pol()
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| H A D | mgga_x_2d_js17.c | 158 v2rhotau[0] = -0.18485501104083811416e-2 * t156 * t31 - 0.73942004416335245664e-3 * t83 * t159; in func_unpol()
577 v2rhotau[0] = -0.18485501104083811416e-2 * t147 * t30 - 0.73942004416335245664e-3 * t150 * t48; in func_ferr()
1336 …v2rhotau[0] = t467 + 0.55456503312251434248e-2 * t468 * t469 - 0.73942004416335245664e-2 * t199 * … in func_pol()
1343 v2rhotau[1] = t480 + 0.55456503312251434248e-2 * t481 * t482; in func_pol()
1347 v2rhotau[2] = t467 + 0.55456503312251434248e-2 * t468 * t485; in func_pol()
1353 …v2rhotau[3] = t480 + 0.55456503312251434248e-2 * t481 * t488 - 0.73942004416335245664e-2 * t202 * … in func_pol()
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| H A D | mgga_x_gvt4.c | 223 v2rhotau[0] = 0.2e1 / 0.3e1 * t5 * t134 + t59 * t262 / 0.2e1; in func_unpol()
823 v2rhotau[0] = 0.4e1 / 0.3e1 * t2 * t116 + t50 * t233; in func_ferr()
1797 v2rhotau[0] = 0.4e1 / 0.3e1 * t569 + 0.4e1 / 0.3e1 * t493 * t571 + t218 * t598; in func_pol()
1802 v2rhotau[1] = 0.4e1 / 0.3e1 * t528 * t601 + 0.4e1 / 0.3e1 * t600; in func_pol()
1806 v2rhotau[2] = 0.4e1 / 0.3e1 * t493 * t604 + 0.4e1 / 0.3e1 * t569; in func_pol()
1815 v2rhotau[3] = 0.4e1 / 0.3e1 * t600 + 0.4e1 / 0.3e1 * t528 * t608 + t231 * t635; in func_pol()
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| H A D | mgga_x_pkzb.c | 203 …v2rhotau[0] = -0.16160400000000000000e0 * t177 * t125 + 0.24240600000000000000e0 * t181 * t207 - 0… in func_unpol()
691 …v2rhotau[0] = -0.32320800000000000000e0 * t166 * t113 + 0.48481200000000000000e0 * t59 * t190 - 0.… in func_ferr()
1598 …v2rhotau[0] = -t562 - 0.32320800000000000000e0 * t498 * t499 * t563 + 0.48481200000000000000e0 * t… in func_pol()
1603 v2rhotau[1] = -t582 - 0.32320800000000000000e0 * t498 * t527 * t583; in func_pol()
1608 v2rhotau[2] = -t562 - 0.32320800000000000000e0 * t498 * t588; in func_pol()
1617 …v2rhotau[3] = -t582 - 0.32320800000000000000e0 * t498 * t592 + 0.48481200000000000000e0 * t498 * t… in func_pol()
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| H A D | hyb_mgga_x_dldf.c | 221 …v2rhotau[0] = -0.96396775000000000000e-1 * t223 * t126 + 0.13448806503338709277e0 * t69 * t227 - 0… in func_unpol()
730 …v2rhotau[0] = -0.19279355000000000000e0 * t206 * t115 + 0.13448806503338709277e0 * t63 * t210 - 0.… in func_ferr()
1721 …v2rhotau[0] = -t643 - 0.19279355000000000000e0 * t644 * t645 * t646 + 0.13448806503338709277e0 * t… in func_pol()
1727 v2rhotau[1] = -t685 - 0.19279355000000000000e0 * t644 * t686 * t687; in func_pol()
1732 v2rhotau[2] = -t643 - 0.19279355000000000000e0 * t644 * t692; in func_pol()
1743 …v2rhotau[3] = -t685 - 0.19279355000000000000e0 * t644 * t696 + 0.13448806503338709277e0 * t243 * t… in func_pol()
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| H A D | mgga_xc_cc06.c | 202 v2rhotau[0] = 0.0e0; in func_unpol()
667 v2rhotau[0] = 0.0e0; in func_ferr()
1650 v2rhotau[0] = 0.0e0; in func_pol()
1653 v2rhotau[1] = 0.0e0; in func_pol()
1656 v2rhotau[2] = 0.0e0; in func_pol()
1659 v2rhotau[3] = 0.0e0; in func_pol()
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| /dports/science/libxc/libxc-5.0.0/src/maple2c/mgga_vxc/ |
| H A D | mgga_x_2d_prp10.c | 161 v2rhotau[0] = -t102 * t33 / 0.2e1; in func_unpol()
771 v2rhotau[0] = -t90 * t30; in func_ferr()
1500 v2rhotau[0] = -t169 * t30; in func_pol()
1503 v2rhotau[1] = 0.0e0; in func_pol()
1506 v2rhotau[2] = 0.0e0; in func_pol()
1513 v2rhotau[3] = -t178 * t58; in func_pol()
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