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Searched refs:v3sigmatau2 (Results 1 – 25 of 71) sorted by relevance

123

/dports/science/libxc/libxc-5.0.0/src/
H A Dmgga.c102 assert(v3sigmatau2 != NULL); in xc_mgga()
125 libxc_memset(v3sigmatau2, 0, dim->v3sigmatau2 *np*sizeof(double)); in xc_mgga()
309 … double *v3sigmatau2, double *v3lapl3, double *v3lapl2tau, double *v3lapltau2, in xc_mgga_exc_vxc_fxc_kxc() argument
316 v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, in xc_mgga_exc_vxc_fxc_kxc()
335 … double *v3sigmatau2, double *v3lapl3, double *v3lapl2tau, double *v3lapltau2, in xc_mgga_vxc_fxc_kxc() argument
342 v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, in xc_mgga_vxc_fxc_kxc()
393 double *v3sigmalapl2, double *v3sigmalapltau, double *v3sigmatau2, in xc_mgga_kxc() argument
400 v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, in xc_mgga_kxc()
H A Dutil.c275 dim->v3sigmalapl2 = dim->v3sigmatau2 = dim->v3sigma2lapl = dim->v3sigma2tau = 1; in internal_counters_set_mgga()
309 dim->v3sigmatau2 = 3*3; in internal_counters_set_mgga()
566 *v3sigmatau2 += pos*dim->v3sigmatau2 + offset; in internal_counters_mgga_random()
660 *v3sigmatau2 += dim->v3sigmatau2 + offset; in internal_counters_mgga_next()
754 *v3sigmatau2 -= dim->v3sigmatau2 + offset; in internal_counters_mgga_prev()
H A Dlibxc_master.F90614 v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, &
679 v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, &
720 v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, &
750 v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, &
1316 v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, & argument
1351 v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, &
1403 v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, & argument
1422 v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, &
1456 v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, & argument
1475 v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, &
[all …]
H A Dxc.h101 P_ v3sigmalapl2, P_ v3sigmalapltau, P_ v3sigmatau2, P_ v3lapl3, \
320 … double *v3sigmatau2, double *v3lapl3, double *v3lapl2tau, double *v3lapltau2,
337 … double *v3sigmatau2, double *v3lapl3, double *v3lapl2tau, double *v3lapltau2,
349 double *v3sigmatau2, double *v3lapl3, double *v3lapl2tau, double *v3lapltau2,
H A Dmix_func.c228 v3sigmatau2_ = (double *) libxc_malloc(sizeof(double)*np*dim->v3sigmatau2); in xc_mix_func()
385 sum_var(v3sigmatau2); in xc_mix_func()
/dports/science/elk/elk-7.2.42/src/
H A Dlibxcf90.f901209 v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, &
1274 v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, &
1315 v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, &
1345 v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, &
1963 v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, & argument
1998 v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, &
2050 v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, & argument
2069 v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, &
2103 v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, & argument
2122 v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, &
[all …]
/dports/science/libxc/libxc-5.0.0/src/maple2c/mgga_exc/
H A Dmgga_xc_lp90.c190 v3sigmatau2[0] = 0.0e0; in func_unpol()
505 v3sigmatau2[0] = 0.0e0; in func_ferr()
1591 v3sigmatau2[0] = 0.0e0; in func_pol()
1594 v3sigmatau2[1] = 0.0e0; in func_pol()
1597 v3sigmatau2[2] = 0.0e0; in func_pol()
1600 v3sigmatau2[3] = 0.0e0; in func_pol()
1603 v3sigmatau2[4] = 0.0e0; in func_pol()
1606 v3sigmatau2[5] = 0.0e0; in func_pol()
1609 v3sigmatau2[6] = 0.0e0; in func_pol()
1612 v3sigmatau2[7] = 0.0e0; in func_pol()
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H A Dmgga_xc_zlp.c219 v3sigmatau2[0] = 0.0e0; in func_unpol()
565 v3sigmatau2[0] = 0.0e0; in func_ferr()
1687 v3sigmatau2[0] = 0.0e0; in func_pol()
1690 v3sigmatau2[1] = 0.0e0; in func_pol()
1693 v3sigmatau2[2] = 0.0e0; in func_pol()
1696 v3sigmatau2[3] = 0.0e0; in func_pol()
1699 v3sigmatau2[4] = 0.0e0; in func_pol()
1702 v3sigmatau2[5] = 0.0e0; in func_pol()
1705 v3sigmatau2[6] = 0.0e0; in func_pol()
1708 v3sigmatau2[7] = 0.0e0; in func_pol()
[all …]
H A Dmgga_x_gdme.c205 v3sigmatau2[0] = 0.0e0; in func_unpol()
534 v3sigmatau2[0] = 0.0e0; in func_ferr()
1932 v3sigmatau2[0] = 0.0e0; in func_pol()
1935 v3sigmatau2[1] = 0.0e0; in func_pol()
1938 v3sigmatau2[2] = 0.0e0; in func_pol()
1941 v3sigmatau2[3] = 0.0e0; in func_pol()
1944 v3sigmatau2[4] = 0.0e0; in func_pol()
1947 v3sigmatau2[5] = 0.0e0; in func_pol()
1950 v3sigmatau2[6] = 0.0e0; in func_pol()
1953 v3sigmatau2[7] = 0.0e0; in func_pol()
[all …]
H A Dmgga_x_lta.c203 v3sigmatau2[0] = 0.0e0; in func_unpol()
533 v3sigmatau2[0] = 0.0e0; in func_ferr()
1922 v3sigmatau2[0] = 0.0e0; in func_pol()
1925 v3sigmatau2[1] = 0.0e0; in func_pol()
1928 v3sigmatau2[2] = 0.0e0; in func_pol()
1931 v3sigmatau2[3] = 0.0e0; in func_pol()
1934 v3sigmatau2[4] = 0.0e0; in func_pol()
1937 v3sigmatau2[5] = 0.0e0; in func_pol()
1940 v3sigmatau2[6] = 0.0e0; in func_pol()
1943 v3sigmatau2[7] = 0.0e0; in func_pol()
[all …]
H A Dmgga_x_rlda.c264 v3sigmatau2[0] = 0.0e0; in func_unpol()
692 v3sigmatau2[0] = 0.0e0; in func_ferr()
2179 v3sigmatau2[0] = 0.0e0; in func_pol()
2182 v3sigmatau2[1] = 0.0e0; in func_pol()
2185 v3sigmatau2[2] = 0.0e0; in func_pol()
2188 v3sigmatau2[3] = 0.0e0; in func_pol()
2191 v3sigmatau2[4] = 0.0e0; in func_pol()
2194 v3sigmatau2[5] = 0.0e0; in func_pol()
2197 v3sigmatau2[6] = 0.0e0; in func_pol()
2200 v3sigmatau2[7] = 0.0e0; in func_pol()
[all …]
H A Dmgga_c_cs.c228 v3sigmatau2[0] = 0.0e0; in func_unpol()
489 v3sigmatau2[0] = 0.0e0; in func_ferr()
2057 v3sigmatau2[0] = 0.0e0; in func_pol()
2060 v3sigmatau2[1] = 0.0e0; in func_pol()
2063 v3sigmatau2[2] = 0.0e0; in func_pol()
2066 v3sigmatau2[3] = 0.0e0; in func_pol()
2069 v3sigmatau2[4] = 0.0e0; in func_pol()
2072 v3sigmatau2[5] = 0.0e0; in func_pol()
2075 v3sigmatau2[6] = 0.0e0; in func_pol()
2078 v3sigmatau2[7] = 0.0e0; in func_pol()
[all …]
H A Dmgga_x_2d_js17.c275 v3sigmatau2[0] = 0.0e0; in func_unpol()
686 v3sigmatau2[0] = 0.0e0; in func_ferr()
2236 v3sigmatau2[0] = 0.0e0; in func_pol()
2239 v3sigmatau2[1] = 0.0e0; in func_pol()
2242 v3sigmatau2[2] = 0.0e0; in func_pol()
2245 v3sigmatau2[3] = 0.0e0; in func_pol()
2248 v3sigmatau2[4] = 0.0e0; in func_pol()
2251 v3sigmatau2[5] = 0.0e0; in func_pol()
2254 v3sigmatau2[6] = 0.0e0; in func_pol()
2257 v3sigmatau2[7] = 0.0e0; in func_pol()
[all …]
H A Dmgga_x_gvt4.c414 v3sigmatau2[0] = t59 * t625 / 0.2e1; in func_unpol()
1013 v3sigmatau2[0] = t50 * t573; in func_ferr()
2801 v3sigmatau2[0] = t218 * t1744; in func_pol()
2804 v3sigmatau2[1] = 0.0e0; in func_pol()
2807 v3sigmatau2[2] = 0.0e0; in func_pol()
2810 v3sigmatau2[3] = 0.0e0; in func_pol()
2813 v3sigmatau2[4] = 0.0e0; in func_pol()
2816 v3sigmatau2[5] = 0.0e0; in func_pol()
2819 v3sigmatau2[6] = 0.0e0; in func_pol()
2822 v3sigmatau2[7] = 0.0e0; in func_pol()
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H A Dmgga_x_pkzb.c351 …v3sigmatau2[0] = -0.72721800000000000000e0 * t181 * t451 - 0.38838162962962962963e-2 * t454 + 0.87… in func_unpol()
840 …v3sigmatau2[0] = -0.14544360000000000000e1 * t59 * t426 - 0.19419081481481481481e-2 * t429 + 0.436… in func_ferr()
2686 …v3sigmatau2[0] = -0.14544360000000000000e1 * t498 * t1771 - 0.19419081481481481481e-2 * t1775 + 0.… in func_pol()
2689 v3sigmatau2[1] = 0.0e0; in func_pol()
2692 v3sigmatau2[2] = 0.0e0; in func_pol()
2695 v3sigmatau2[3] = 0.0e0; in func_pol()
2698 v3sigmatau2[4] = 0.0e0; in func_pol()
2701 v3sigmatau2[5] = 0.0e0; in func_pol()
2704 v3sigmatau2[6] = 0.0e0; in func_pol()
2707 v3sigmatau2[7] = 0.0e0; in func_pol()
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H A Dhyb_mgga_x_dldf.c367 v3sigmatau2[0] = -0.50433024387520159789e-1 * t107 * t530; in func_unpol()
867 v3sigmatau2[0] = -0.50433024387520159789e-1 * t99 * t499; in func_ferr()
2876 v3sigmatau2[0] = -0.50433024387520159789e-1 * t236 * t2146; in func_pol()
2879 v3sigmatau2[1] = 0.0e0; in func_pol()
2882 v3sigmatau2[2] = 0.0e0; in func_pol()
2885 v3sigmatau2[3] = 0.0e0; in func_pol()
2888 v3sigmatau2[4] = 0.0e0; in func_pol()
2891 v3sigmatau2[5] = 0.0e0; in func_pol()
2894 v3sigmatau2[6] = 0.0e0; in func_pol()
2897 v3sigmatau2[7] = 0.0e0; in func_pol()
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H A Dmgga_xc_cc06.c320 v3sigmatau2[0] = 0.0e0; in func_unpol()
785 v3sigmatau2[0] = 0.0e0; in func_ferr()
2641 v3sigmatau2[0] = 0.0e0; in func_pol()
2644 v3sigmatau2[1] = 0.0e0; in func_pol()
2647 v3sigmatau2[2] = 0.0e0; in func_pol()
2650 v3sigmatau2[3] = 0.0e0; in func_pol()
2653 v3sigmatau2[4] = 0.0e0; in func_pol()
2656 v3sigmatau2[5] = 0.0e0; in func_pol()
2659 v3sigmatau2[6] = 0.0e0; in func_pol()
2662 v3sigmatau2[7] = 0.0e0; in func_pol()
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H A Dmgga_x_tau_hcth.c457 v3sigmatau2[0] = -0.3e1 / 0.16e2 * t103 * t979; in func_unpol()
1088 v3sigmatau2[0] = -0.3e1 / 0.8e1 * t215 * t941; in func_ferr()
2992 v3sigmatau2[0] = -0.3e1 / 0.8e1 * t377 * t2653; in func_pol()
2995 v3sigmatau2[1] = 0.0e0; in func_pol()
2998 v3sigmatau2[2] = 0.0e0; in func_pol()
3001 v3sigmatau2[3] = 0.0e0; in func_pol()
3004 v3sigmatau2[4] = 0.0e0; in func_pol()
3007 v3sigmatau2[5] = 0.0e0; in func_pol()
3010 v3sigmatau2[6] = 0.0e0; in func_pol()
3013 v3sigmatau2[7] = 0.0e0; in func_pol()
[all …]
H A Dmgga_x_gx.c811 v3sigmatau2[0] = -0.3e1 / 0.16e2 * t73 * t1346; in func_unpol()
1935 v3sigmatau2[0] = -0.3e1 / 0.8e1 * t68 * t1266; in func_ferr()
4518 v3sigmatau2[0] = -0.3e1 / 0.8e1 * t275 * t3209; in func_pol()
4521 v3sigmatau2[1] = 0.0e0; in func_pol()
4524 v3sigmatau2[2] = 0.0e0; in func_pol()
4527 v3sigmatau2[3] = 0.0e0; in func_pol()
4530 v3sigmatau2[4] = 0.0e0; in func_pol()
4533 v3sigmatau2[5] = 0.0e0; in func_pol()
4536 v3sigmatau2[6] = 0.0e0; in func_pol()
4539 v3sigmatau2[7] = 0.0e0; in func_pol()
[all …]
H A Dhyb_mgga_x_m05.c704 v3sigmatau2[0] = -0.22171561036648138393e-2 * t221 * t1609; in func_unpol()
1740 v3sigmatau2[0] = -0.22171561036648138394e-2 * t214 * t1622; in func_ferr()
4608 v3sigmatau2[0] = -0.22171561036648138394e-2 * t449 * t4348; in func_pol()
4611 v3sigmatau2[1] = 0.0e0; in func_pol()
4614 v3sigmatau2[2] = 0.0e0; in func_pol()
4617 v3sigmatau2[3] = 0.0e0; in func_pol()
4620 v3sigmatau2[4] = 0.0e0; in func_pol()
4623 v3sigmatau2[5] = 0.0e0; in func_pol()
4626 v3sigmatau2[6] = 0.0e0; in func_pol()
4629 v3sigmatau2[7] = 0.0e0; in func_pol()
[all …]
H A Dmgga_x_mvs.c641 v3sigmatau2[0] = -0.3e1 / 0.16e2 * t79 * t1076 + t150 * t950 * t153 / 0.3072e4; in func_unpol()
1513 v3sigmatau2[0] = -0.3e1 / 0.8e1 * t73 * t1041 + t139 * t922 * t142 / 0.6144e4; in func_ferr()
4417 v3sigmatau2[0] = -0.3e1 / 0.8e1 * t321 * t3270 + t3007 * t291 / 0.6144e4; in func_pol()
4420 v3sigmatau2[1] = 0.0e0; in func_pol()
4423 v3sigmatau2[2] = 0.0e0; in func_pol()
4426 v3sigmatau2[3] = 0.0e0; in func_pol()
4429 v3sigmatau2[4] = 0.0e0; in func_pol()
4432 v3sigmatau2[5] = 0.0e0; in func_pol()
4435 v3sigmatau2[6] = 0.0e0; in func_pol()
4438 v3sigmatau2[7] = 0.0e0; in func_pol()
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H A Dmgga_x_pbe_gx.c874 v3sigmatau2[0] = -0.3e1 / 0.16e2 * t70 * t1514 + 0.38083087500000000000e-3 * t179 * t1518; in func_unpol()
2043 v3sigmatau2[0] = -0.3e1 / 0.8e1 * t66 * t1400 + 0.38083087500000000000e-3 * t162 * t1403; in func_ferr()
5309 v3sigmatau2[0] = -0.3e1 / 0.8e1 * t358 * t3991 + 0.38083087500000000000e-3 * t1000 * t3994; in func_pol()
5312 v3sigmatau2[1] = 0.0e0; in func_pol()
5315 v3sigmatau2[2] = 0.0e0; in func_pol()
5318 v3sigmatau2[3] = 0.0e0; in func_pol()
5321 v3sigmatau2[4] = 0.0e0; in func_pol()
5324 v3sigmatau2[5] = 0.0e0; in func_pol()
5327 v3sigmatau2[6] = 0.0e0; in func_pol()
5330 v3sigmatau2[7] = 0.0e0; in func_pol()
[all …]
H A Dmgga_x_m06l.c927 v3sigmatau2[0] = -0.3e1 / 0.16e2 * t155 * t2263; in func_unpol()
2266 v3sigmatau2[0] = -0.3e1 / 0.8e1 * t146 * t2250; in func_ferr()
5334 v3sigmatau2[0] = -0.3e1 / 0.8e1 * t581 * t5195; in func_pol()
5337 v3sigmatau2[1] = 0.0e0; in func_pol()
5340 v3sigmatau2[2] = 0.0e0; in func_pol()
5343 v3sigmatau2[3] = 0.0e0; in func_pol()
5346 v3sigmatau2[4] = 0.0e0; in func_pol()
5349 v3sigmatau2[5] = 0.0e0; in func_pol()
5352 v3sigmatau2[6] = 0.0e0; in func_pol()
5355 v3sigmatau2[7] = 0.0e0; in func_pol()
[all …]
H A Dmgga_x_mvsb.c799 v3sigmatau2[0] = -0.3e1 / 0.16e2 * t77 * t1542 + t164 * t1386 * t167 / 0.3072e4; in func_unpol()
1895 v3sigmatau2[0] = -0.3e1 / 0.8e1 * t71 * t1521 + t155 * t1368 * t158 / 0.6144e4; in func_ferr()
5200 v3sigmatau2[0] = -0.3e1 / 0.8e1 * t356 * t4212 + t3851 * t325 / 0.6144e4; in func_pol()
5203 v3sigmatau2[1] = 0.0e0; in func_pol()
5206 v3sigmatau2[2] = 0.0e0; in func_pol()
5209 v3sigmatau2[3] = 0.0e0; in func_pol()
5212 v3sigmatau2[4] = 0.0e0; in func_pol()
5215 v3sigmatau2[5] = 0.0e0; in func_pol()
5218 v3sigmatau2[6] = 0.0e0; in func_pol()
5221 v3sigmatau2[7] = 0.0e0; in func_pol()
[all …]
H A Dmgga_x_ms.c909 v3sigmatau2[0] = -0.3e1 / 0.16e2 * t77 * t1478; in func_unpol()
2248 v3sigmatau2[0] = -0.3e1 / 0.8e1 * t71 * t1441; in func_ferr()
5214 v3sigmatau2[0] = -0.3e1 / 0.8e1 * t274 * t3541; in func_pol()
5217 v3sigmatau2[1] = 0.0e0; in func_pol()
5220 v3sigmatau2[2] = 0.0e0; in func_pol()
5223 v3sigmatau2[3] = 0.0e0; in func_pol()
5226 v3sigmatau2[4] = 0.0e0; in func_pol()
5229 v3sigmatau2[5] = 0.0e0; in func_pol()
5232 v3sigmatau2[6] = 0.0e0; in func_pol()
5235 v3sigmatau2[7] = 0.0e0; in func_pol()
[all …]

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