/dports/science/libxc/libxc-5.0.0/src/ |
H A D | mgga.c | 110 assert(v3sigma2lapl != NULL); in xc_mgga() 133 libxc_memset(v3sigma2lapl, 0, dim->v3sigma2lapl *np*sizeof(double)); in xc_mgga() 308 … double *v3sigma2lapl, double *v3sigma2tau, double *v3sigmalapl2, double *v3sigmalapltau, in xc_mgga_exc_vxc_fxc_kxc() argument 315 v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, in xc_mgga_exc_vxc_fxc_kxc() 334 … double *v3sigma2lapl, double *v3sigma2tau, double *v3sigmalapl2, double *v3sigmalapltau, in xc_mgga_vxc_fxc_kxc() argument 341 v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, in xc_mgga_vxc_fxc_kxc() 392 double *v3sigma3, double *v3sigma2lapl, double *v3sigma2tau, in xc_mgga_kxc() argument 399 v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, 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() 305 dim->v3sigma2lapl = 6*2; in internal_counters_set_mgga() 555 *v3sigma2lapl += pos*dim->v3sigma2lapl + offset; in internal_counters_mgga_random() 649 *v3sigma2lapl += dim->v3sigma2lapl + offset; in internal_counters_mgga_next() 743 *v3sigma2lapl -= dim->v3sigma2lapl + offset; in internal_counters_mgga_prev()
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H A D | libxc_master.F90 | 613 v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, & 678 v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, & 719 v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, & 749 v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, & 1315 v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, & argument 1350 v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, & 1402 v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, & argument 1421 v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, & 1455 v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, & argument 1474 v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, & [all …]
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H A D | xc.h | 100 P_ v3rhotau2, P_ v3sigma3, P_ v3sigma2lapl, P_ v3sigma2tau, \ 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 | 224 v3sigma2lapl_ = (double *) libxc_malloc(sizeof(double)*np*dim->v3sigma2lapl); in xc_mix_func() 374 sum_var(v3sigma2lapl); in xc_mix_func()
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/dports/science/elk/elk-7.2.42/src/ |
H A D | libxcf90.f90 | 1208 v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, & 1273 v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, & 1314 v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, & 1344 v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, & 1962 v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, & argument 1997 v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, & 2049 v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, & argument 2068 v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, & 2102 v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, & argument 2121 v3rhosigmatau, v3rholapl2, v3rholapltau, v3rhotau2, v3sigma3, v3sigma2lapl, & [all …]
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/dports/science/libxc/libxc-5.0.0/src/maple2c/mgga_exc/ |
H A D | mgga_xc_lp90.c | 178 v3sigma2lapl[0] = 0.0e0; in func_unpol() 493 v3sigma2lapl[0] = 0.0e0; in func_ferr() 1456 v3sigma2lapl[0] = 0.0e0; in func_pol() 1459 v3sigma2lapl[1] = 0.0e0; in func_pol() 1462 v3sigma2lapl[2] = 0.0e0; in func_pol() 1465 v3sigma2lapl[3] = 0.0e0; in func_pol() 1468 v3sigma2lapl[4] = 0.0e0; in func_pol() 1471 v3sigma2lapl[5] = 0.0e0; in func_pol() 1474 v3sigma2lapl[6] = 0.0e0; in func_pol() 1477 v3sigma2lapl[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_xc_zlp.c | 207 v3sigma2lapl[0] = 0.0e0; in func_unpol() 553 v3sigma2lapl[0] = 0.0e0; in func_ferr() 1552 v3sigma2lapl[0] = 0.0e0; in func_pol() 1555 v3sigma2lapl[1] = 0.0e0; in func_pol() 1558 v3sigma2lapl[2] = 0.0e0; in func_pol() 1561 v3sigma2lapl[3] = 0.0e0; in func_pol() 1564 v3sigma2lapl[4] = 0.0e0; in func_pol() 1567 v3sigma2lapl[5] = 0.0e0; in func_pol() 1570 v3sigma2lapl[6] = 0.0e0; in func_pol() 1573 v3sigma2lapl[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_gdme.c | 193 v3sigma2lapl[0] = 0.0e0; in func_unpol() 522 v3sigma2lapl[0] = 0.0e0; in func_ferr() 1797 v3sigma2lapl[0] = 0.0e0; in func_pol() 1800 v3sigma2lapl[1] = 0.0e0; in func_pol() 1803 v3sigma2lapl[2] = 0.0e0; in func_pol() 1806 v3sigma2lapl[3] = 0.0e0; in func_pol() 1809 v3sigma2lapl[4] = 0.0e0; in func_pol() 1812 v3sigma2lapl[5] = 0.0e0; in func_pol() 1815 v3sigma2lapl[6] = 0.0e0; in func_pol() 1818 v3sigma2lapl[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_lta.c | 191 v3sigma2lapl[0] = 0.0e0; in func_unpol() 521 v3sigma2lapl[0] = 0.0e0; in func_ferr() 1787 v3sigma2lapl[0] = 0.0e0; in func_pol() 1790 v3sigma2lapl[1] = 0.0e0; in func_pol() 1793 v3sigma2lapl[2] = 0.0e0; in func_pol() 1796 v3sigma2lapl[3] = 0.0e0; in func_pol() 1799 v3sigma2lapl[4] = 0.0e0; in func_pol() 1802 v3sigma2lapl[5] = 0.0e0; in func_pol() 1805 v3sigma2lapl[6] = 0.0e0; in func_pol() 1808 v3sigma2lapl[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_rlda.c | 252 v3sigma2lapl[0] = 0.0e0; in func_unpol() 680 v3sigma2lapl[0] = 0.0e0; in func_ferr() 2044 v3sigma2lapl[0] = 0.0e0; in func_pol() 2047 v3sigma2lapl[1] = 0.0e0; in func_pol() 2050 v3sigma2lapl[2] = 0.0e0; in func_pol() 2053 v3sigma2lapl[3] = 0.0e0; in func_pol() 2056 v3sigma2lapl[4] = 0.0e0; in func_pol() 2059 v3sigma2lapl[5] = 0.0e0; in func_pol() 2062 v3sigma2lapl[6] = 0.0e0; in func_pol() 2065 v3sigma2lapl[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_c_cs.c | 216 v3sigma2lapl[0] = 0.0e0; in func_unpol() 477 v3sigma2lapl[0] = 0.0e0; in func_ferr() 1922 v3sigma2lapl[0] = 0.0e0; in func_pol() 1925 v3sigma2lapl[1] = 0.0e0; in func_pol() 1928 v3sigma2lapl[2] = 0.0e0; in func_pol() 1931 v3sigma2lapl[3] = 0.0e0; in func_pol() 1934 v3sigma2lapl[4] = 0.0e0; in func_pol() 1937 v3sigma2lapl[5] = 0.0e0; in func_pol() 1940 v3sigma2lapl[6] = 0.0e0; in func_pol() 1943 v3sigma2lapl[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_2d_js17.c | 261 v3sigma2lapl[0] = 0.0e0; in func_unpol() 673 v3sigma2lapl[0] = 0.0e0; in func_ferr() 2097 v3sigma2lapl[0] = 0.0e0; in func_pol() 2100 v3sigma2lapl[1] = 0.0e0; in func_pol() 2103 v3sigma2lapl[2] = 0.0e0; in func_pol() 2106 v3sigma2lapl[3] = 0.0e0; in func_pol() 2109 v3sigma2lapl[4] = 0.0e0; in func_pol() 2112 v3sigma2lapl[5] = 0.0e0; in func_pol() 2115 v3sigma2lapl[6] = 0.0e0; in func_pol() 2118 v3sigma2lapl[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_gvt4.c | 389 v3sigma2lapl[0] = 0.0e0; in func_unpol() 988 v3sigma2lapl[0] = 0.0e0; in func_ferr() 2646 v3sigma2lapl[0] = 0.0e0; in func_pol() 2649 v3sigma2lapl[1] = 0.0e0; in func_pol() 2652 v3sigma2lapl[2] = 0.0e0; in func_pol() 2655 v3sigma2lapl[3] = 0.0e0; in func_pol() 2658 v3sigma2lapl[4] = 0.0e0; in func_pol() 2661 v3sigma2lapl[5] = 0.0e0; in func_pol() 2664 v3sigma2lapl[6] = 0.0e0; in func_pol() 2667 v3sigma2lapl[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_pkzb.c | 331 v3sigma2lapl[0] = 0.0e0; in func_unpol() 822 v3sigma2lapl[0] = 0.0e0; in func_ferr() 2531 v3sigma2lapl[0] = 0.0e0; in func_pol() 2534 v3sigma2lapl[1] = 0.0e0; in func_pol() 2537 v3sigma2lapl[2] = 0.0e0; in func_pol() 2540 v3sigma2lapl[3] = 0.0e0; in func_pol() 2543 v3sigma2lapl[4] = 0.0e0; in func_pol() 2546 v3sigma2lapl[5] = 0.0e0; in func_pol() 2549 v3sigma2lapl[6] = 0.0e0; in func_pol() 2552 v3sigma2lapl[7] = 0.0e0; in func_pol() [all …]
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H A D | hyb_mgga_x_dldf.c | 353 v3sigma2lapl[0] = 0.0e0; in func_unpol() 853 v3sigma2lapl[0] = 0.0e0; in func_ferr() 2738 v3sigma2lapl[0] = 0.0e0; in func_pol() 2741 v3sigma2lapl[1] = 0.0e0; in func_pol() 2744 v3sigma2lapl[2] = 0.0e0; in func_pol() 2747 v3sigma2lapl[3] = 0.0e0; in func_pol() 2750 v3sigma2lapl[4] = 0.0e0; in func_pol() 2753 v3sigma2lapl[5] = 0.0e0; in func_pol() 2756 v3sigma2lapl[6] = 0.0e0; in func_pol() 2759 v3sigma2lapl[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_xc_cc06.c | 308 v3sigma2lapl[0] = 0.0e0; in func_unpol() 773 v3sigma2lapl[0] = 0.0e0; in func_ferr() 2506 v3sigma2lapl[0] = 0.0e0; in func_pol() 2509 v3sigma2lapl[1] = 0.0e0; in func_pol() 2512 v3sigma2lapl[2] = 0.0e0; in func_pol() 2515 v3sigma2lapl[3] = 0.0e0; in func_pol() 2518 v3sigma2lapl[4] = 0.0e0; in func_pol() 2521 v3sigma2lapl[5] = 0.0e0; in func_pol() 2524 v3sigma2lapl[6] = 0.0e0; in func_pol() 2527 v3sigma2lapl[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_tau_hcth.c | 443 v3sigma2lapl[0] = 0.0e0; in func_unpol() 1073 v3sigma2lapl[0] = 0.0e0; in func_ferr() 2854 v3sigma2lapl[0] = 0.0e0; in func_pol() 2857 v3sigma2lapl[1] = 0.0e0; in func_pol() 2860 v3sigma2lapl[2] = 0.0e0; in func_pol() 2863 v3sigma2lapl[3] = 0.0e0; in func_pol() 2866 v3sigma2lapl[4] = 0.0e0; in func_pol() 2869 v3sigma2lapl[5] = 0.0e0; in func_pol() 2872 v3sigma2lapl[6] = 0.0e0; in func_pol() 2875 v3sigma2lapl[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_gx.c | 750 v3sigma2lapl[0] = 0.0e0; in func_unpol() 1880 v3sigma2lapl[0] = 0.0e0; in func_ferr() 4317 v3sigma2lapl[0] = 0.0e0; in func_pol() 4320 v3sigma2lapl[1] = 0.0e0; in func_pol() 4323 v3sigma2lapl[2] = 0.0e0; in func_pol() 4326 v3sigma2lapl[3] = 0.0e0; in func_pol() 4329 v3sigma2lapl[4] = 0.0e0; in func_pol() 4332 v3sigma2lapl[5] = 0.0e0; in func_pol() 4335 v3sigma2lapl[6] = 0.0e0; in func_pol() 4338 v3sigma2lapl[7] = 0.0e0; in func_pol() [all …]
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H A D | hyb_mgga_x_m05.c | 690 v3sigma2lapl[0] = 0.0e0; in func_unpol() 1726 v3sigma2lapl[0] = 0.0e0; in func_ferr() 4470 v3sigma2lapl[0] = 0.0e0; in func_pol() 4473 v3sigma2lapl[1] = 0.0e0; in func_pol() 4476 v3sigma2lapl[2] = 0.0e0; in func_pol() 4479 v3sigma2lapl[3] = 0.0e0; in func_pol() 4482 v3sigma2lapl[4] = 0.0e0; in func_pol() 4485 v3sigma2lapl[5] = 0.0e0; in func_pol() 4488 v3sigma2lapl[6] = 0.0e0; in func_pol() 4491 v3sigma2lapl[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_mvs.c | 606 v3sigma2lapl[0] = 0.0e0; in func_unpol() 1483 v3sigma2lapl[0] = 0.0e0; in func_ferr() 4250 v3sigma2lapl[0] = 0.0e0; in func_pol() 4253 v3sigma2lapl[1] = 0.0e0; in func_pol() 4256 v3sigma2lapl[2] = 0.0e0; in func_pol() 4259 v3sigma2lapl[3] = 0.0e0; in func_pol() 4262 v3sigma2lapl[4] = 0.0e0; in func_pol() 4265 v3sigma2lapl[5] = 0.0e0; in func_pol() 4268 v3sigma2lapl[6] = 0.0e0; in func_pol() 4271 v3sigma2lapl[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_pbe_gx.c | 813 v3sigma2lapl[0] = 0.0e0; in func_unpol() 1986 v3sigma2lapl[0] = 0.0e0; in func_ferr() 5105 v3sigma2lapl[0] = 0.0e0; in func_pol() 5108 v3sigma2lapl[1] = 0.0e0; in func_pol() 5111 v3sigma2lapl[2] = 0.0e0; in func_pol() 5114 v3sigma2lapl[3] = 0.0e0; in func_pol() 5117 v3sigma2lapl[4] = 0.0e0; in func_pol() 5120 v3sigma2lapl[5] = 0.0e0; in func_pol() 5123 v3sigma2lapl[6] = 0.0e0; in func_pol() 5126 v3sigma2lapl[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_m06l.c | 891 v3sigma2lapl[0] = 0.0e0; in func_unpol() 2230 v3sigma2lapl[0] = 0.0e0; in func_ferr() 5159 v3sigma2lapl[0] = 0.0e0; in func_pol() 5162 v3sigma2lapl[1] = 0.0e0; in func_pol() 5165 v3sigma2lapl[2] = 0.0e0; in func_pol() 5168 v3sigma2lapl[3] = 0.0e0; in func_pol() 5171 v3sigma2lapl[4] = 0.0e0; in func_pol() 5174 v3sigma2lapl[5] = 0.0e0; in func_pol() 5177 v3sigma2lapl[6] = 0.0e0; in func_pol() 5180 v3sigma2lapl[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_mvsb.c | 754 v3sigma2lapl[0] = 0.0e0; in func_unpol() 1850 v3sigma2lapl[0] = 0.0e0; in func_ferr() 5013 v3sigma2lapl[0] = 0.0e0; in func_pol() 5016 v3sigma2lapl[1] = 0.0e0; in func_pol() 5019 v3sigma2lapl[2] = 0.0e0; in func_pol() 5022 v3sigma2lapl[3] = 0.0e0; in func_pol() 5025 v3sigma2lapl[4] = 0.0e0; in func_pol() 5028 v3sigma2lapl[5] = 0.0e0; in func_pol() 5031 v3sigma2lapl[6] = 0.0e0; in func_pol() 5034 v3sigma2lapl[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_ms.c | 838 v3sigma2lapl[0] = 0.0e0; in func_unpol() 2171 v3sigma2lapl[0] = 0.0e0; in func_ferr() 4976 v3sigma2lapl[0] = 0.0e0; in func_pol() 4979 v3sigma2lapl[1] = 0.0e0; in func_pol() 4982 v3sigma2lapl[2] = 0.0e0; in func_pol() 4985 v3sigma2lapl[3] = 0.0e0; in func_pol() 4988 v3sigma2lapl[4] = 0.0e0; in func_pol() 4991 v3sigma2lapl[5] = 0.0e0; in func_pol() 4994 v3sigma2lapl[6] = 0.0e0; in func_pol() 4997 v3sigma2lapl[7] = 0.0e0; in func_pol() [all …]
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