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Searched refs:v3rho2lapl (Results 1 – 25 of 73) sorted by relevance

123

/dports/science/libxc/libxc-5.0.0/src/
H A Dmgga.c106 assert(v3rho2lapl != NULL); in xc_mgga()
129 libxc_memset(v3rho2lapl, 0, dim->v3rho2lapl *np*sizeof(double)); in xc_mgga()
305 … double *v3rho3, double *v3rho2sigma, double *v3rho2lapl, double *v3rho2tau, in xc_mgga_exc_vxc_fxc_kxc() argument
314 v3rho3, v3rho2sigma, v3rho2lapl, v3rho2tau, v3rhosigma2, v3rhosigmalapl, in xc_mgga_exc_vxc_fxc_kxc()
331 … double *v3rho3, double *v3rho2sigma, double *v3rho2lapl, double *v3rho2tau, in xc_mgga_vxc_fxc_kxc() argument
340 v3rho3, v3rho2sigma, v3rho2lapl, v3rho2tau, v3rhosigma2, v3rhosigmalapl, in xc_mgga_vxc_fxc_kxc()
389 double *v3rho3, double *v3rho2sigma, double *v3rho2lapl, double *v3rho2tau, in xc_mgga_kxc() argument
398 v3rho3, v3rho2sigma, v3rho2lapl, v3rho2tau, v3rhosigma2, v3rhosigmalapl, in xc_mgga_kxc()
H A Dutil.c273 dim->v3lapl3 = dim->v3tau3 = dim->v3rho2lapl = dim->v3rho2tau = dim->v3rholapl2 = 1; in internal_counters_set_mgga()
298 dim->v3rho2lapl = 3*2; in internal_counters_set_mgga()
551 *v3rho2lapl += pos*dim->v3rho2lapl + offset; in internal_counters_mgga_random()
645 *v3rho2lapl += dim->v3rho2lapl + offset; in internal_counters_mgga_next()
739 *v3rho2lapl -= dim->v3rho2lapl + offset; in internal_counters_mgga_prev()
H A Dlibxc_master.F90612 v3rho3, v3rho2sigma, v3rho2lapl, v3rho2tau, v3rhosigma2, v3rhosigmalapl, &
677 v3rho3, v3rho2sigma, v3rho2lapl, v3rho2tau, v3rhosigma2, v3rhosigmalapl, &
718 v3rho3, v3rho2sigma, v3rho2lapl, v3rho2tau, v3rhosigma2, v3rhosigmalapl, &
748 v3rho3, v3rho2sigma, v3rho2lapl, v3rho2tau, v3rhosigma2, v3rhosigmalapl, &
1314 v3rho3, v3rho2sigma, v3rho2lapl, v3rho2tau, v3rhosigma2, v3rhosigmalapl, & argument
1349 v3rho3, v3rho2sigma, v3rho2lapl, v3rho2tau, v3rhosigma2, v3rhosigmalapl, &
1401 v3rho3, v3rho2sigma, v3rho2lapl, v3rho2tau, v3rhosigma2, v3rhosigmalapl, & argument
1420 v3rho3, v3rho2sigma, v3rho2lapl, v3rho2tau, v3rhosigma2, v3rhosigmalapl, &
1454 v3rho3, v3rho2sigma, v3rho2lapl, v3rho2tau, v3rhosigma2, v3rhosigmalapl, & argument
1473 v3rho3, v3rho2sigma, v3rho2lapl, v3rho2tau, v3rhosigma2, v3rhosigmalapl, &
[all …]
H A Dxc.h98 P_ v3rho3, P_ v3rho2sigma, P_ v3rho2lapl, P_ v3rho2tau, P_ v3rhosigma2, \
316 … double *v3rho3, double *v3rho2sigma, double *v3rho2lapl, double *v3rho2tau,
333 … double *v3rho3, double *v3rho2sigma, double *v3rho2lapl, double *v3rho2tau,
345 double *v3rho3, double *v3rho2sigma, double *v3rho2lapl, double *v3rho2tau,
H A Dmix_func.c217 v3rho2lapl_ = (double *) libxc_malloc(sizeof(double)*np*dim->v3rho2lapl); in xc_mix_func()
370 sum_var(v3rho2lapl); in xc_mix_func()
/dports/science/elk/elk-7.2.42/src/
H A Dlibxcf90.f901207 v3rho3, v3rho2sigma, v3rho2lapl, v3rho2tau, v3rhosigma2, v3rhosigmalapl, &
1272 v3rho3, v3rho2sigma, v3rho2lapl, v3rho2tau, v3rhosigma2, v3rhosigmalapl, &
1313 v3rho3, v3rho2sigma, v3rho2lapl, v3rho2tau, v3rhosigma2, v3rhosigmalapl, &
1343 v3rho3, v3rho2sigma, v3rho2lapl, v3rho2tau, v3rhosigma2, v3rhosigmalapl, &
1961 v3rho3, v3rho2sigma, v3rho2lapl, v3rho2tau, v3rhosigma2, v3rhosigmalapl, & argument
1996 v3rho3, v3rho2sigma, v3rho2lapl, v3rho2tau, v3rhosigma2, v3rhosigmalapl, &
2048 v3rho3, v3rho2sigma, v3rho2lapl, v3rho2tau, v3rhosigma2, v3rhosigmalapl, & argument
2067 v3rho3, v3rho2sigma, v3rho2lapl, v3rho2tau, v3rhosigma2, v3rhosigmalapl, &
2101 v3rho3, v3rho2sigma, v3rho2lapl, v3rho2tau, v3rhosigma2, v3rhosigmalapl, & argument
2120 v3rho3, v3rho2sigma, v3rho2lapl, v3rho2tau, v3rhosigma2, v3rhosigmalapl, &
[all …]
/dports/science/libxc/libxc-5.0.0/src/maple2c/mgga_exc/
H A Dmgga_xc_lp90.c151 …v3rho2lapl[0] = 0.41838888888888888888e-3 * t62 - 0.33471111111111111112e-3 * t65 + 0.836777777777… in func_unpol()
466 …v3rho2lapl[0] = 0.41838888888888888888e-3 * t62 - 0.33471111111111111112e-3 * t65 + 0.836777777777… in func_ferr()
1184 …v3rho2lapl[0] = -0.12551666666666666667e-2 * t492 + 0.12551666666666666667e-2 * t496 + t500 + 0.16… in func_pol()
1200 …v3rho2lapl[1] = 0.12551666666666666667e-2 * t526 + t529 + 0.41838888888888888889e-3 * t100 * t531 … in func_pol()
1211 …v3rho2lapl[2] = -0.62758333333333333333e-3 * t492 + 0.62758333333333333333e-3 * t496 + t500 + 0.62… in func_pol()
1226 …v3rho2lapl[3] = 0.62758333333333333333e-3 * t526 + t529 - 0.62758333333333333333e-3 * t567 - 0.104… in func_pol()
1231 …v3rho2lapl[4] = 0.12551666666666666667e-2 * t548 + t500 + 0.41838888888888888889e-3 * t97 * t590 +… in func_pol()
1237 …v3rho2lapl[5] = -0.12551666666666666667e-2 * t567 + 0.12551666666666666667e-2 * t575 + t529 + 0.16… in func_pol()
H A Dmgga_xc_zlp.c180 …v3rho2lapl[0] = 0.11972722222222222222e-2 * t109 - 0.17959083333333333333e-2 * t111 + 0.2693862500… in func_unpol()
526 …v3rho2lapl[0] = 0.11972722222222222222e-2 * t109 - 0.17959083333333333333e-2 * t111 + 0.2693862500… in func_ferr()
1282 …v3rho2lapl[0] = t566 - 0.11972722222222222222e-1 * t568 + 0.11972722222222222222e-1 * t570 + t573 … in func_pol()
1297 …v3rho2lapl[1] = t597 + 0.11972722222222222222e-1 * t598 + t601 + 0.29931805555555555555e-2 * t132 … in func_pol()
1308 …v3rho2lapl[2] = t566 - 0.59863611111111111112e-2 * t568 + 0.59863611111111111112e-2 * t570 + t573 … in func_pol()
1322 …v3rho2lapl[3] = t597 + 0.59863611111111111112e-2 * t598 + t601 - 0.59863611111111111111e-2 * t638 … in func_pol()
1327 …v3rho2lapl[4] = t566 + 0.11972722222222222222e-1 * t618 + t573 + 0.29931805555555555555e-2 * t129 … in func_pol()
1333 …v3rho2lapl[5] = t597 - 0.11972722222222222222e-1 * t638 + 0.11972722222222222222e-1 * t644 + t601 … in func_pol()
H A Dmgga_x_gdme.c166 v3rho2lapl[0] = -0.4e1 / 0.81e2 * t122 * t70; in func_unpol()
495 v3rho2lapl[0] = -0.2e1 / 0.81e2 * t122 * params->BB * t67; in func_ferr()
1496 …v3rho2lapl[0] = -0.16e2 / 0.81e2 * t794 - t798 + 0.20e2 / 0.81e2 * t799 - 0.2e1 / 0.81e2 * t802 * … in func_pol()
1506 …v3rho2lapl[1] = -0.16e2 / 0.81e2 * t819 - t823 - 0.2e1 / 0.81e2 * t825 * t827 - 0.2e1 / 0.27e2 * t… in func_pol()
1519 …v3rho2lapl[2] = -0.8e1 / 0.81e2 * t794 - t798 + 0.10e2 / 0.81e2 * t799 - 0.8e1 / 0.81e2 * t836 - 0… in func_pol()
1531 …v3rho2lapl[3] = -0.8e1 / 0.81e2 * t819 - t823 - 0.8e1 / 0.81e2 * t856 - 0.2e1 / 0.81e2 * t859 * t8… in func_pol()
1536 …v3rho2lapl[4] = -0.16e2 / 0.81e2 * t836 - t798 - 0.2e1 / 0.81e2 * t802 * t877 - 0.2e1 / 0.27e2 * t… in func_pol()
1544 …v3rho2lapl[5] = -0.16e2 / 0.81e2 * t856 - t823 + 0.20e2 / 0.81e2 * t869 - 0.2e1 / 0.81e2 * t825 * … in func_pol()
H A Dmgga_x_lta.c161 v3rho2lapl[0] = 0.0e0; in func_unpol()
492 v3rho2lapl[0] = 0.0e0; in func_ferr()
1483 v3rho2lapl[0] = 0.0e0; in func_pol()
1486 v3rho2lapl[1] = 0.0e0; in func_pol()
1489 v3rho2lapl[2] = 0.0e0; in func_pol()
1492 v3rho2lapl[3] = 0.0e0; in func_pol()
1495 v3rho2lapl[4] = 0.0e0; in func_pol()
1498 v3rho2lapl[5] = 0.0e0; in func_pol()
H A Dmgga_x_rlda.c214 v3rho2lapl[0] = -t193 * t68 / 0.12e2 - t109 * t123 / 0.2e1 - 0.3e1 / 0.16e2 * t40 * t217; in func_unpol()
642 v3rho2lapl[0] = -t184 * t59 / 0.6e1 - t98 * t114 - 0.3e1 / 0.8e1 * t34 * t207; in func_ferr()
1712 …v3rho2lapl[0] = -0.4e1 / 0.3e1 * t902 - t906 - t908 - t145 * t256 * t909 / 0.6e1 - t145 * t360 * t… in func_pol()
1719 …v3rho2lapl[1] = -0.4e1 / 0.3e1 * t943 - t947 - t145 * t279 * t948 / 0.6e1 - t145 * t383 * t952 / 0… in func_pol()
1733 …v3rho2lapl[2] = -0.2e1 / 0.3e1 * t902 - t906 - t908 / 0.2e1 - 0.2e1 / 0.3e1 * t960 - t963 * t965 /… in func_pol()
1742 …v3rho2lapl[3] = -0.2e1 / 0.3e1 * t943 - t947 - 0.2e1 / 0.3e1 * t979 - t963 * t982 / 0.6e1 + t973 *… in func_pol()
1747 v3rho2lapl[4] = -0.4e1 / 0.3e1 * t960 - t906 - t145 * t997 / 0.6e1 - t145 * t1001 / 0.2e1; in func_pol()
1760 …v3rho2lapl[5] = -0.4e1 / 0.3e1 * t979 - t947 - t989 - t145 * t1006 / 0.6e1 - t145 * t1010 - t145 *… in func_pol()
H A Dmgga_c_cs.c189 …v3rho2lapl[0] = -0.90163333333333333334e-3 * t116 + 0.25173602666666666666e-3 * t120 + 0.182706978… in func_unpol()
450 v3rho2lapl[0] = 0.0e0; in func_ferr()
1547 …v3rho2lapl[0] = -0.2596704e-1 * t1136 - t1140 - t1142 - 0.2596704e-1 * t1144 - 0.1298352e-1 * t208… in func_pol()
1570 …v3rho2lapl[1] = -0.2596704e-1 * t1188 - t1192 - t1194 - 0.2596704e-1 * t1196 - 0.1298352e-1 * t208… in func_pol()
1587 …v3rho2lapl[2] = -0.1298352e-1 * t1136 - t1140 - t1142 - 0.1298352e-1 * t1144 - 0.1298352e-1 * t123… in func_pol()
1605 …v3rho2lapl[3] = -0.1298352e-1 * t1188 - t1192 - t1194 - 0.1298352e-1 * t1196 - 0.1298352e-1 * t127… in func_pol()
1612 …v3rho2lapl[4] = -0.2596704e-1 * t1233 - t1140 - t1142 - 0.2596704e-1 * t1249 - 0.1298352e-1 * t360… in func_pol()
1621 …v3rho2lapl[5] = -0.2596704e-1 * t1277 - t1192 - t1194 - 0.2596704e-1 * t1293 - 0.1298352e-1 * t360… in func_pol()
H A Dmgga_x_2d_js17.c217 v3rho2lapl[0] = 0.0e0; in func_unpol()
634 v3rho2lapl[0] = 0.0e0; in func_ferr()
1755 v3rho2lapl[0] = 0.0e0; in func_pol()
1758 v3rho2lapl[1] = 0.0e0; in func_pol()
1761 v3rho2lapl[2] = 0.0e0; in func_pol()
1764 v3rho2lapl[3] = 0.0e0; in func_pol()
1767 v3rho2lapl[4] = 0.0e0; in func_pol()
1770 v3rho2lapl[5] = 0.0e0; in func_pol()
H A Dmgga_x_gvt4.c321 v3rho2lapl[0] = 0.0e0; in func_unpol()
918 v3rho2lapl[0] = 0.0e0; in func_ferr()
2284 v3rho2lapl[0] = 0.0e0; in func_pol()
2287 v3rho2lapl[1] = 0.0e0; in func_pol()
2290 v3rho2lapl[2] = 0.0e0; in func_pol()
2293 v3rho2lapl[3] = 0.0e0; in func_pol()
2296 v3rho2lapl[4] = 0.0e0; in func_pol()
2299 v3rho2lapl[5] = 0.0e0; in func_pol()
H A Dmgga_x_pkzb.c277 v3rho2lapl[0] = 0.0e0; in func_unpol()
763 v3rho2lapl[0] = 0.0e0; in func_ferr()
2108 v3rho2lapl[0] = 0.0e0; in func_pol()
2111 v3rho2lapl[1] = 0.0e0; in func_pol()
2114 v3rho2lapl[2] = 0.0e0; in func_pol()
2117 v3rho2lapl[3] = 0.0e0; in func_pol()
2120 v3rho2lapl[4] = 0.0e0; in func_pol()
2123 v3rho2lapl[5] = 0.0e0; in func_pol()
H A Dhyb_mgga_x_dldf.c299 v3rho2lapl[0] = 0.0e0; in func_unpol()
802 v3rho2lapl[0] = 0.0e0; in func_ferr()
2370 v3rho2lapl[0] = 0.0e0; in func_pol()
2373 v3rho2lapl[1] = 0.0e0; in func_pol()
2376 v3rho2lapl[2] = 0.0e0; in func_pol()
2379 v3rho2lapl[3] = 0.0e0; in func_pol()
2382 v3rho2lapl[4] = 0.0e0; in func_pol()
2385 v3rho2lapl[5] = 0.0e0; in func_pol()
H A Dmgga_xc_cc06.c277 …v3rho2lapl[0] = t173 * t114 + 0.2e1 * t86 * t114 + 0.2e1 * t40 * t226 + 0.2e1 * t87 * t226 + t89 *… in func_unpol()
742 …v3rho2lapl[0] = t170 * t111 + 0.2e1 * t83 * t111 + 0.2e1 * t37 * t223 + 0.2e1 * t84 * t223 + t86 *… in func_ferr()
2158 … v3rho2lapl[0] = t232 * t1844 + 0.2e1 * t230 * t778 + t526 * t308 + 0.2e1 * t1776 + 0.2e1 * t1778; in func_pol()
2173 … v3rho2lapl[1] = t232 * t1890 + 0.2e1 * t230 * t799 + t526 * t316 + 0.2e1 * t1846 + 0.2e1 * t1848; in func_pol()
2196 …v3rho2lapl[2] = t232 * t1956 + t230 * t816 + t276 * t778 + t626 * t308 + t1776 + t1778 + t1892 + t… in func_pol()
2220 …v3rho2lapl[3] = t232 * t2024 + t230 * t840 + t276 * t799 + t626 * t316 + t1846 + t1848 + t1958 + t… in func_pol()
2230 … v3rho2lapl[4] = t232 * t2065 + 0.2e1 * t276 * t816 + t704 * t308 + 0.2e1 * t1892 + 0.2e1 * t1895; in func_pol()
2241 … v3rho2lapl[5] = t232 * t2125 + 0.2e1 * t276 * t840 + t704 * t316 + 0.2e1 * t1958 + 0.2e1 * t1961; in func_pol()
H A Dmgga_x_tau_hcth.c387 v3rho2lapl[0] = 0.0e0; in func_unpol()
1013 v3rho2lapl[0] = 0.0e0; in func_ferr()
2484 v3rho2lapl[0] = 0.0e0; in func_pol()
2487 v3rho2lapl[1] = 0.0e0; in func_pol()
2490 v3rho2lapl[2] = 0.0e0; in func_pol()
2493 v3rho2lapl[3] = 0.0e0; in func_pol()
2496 v3rho2lapl[4] = 0.0e0; in func_pol()
2499 v3rho2lapl[5] = 0.0e0; in func_pol()
H A Dmgga_x_gx.c587 v3rho2lapl[0] = 0.0e0; in func_unpol()
1728 v3rho2lapl[0] = 0.0e0; in func_ferr()
3784 v3rho2lapl[0] = 0.0e0; in func_pol()
3787 v3rho2lapl[1] = 0.0e0; in func_pol()
3790 v3rho2lapl[2] = 0.0e0; in func_pol()
3793 v3rho2lapl[3] = 0.0e0; in func_pol()
3796 v3rho2lapl[4] = 0.0e0; in func_pol()
3799 v3rho2lapl[5] = 0.0e0; in func_pol()
H A Dhyb_mgga_x_m05.c564 v3rho2lapl[0] = 0.0e0; in func_unpol()
1590 v3rho2lapl[0] = 0.0e0; in func_ferr()
3947 v3rho2lapl[0] = 0.0e0; in func_pol()
3950 v3rho2lapl[1] = 0.0e0; in func_pol()
3953 v3rho2lapl[2] = 0.0e0; in func_pol()
3956 v3rho2lapl[3] = 0.0e0; in func_pol()
3959 v3rho2lapl[4] = 0.0e0; in func_pol()
3962 v3rho2lapl[5] = 0.0e0; in func_pol()
H A Dmgga_x_mvs.c482 v3rho2lapl[0] = 0.0e0; in func_unpol()
1369 v3rho2lapl[0] = 0.0e0; in func_ferr()
3663 v3rho2lapl[0] = 0.0e0; in func_pol()
3666 v3rho2lapl[1] = 0.0e0; in func_pol()
3669 v3rho2lapl[2] = 0.0e0; in func_pol()
3672 v3rho2lapl[3] = 0.0e0; in func_pol()
3675 v3rho2lapl[4] = 0.0e0; in func_pol()
3678 v3rho2lapl[5] = 0.0e0; in func_pol()
H A Dmgga_x_pbe_gx.c633 v3rho2lapl[0] = 0.0e0; in func_unpol()
1816 v3rho2lapl[0] = 0.0e0; in func_ferr()
4455 v3rho2lapl[0] = 0.0e0; in func_pol()
4458 v3rho2lapl[1] = 0.0e0; in func_pol()
4461 v3rho2lapl[2] = 0.0e0; in func_pol()
4464 v3rho2lapl[3] = 0.0e0; in func_pol()
4467 v3rho2lapl[4] = 0.0e0; in func_pol()
4470 v3rho2lapl[5] = 0.0e0; in func_pol()
H A Dmgga_x_m06l.c717 v3rho2lapl[0] = 0.0e0; in func_unpol()
2046 v3rho2lapl[0] = 0.0e0; in func_ferr()
4564 v3rho2lapl[0] = 0.0e0; in func_pol()
4567 v3rho2lapl[1] = 0.0e0; in func_pol()
4570 v3rho2lapl[2] = 0.0e0; in func_pol()
4573 v3rho2lapl[3] = 0.0e0; in func_pol()
4576 v3rho2lapl[4] = 0.0e0; in func_pol()
4579 v3rho2lapl[5] = 0.0e0; in func_pol()
H A Dmgga_x_mvsb.c581 v3rho2lapl[0] = 0.0e0; in func_unpol()
1683 v3rho2lapl[0] = 0.0e0; in func_ferr()
4312 v3rho2lapl[0] = 0.0e0; in func_pol()
4315 v3rho2lapl[1] = 0.0e0; in func_pol()
4318 v3rho2lapl[2] = 0.0e0; in func_pol()
4321 v3rho2lapl[3] = 0.0e0; in func_pol()
4324 v3rho2lapl[4] = 0.0e0; in func_pol()
4327 v3rho2lapl[5] = 0.0e0; in func_pol()
/dports/science/libxc/libxc-5.0.0/src/maple2c/mgga_vxc/
H A Dmgga_x_2d_prp10.c239 …v3rho2lapl[0] = -t205 * t208 / 0.8e1 - t213 * t89 / 0.4e1 - t217 * t220 / 0.4e1 + t224 * t227 / 0.… in func_unpol()
848 …v3rho2lapl[0] = -t187 * t189 / 0.4e1 - t194 * t80 / 0.2e1 - t198 * t200 / 0.2e1 + t204 * t207 / 0.… in func_ferr()
1552 …v3rho2lapl[0] = -t186 * t193 / 0.4e1 - t198 * t127 / 0.2e1 - t202 * t205 / 0.2e1 + t209 * t214 / 0… in func_pol()
1555 v3rho2lapl[1] = 0.0e0; in func_pol()
1558 v3rho2lapl[2] = 0.0e0; in func_pol()
1561 v3rho2lapl[3] = 0.0e0; in func_pol()
1564 v3rho2lapl[4] = 0.0e0; in func_pol()
1598 …v3rho2lapl[5] = -t233 * t240 / 0.4e1 - t245 * t135 / 0.2e1 - t249 * t252 / 0.2e1 + t256 * t261 / 0… in func_pol()

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