/dports/science/libxc/libxc-5.0.0/src/ |
H A D | mgga.c | 111 assert(v3sigmalapl2 != NULL); in xc_mgga() 134 libxc_memset(v3sigmalapl2, 0, dim->v3sigmalapl2 *np*sizeof(double)); in xc_mgga() 308 … double *v3sigma2lapl, double *v3sigma2tau, double *v3sigmalapl2, double *v3sigmalapltau, in xc_mgga_exc_vxc_fxc_kxc() argument 316 v3sigma2tau, v3sigmalapl2, v3sigmalapltau, v3sigmatau2, v3lapl3, v3lapl2tau, in xc_mgga_exc_vxc_fxc_kxc() 334 … double *v3sigma2lapl, double *v3sigma2tau, double *v3sigmalapl2, double *v3sigmalapltau, 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()
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H A D | util.c | 275 dim->v3sigmalapl2 = dim->v3sigmatau2 = dim->v3sigma2lapl = dim->v3sigma2tau = 1; in internal_counters_set_mgga() 307 dim->v3sigmalapl2 = 3*3; in internal_counters_set_mgga() 556 *v3sigmalapl2 += pos*dim->v3sigmalapl2 + offset; in internal_counters_mgga_random() 650 *v3sigmalapl2 += dim->v3sigmalapl2 + offset; in internal_counters_mgga_next() 744 *v3sigmalapl2 -= dim->v3sigmalapl2 + offset; in internal_counters_mgga_prev()
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H A D | libxc_master.F90 | 614 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 …]
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H A D | xc.h | 101 P_ v3sigmalapl2, P_ v3sigmalapltau, P_ v3sigmatau2, P_ v3lapl3, \ 319 … double *v3sigma2lapl, double *v3sigma2tau, double *v3sigmalapl2, double *v3sigmalapltau, 336 … double *v3sigma2lapl, double *v3sigma2tau, double *v3sigmalapl2, double *v3sigmalapltau, 348 double *v3sigma2lapl, double *v3sigma2tau, double *v3sigmalapl2, double *v3sigmalapltau,
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H A D | mix_func.c | 226 v3sigmalapl2_ = (double *) libxc_malloc(sizeof(double)*np*dim->v3sigmalapl2); in xc_mix_func() 375 sum_var(v3sigmalapl2); in xc_mix_func()
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/dports/science/elk/elk-7.2.42/src/ |
H A D | libxcf90.f90 | 1209 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 …]
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/dports/science/libxc/libxc-5.0.0/src/maple2c/mgga_exc/ |
H A D | mgga_xc_lp90.c | 184 v3sigmalapl2[0] = 0.0e0; in func_unpol() 499 v3sigmalapl2[0] = 0.0e0; in func_ferr() 1528 v3sigmalapl2[0] = 0.0e0; in func_pol() 1531 v3sigmalapl2[1] = 0.0e0; in func_pol() 1534 v3sigmalapl2[2] = 0.0e0; in func_pol() 1537 v3sigmalapl2[3] = 0.0e0; in func_pol() 1540 v3sigmalapl2[4] = 0.0e0; in func_pol() 1543 v3sigmalapl2[5] = 0.0e0; in func_pol() 1546 v3sigmalapl2[6] = 0.0e0; in func_pol() 1549 v3sigmalapl2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_xc_zlp.c | 213 v3sigmalapl2[0] = 0.0e0; in func_unpol() 559 v3sigmalapl2[0] = 0.0e0; in func_ferr() 1624 v3sigmalapl2[0] = 0.0e0; in func_pol() 1627 v3sigmalapl2[1] = 0.0e0; in func_pol() 1630 v3sigmalapl2[2] = 0.0e0; in func_pol() 1633 v3sigmalapl2[3] = 0.0e0; in func_pol() 1636 v3sigmalapl2[4] = 0.0e0; in func_pol() 1639 v3sigmalapl2[5] = 0.0e0; in func_pol() 1642 v3sigmalapl2[6] = 0.0e0; in func_pol() 1645 v3sigmalapl2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_gdme.c | 199 v3sigmalapl2[0] = 0.0e0; in func_unpol() 528 v3sigmalapl2[0] = 0.0e0; in func_ferr() 1869 v3sigmalapl2[0] = 0.0e0; in func_pol() 1872 v3sigmalapl2[1] = 0.0e0; in func_pol() 1875 v3sigmalapl2[2] = 0.0e0; in func_pol() 1878 v3sigmalapl2[3] = 0.0e0; in func_pol() 1881 v3sigmalapl2[4] = 0.0e0; in func_pol() 1884 v3sigmalapl2[5] = 0.0e0; in func_pol() 1887 v3sigmalapl2[6] = 0.0e0; in func_pol() 1890 v3sigmalapl2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_lta.c | 197 v3sigmalapl2[0] = 0.0e0; in func_unpol() 527 v3sigmalapl2[0] = 0.0e0; in func_ferr() 1859 v3sigmalapl2[0] = 0.0e0; in func_pol() 1862 v3sigmalapl2[1] = 0.0e0; in func_pol() 1865 v3sigmalapl2[2] = 0.0e0; in func_pol() 1868 v3sigmalapl2[3] = 0.0e0; in func_pol() 1871 v3sigmalapl2[4] = 0.0e0; in func_pol() 1874 v3sigmalapl2[5] = 0.0e0; in func_pol() 1877 v3sigmalapl2[6] = 0.0e0; in func_pol() 1880 v3sigmalapl2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_rlda.c | 258 v3sigmalapl2[0] = 0.0e0; in func_unpol() 686 v3sigmalapl2[0] = 0.0e0; in func_ferr() 2116 v3sigmalapl2[0] = 0.0e0; in func_pol() 2119 v3sigmalapl2[1] = 0.0e0; in func_pol() 2122 v3sigmalapl2[2] = 0.0e0; in func_pol() 2125 v3sigmalapl2[3] = 0.0e0; in func_pol() 2128 v3sigmalapl2[4] = 0.0e0; in func_pol() 2131 v3sigmalapl2[5] = 0.0e0; in func_pol() 2134 v3sigmalapl2[6] = 0.0e0; in func_pol() 2137 v3sigmalapl2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_c_cs.c | 222 v3sigmalapl2[0] = 0.0e0; in func_unpol() 483 v3sigmalapl2[0] = 0.0e0; in func_ferr() 1994 v3sigmalapl2[0] = 0.0e0; in func_pol() 1997 v3sigmalapl2[1] = 0.0e0; in func_pol() 2000 v3sigmalapl2[2] = 0.0e0; in func_pol() 2003 v3sigmalapl2[3] = 0.0e0; in func_pol() 2006 v3sigmalapl2[4] = 0.0e0; in func_pol() 2009 v3sigmalapl2[5] = 0.0e0; in func_pol() 2012 v3sigmalapl2[6] = 0.0e0; in func_pol() 2015 v3sigmalapl2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_2d_js17.c | 269 v3sigmalapl2[0] = 0.0e0; in func_unpol() 680 v3sigmalapl2[0] = 0.0e0; in func_ferr() 2173 v3sigmalapl2[0] = 0.0e0; in func_pol() 2176 v3sigmalapl2[1] = 0.0e0; in func_pol() 2179 v3sigmalapl2[2] = 0.0e0; in func_pol() 2182 v3sigmalapl2[3] = 0.0e0; in func_pol() 2185 v3sigmalapl2[4] = 0.0e0; in func_pol() 2188 v3sigmalapl2[5] = 0.0e0; in func_pol() 2191 v3sigmalapl2[6] = 0.0e0; in func_pol() 2194 v3sigmalapl2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_gvt4.c | 402 v3sigmalapl2[0] = 0.0e0; in func_unpol() 1001 v3sigmalapl2[0] = 0.0e0; in func_ferr() 2732 v3sigmalapl2[0] = 0.0e0; in func_pol() 2735 v3sigmalapl2[1] = 0.0e0; in func_pol() 2738 v3sigmalapl2[2] = 0.0e0; in func_pol() 2741 v3sigmalapl2[3] = 0.0e0; in func_pol() 2744 v3sigmalapl2[4] = 0.0e0; in func_pol() 2747 v3sigmalapl2[5] = 0.0e0; in func_pol() 2750 v3sigmalapl2[6] = 0.0e0; in func_pol() 2753 v3sigmalapl2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_pkzb.c | 342 v3sigmalapl2[0] = 0.0e0; in func_unpol() 832 v3sigmalapl2[0] = 0.0e0; in func_ferr() 2617 v3sigmalapl2[0] = 0.0e0; in func_pol() 2620 v3sigmalapl2[1] = 0.0e0; in func_pol() 2623 v3sigmalapl2[2] = 0.0e0; in func_pol() 2626 v3sigmalapl2[3] = 0.0e0; in func_pol() 2629 v3sigmalapl2[4] = 0.0e0; in func_pol() 2632 v3sigmalapl2[5] = 0.0e0; in func_pol() 2635 v3sigmalapl2[6] = 0.0e0; in func_pol() 2638 v3sigmalapl2[7] = 0.0e0; in func_pol() [all …]
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H A D | hyb_mgga_x_dldf.c | 360 v3sigmalapl2[0] = 0.0e0; in func_unpol() 860 v3sigmalapl2[0] = 0.0e0; in func_ferr() 2812 v3sigmalapl2[0] = 0.0e0; in func_pol() 2815 v3sigmalapl2[1] = 0.0e0; in func_pol() 2818 v3sigmalapl2[2] = 0.0e0; in func_pol() 2821 v3sigmalapl2[3] = 0.0e0; in func_pol() 2824 v3sigmalapl2[4] = 0.0e0; in func_pol() 2827 v3sigmalapl2[5] = 0.0e0; in func_pol() 2830 v3sigmalapl2[6] = 0.0e0; in func_pol() 2833 v3sigmalapl2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_xc_cc06.c | 314 v3sigmalapl2[0] = 0.0e0; in func_unpol() 779 v3sigmalapl2[0] = 0.0e0; in func_ferr() 2578 v3sigmalapl2[0] = 0.0e0; in func_pol() 2581 v3sigmalapl2[1] = 0.0e0; in func_pol() 2584 v3sigmalapl2[2] = 0.0e0; in func_pol() 2587 v3sigmalapl2[3] = 0.0e0; in func_pol() 2590 v3sigmalapl2[4] = 0.0e0; in func_pol() 2593 v3sigmalapl2[5] = 0.0e0; in func_pol() 2596 v3sigmalapl2[6] = 0.0e0; in func_pol() 2599 v3sigmalapl2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_tau_hcth.c | 450 v3sigmalapl2[0] = 0.0e0; in func_unpol() 1081 v3sigmalapl2[0] = 0.0e0; in func_ferr() 2928 v3sigmalapl2[0] = 0.0e0; in func_pol() 2931 v3sigmalapl2[1] = 0.0e0; in func_pol() 2934 v3sigmalapl2[2] = 0.0e0; in func_pol() 2937 v3sigmalapl2[3] = 0.0e0; in func_pol() 2940 v3sigmalapl2[4] = 0.0e0; in func_pol() 2943 v3sigmalapl2[5] = 0.0e0; in func_pol() 2946 v3sigmalapl2[6] = 0.0e0; in func_pol() 2949 v3sigmalapl2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_gx.c | 783 v3sigmalapl2[0] = 0.0e0; in func_unpol() 1909 v3sigmalapl2[0] = 0.0e0; in func_ferr() 4435 v3sigmalapl2[0] = 0.0e0; in func_pol() 4438 v3sigmalapl2[1] = 0.0e0; in func_pol() 4441 v3sigmalapl2[2] = 0.0e0; in func_pol() 4444 v3sigmalapl2[3] = 0.0e0; in func_pol() 4447 v3sigmalapl2[4] = 0.0e0; in func_pol() 4450 v3sigmalapl2[5] = 0.0e0; in func_pol() 4453 v3sigmalapl2[6] = 0.0e0; in func_pol() 4456 v3sigmalapl2[7] = 0.0e0; in func_pol() [all …]
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H A D | hyb_mgga_x_m05.c | 697 v3sigmalapl2[0] = 0.0e0; in func_unpol() 1733 v3sigmalapl2[0] = 0.0e0; in func_ferr() 4544 v3sigmalapl2[0] = 0.0e0; in func_pol() 4547 v3sigmalapl2[1] = 0.0e0; in func_pol() 4550 v3sigmalapl2[2] = 0.0e0; in func_pol() 4553 v3sigmalapl2[3] = 0.0e0; in func_pol() 4556 v3sigmalapl2[4] = 0.0e0; in func_pol() 4559 v3sigmalapl2[5] = 0.0e0; in func_pol() 4562 v3sigmalapl2[6] = 0.0e0; in func_pol() 4565 v3sigmalapl2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_mvs.c | 624 v3sigmalapl2[0] = 0.0e0; in func_unpol() 1499 v3sigmalapl2[0] = 0.0e0; in func_ferr() 4346 v3sigmalapl2[0] = 0.0e0; in func_pol() 4349 v3sigmalapl2[1] = 0.0e0; in func_pol() 4352 v3sigmalapl2[2] = 0.0e0; in func_pol() 4355 v3sigmalapl2[3] = 0.0e0; in func_pol() 4358 v3sigmalapl2[4] = 0.0e0; in func_pol() 4361 v3sigmalapl2[5] = 0.0e0; in func_pol() 4364 v3sigmalapl2[6] = 0.0e0; in func_pol() 4367 v3sigmalapl2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_pbe_gx.c | 846 v3sigmalapl2[0] = 0.0e0; in func_unpol() 2016 v3sigmalapl2[0] = 0.0e0; in func_ferr() 5225 v3sigmalapl2[0] = 0.0e0; in func_pol() 5228 v3sigmalapl2[1] = 0.0e0; in func_pol() 5231 v3sigmalapl2[2] = 0.0e0; in func_pol() 5234 v3sigmalapl2[3] = 0.0e0; in func_pol() 5237 v3sigmalapl2[4] = 0.0e0; in func_pol() 5240 v3sigmalapl2[5] = 0.0e0; in func_pol() 5243 v3sigmalapl2[6] = 0.0e0; in func_pol() 5246 v3sigmalapl2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_m06l.c | 910 v3sigmalapl2[0] = 0.0e0; in func_unpol() 2249 v3sigmalapl2[0] = 0.0e0; in func_ferr() 5259 v3sigmalapl2[0] = 0.0e0; in func_pol() 5262 v3sigmalapl2[1] = 0.0e0; in func_pol() 5265 v3sigmalapl2[2] = 0.0e0; in func_pol() 5268 v3sigmalapl2[3] = 0.0e0; in func_pol() 5271 v3sigmalapl2[4] = 0.0e0; in func_pol() 5274 v3sigmalapl2[5] = 0.0e0; in func_pol() 5277 v3sigmalapl2[6] = 0.0e0; in func_pol() 5280 v3sigmalapl2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_mvsb.c | 775 v3sigmalapl2[0] = 0.0e0; in func_unpol() 1871 v3sigmalapl2[0] = 0.0e0; in func_ferr() 5119 v3sigmalapl2[0] = 0.0e0; in func_pol() 5122 v3sigmalapl2[1] = 0.0e0; in func_pol() 5125 v3sigmalapl2[2] = 0.0e0; in func_pol() 5128 v3sigmalapl2[3] = 0.0e0; in func_pol() 5131 v3sigmalapl2[4] = 0.0e0; in func_pol() 5134 v3sigmalapl2[5] = 0.0e0; in func_pol() 5137 v3sigmalapl2[6] = 0.0e0; in func_pol() 5140 v3sigmalapl2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_ms.c | 877 v3sigmalapl2[0] = 0.0e0; in func_unpol() 2213 v3sigmalapl2[0] = 0.0e0; in func_ferr() 5122 v3sigmalapl2[0] = 0.0e0; in func_pol() 5125 v3sigmalapl2[1] = 0.0e0; in func_pol() 5128 v3sigmalapl2[2] = 0.0e0; in func_pol() 5131 v3sigmalapl2[3] = 0.0e0; in func_pol() 5134 v3sigmalapl2[4] = 0.0e0; in func_pol() 5137 v3sigmalapl2[5] = 0.0e0; in func_pol() 5140 v3sigmalapl2[6] = 0.0e0; in func_pol() 5143 v3sigmalapl2[7] = 0.0e0; in func_pol() [all …]
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