/dports/science/libxc/libxc-5.0.0/src/ |
H A D | mgga.c | 112 assert(v3sigmalapltau != NULL); in xc_mgga() 135 libxc_memset(v3sigmalapltau, 0, dim->v3sigmalapltau*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 | 276 dim->v3rhosigmalapl = dim->v3rhosigmatau = dim->v3sigmalapltau = 1; in internal_counters_set_mgga() 308 dim->v3sigmalapltau = 3*2*2; in internal_counters_set_mgga() 557 *v3sigmalapltau += pos*dim->v3sigmalapltau + offset; in internal_counters_mgga_random() 651 *v3sigmalapltau += dim->v3sigmalapltau + offset; in internal_counters_mgga_next() 745 *v3sigmalapltau -= dim->v3sigmalapltau + 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 | 227 v3sigmalapltau_ = (double *) libxc_malloc(sizeof(double)*np*dim->v3sigmalapltau); in xc_mix_func() 376 sum_var(v3sigmalapltau); 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 | 187 v3sigmalapltau[0] = 0.0e0; in func_unpol() 502 v3sigmalapltau[0] = 0.0e0; in func_ferr() 1555 v3sigmalapltau[0] = 0.0e0; in func_pol() 1558 v3sigmalapltau[1] = 0.0e0; in func_pol() 1561 v3sigmalapltau[2] = 0.0e0; in func_pol() 1564 v3sigmalapltau[3] = 0.0e0; in func_pol() 1567 v3sigmalapltau[4] = 0.0e0; in func_pol() 1570 v3sigmalapltau[5] = 0.0e0; in func_pol() 1573 v3sigmalapltau[6] = 0.0e0; in func_pol() 1576 v3sigmalapltau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_xc_zlp.c | 216 v3sigmalapltau[0] = 0.0e0; in func_unpol() 562 v3sigmalapltau[0] = 0.0e0; in func_ferr() 1651 v3sigmalapltau[0] = 0.0e0; in func_pol() 1654 v3sigmalapltau[1] = 0.0e0; in func_pol() 1657 v3sigmalapltau[2] = 0.0e0; in func_pol() 1660 v3sigmalapltau[3] = 0.0e0; in func_pol() 1663 v3sigmalapltau[4] = 0.0e0; in func_pol() 1666 v3sigmalapltau[5] = 0.0e0; in func_pol() 1669 v3sigmalapltau[6] = 0.0e0; in func_pol() 1672 v3sigmalapltau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_gdme.c | 202 v3sigmalapltau[0] = 0.0e0; in func_unpol() 531 v3sigmalapltau[0] = 0.0e0; in func_ferr() 1896 v3sigmalapltau[0] = 0.0e0; in func_pol() 1899 v3sigmalapltau[1] = 0.0e0; in func_pol() 1902 v3sigmalapltau[2] = 0.0e0; in func_pol() 1905 v3sigmalapltau[3] = 0.0e0; in func_pol() 1908 v3sigmalapltau[4] = 0.0e0; in func_pol() 1911 v3sigmalapltau[5] = 0.0e0; in func_pol() 1914 v3sigmalapltau[6] = 0.0e0; in func_pol() 1917 v3sigmalapltau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_lta.c | 200 v3sigmalapltau[0] = 0.0e0; in func_unpol() 530 v3sigmalapltau[0] = 0.0e0; in func_ferr() 1886 v3sigmalapltau[0] = 0.0e0; in func_pol() 1889 v3sigmalapltau[1] = 0.0e0; in func_pol() 1892 v3sigmalapltau[2] = 0.0e0; in func_pol() 1895 v3sigmalapltau[3] = 0.0e0; in func_pol() 1898 v3sigmalapltau[4] = 0.0e0; in func_pol() 1901 v3sigmalapltau[5] = 0.0e0; in func_pol() 1904 v3sigmalapltau[6] = 0.0e0; in func_pol() 1907 v3sigmalapltau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_rlda.c | 261 v3sigmalapltau[0] = 0.0e0; in func_unpol() 689 v3sigmalapltau[0] = 0.0e0; in func_ferr() 2143 v3sigmalapltau[0] = 0.0e0; in func_pol() 2146 v3sigmalapltau[1] = 0.0e0; in func_pol() 2149 v3sigmalapltau[2] = 0.0e0; in func_pol() 2152 v3sigmalapltau[3] = 0.0e0; in func_pol() 2155 v3sigmalapltau[4] = 0.0e0; in func_pol() 2158 v3sigmalapltau[5] = 0.0e0; in func_pol() 2161 v3sigmalapltau[6] = 0.0e0; in func_pol() 2164 v3sigmalapltau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_c_cs.c | 225 v3sigmalapltau[0] = 0.0e0; in func_unpol() 486 v3sigmalapltau[0] = 0.0e0; in func_ferr() 2021 v3sigmalapltau[0] = 0.0e0; in func_pol() 2024 v3sigmalapltau[1] = 0.0e0; in func_pol() 2027 v3sigmalapltau[2] = 0.0e0; in func_pol() 2030 v3sigmalapltau[3] = 0.0e0; in func_pol() 2033 v3sigmalapltau[4] = 0.0e0; in func_pol() 2036 v3sigmalapltau[5] = 0.0e0; in func_pol() 2039 v3sigmalapltau[6] = 0.0e0; in func_pol() 2042 v3sigmalapltau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_2d_js17.c | 272 v3sigmalapltau[0] = 0.0e0; in func_unpol() 683 v3sigmalapltau[0] = 0.0e0; in func_ferr() 2200 v3sigmalapltau[0] = 0.0e0; in func_pol() 2203 v3sigmalapltau[1] = 0.0e0; in func_pol() 2206 v3sigmalapltau[2] = 0.0e0; in func_pol() 2209 v3sigmalapltau[3] = 0.0e0; in func_pol() 2212 v3sigmalapltau[4] = 0.0e0; in func_pol() 2215 v3sigmalapltau[5] = 0.0e0; in func_pol() 2218 v3sigmalapltau[6] = 0.0e0; in func_pol() 2221 v3sigmalapltau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_gvt4.c | 405 v3sigmalapltau[0] = 0.0e0; in func_unpol() 1004 v3sigmalapltau[0] = 0.0e0; in func_ferr() 2759 v3sigmalapltau[0] = 0.0e0; in func_pol() 2762 v3sigmalapltau[1] = 0.0e0; in func_pol() 2765 v3sigmalapltau[2] = 0.0e0; in func_pol() 2768 v3sigmalapltau[3] = 0.0e0; in func_pol() 2771 v3sigmalapltau[4] = 0.0e0; in func_pol() 2774 v3sigmalapltau[5] = 0.0e0; in func_pol() 2777 v3sigmalapltau[6] = 0.0e0; in func_pol() 2780 v3sigmalapltau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_pkzb.c | 345 v3sigmalapltau[0] = 0.0e0; in func_unpol() 835 v3sigmalapltau[0] = 0.0e0; in func_ferr() 2644 v3sigmalapltau[0] = 0.0e0; in func_pol() 2647 v3sigmalapltau[1] = 0.0e0; in func_pol() 2650 v3sigmalapltau[2] = 0.0e0; in func_pol() 2653 v3sigmalapltau[3] = 0.0e0; in func_pol() 2656 v3sigmalapltau[4] = 0.0e0; in func_pol() 2659 v3sigmalapltau[5] = 0.0e0; in func_pol() 2662 v3sigmalapltau[6] = 0.0e0; in func_pol() 2665 v3sigmalapltau[7] = 0.0e0; in func_pol() [all …]
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H A D | hyb_mgga_x_dldf.c | 363 v3sigmalapltau[0] = 0.0e0; in func_unpol() 863 v3sigmalapltau[0] = 0.0e0; in func_ferr() 2839 v3sigmalapltau[0] = 0.0e0; in func_pol() 2842 v3sigmalapltau[1] = 0.0e0; in func_pol() 2845 v3sigmalapltau[2] = 0.0e0; in func_pol() 2848 v3sigmalapltau[3] = 0.0e0; in func_pol() 2851 v3sigmalapltau[4] = 0.0e0; in func_pol() 2854 v3sigmalapltau[5] = 0.0e0; in func_pol() 2857 v3sigmalapltau[6] = 0.0e0; in func_pol() 2860 v3sigmalapltau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_xc_cc06.c | 317 v3sigmalapltau[0] = 0.0e0; in func_unpol() 782 v3sigmalapltau[0] = 0.0e0; in func_ferr() 2605 v3sigmalapltau[0] = 0.0e0; in func_pol() 2608 v3sigmalapltau[1] = 0.0e0; in func_pol() 2611 v3sigmalapltau[2] = 0.0e0; in func_pol() 2614 v3sigmalapltau[3] = 0.0e0; in func_pol() 2617 v3sigmalapltau[4] = 0.0e0; in func_pol() 2620 v3sigmalapltau[5] = 0.0e0; in func_pol() 2623 v3sigmalapltau[6] = 0.0e0; in func_pol() 2626 v3sigmalapltau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_tau_hcth.c | 453 v3sigmalapltau[0] = 0.0e0; in func_unpol() 1084 v3sigmalapltau[0] = 0.0e0; in func_ferr() 2955 v3sigmalapltau[0] = 0.0e0; in func_pol() 2958 v3sigmalapltau[1] = 0.0e0; in func_pol() 2961 v3sigmalapltau[2] = 0.0e0; in func_pol() 2964 v3sigmalapltau[3] = 0.0e0; in func_pol() 2967 v3sigmalapltau[4] = 0.0e0; in func_pol() 2970 v3sigmalapltau[5] = 0.0e0; in func_pol() 2973 v3sigmalapltau[6] = 0.0e0; in func_pol() 2976 v3sigmalapltau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_gx.c | 786 v3sigmalapltau[0] = 0.0e0; in func_unpol() 1912 v3sigmalapltau[0] = 0.0e0; in func_ferr() 4462 v3sigmalapltau[0] = 0.0e0; in func_pol() 4465 v3sigmalapltau[1] = 0.0e0; in func_pol() 4468 v3sigmalapltau[2] = 0.0e0; in func_pol() 4471 v3sigmalapltau[3] = 0.0e0; in func_pol() 4474 v3sigmalapltau[4] = 0.0e0; in func_pol() 4477 v3sigmalapltau[5] = 0.0e0; in func_pol() 4480 v3sigmalapltau[6] = 0.0e0; in func_pol() 4483 v3sigmalapltau[7] = 0.0e0; in func_pol() [all …]
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H A D | hyb_mgga_x_m05.c | 700 v3sigmalapltau[0] = 0.0e0; in func_unpol() 1736 v3sigmalapltau[0] = 0.0e0; in func_ferr() 4571 v3sigmalapltau[0] = 0.0e0; in func_pol() 4574 v3sigmalapltau[1] = 0.0e0; in func_pol() 4577 v3sigmalapltau[2] = 0.0e0; in func_pol() 4580 v3sigmalapltau[3] = 0.0e0; in func_pol() 4583 v3sigmalapltau[4] = 0.0e0; in func_pol() 4586 v3sigmalapltau[5] = 0.0e0; in func_pol() 4589 v3sigmalapltau[6] = 0.0e0; in func_pol() 4592 v3sigmalapltau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_mvs.c | 627 v3sigmalapltau[0] = 0.0e0; in func_unpol() 1502 v3sigmalapltau[0] = 0.0e0; in func_ferr() 4373 v3sigmalapltau[0] = 0.0e0; in func_pol() 4376 v3sigmalapltau[1] = 0.0e0; in func_pol() 4379 v3sigmalapltau[2] = 0.0e0; in func_pol() 4382 v3sigmalapltau[3] = 0.0e0; in func_pol() 4385 v3sigmalapltau[4] = 0.0e0; in func_pol() 4388 v3sigmalapltau[5] = 0.0e0; in func_pol() 4391 v3sigmalapltau[6] = 0.0e0; in func_pol() 4394 v3sigmalapltau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_pbe_gx.c | 849 v3sigmalapltau[0] = 0.0e0; in func_unpol() 2019 v3sigmalapltau[0] = 0.0e0; in func_ferr() 5252 v3sigmalapltau[0] = 0.0e0; in func_pol() 5255 v3sigmalapltau[1] = 0.0e0; in func_pol() 5258 v3sigmalapltau[2] = 0.0e0; in func_pol() 5261 v3sigmalapltau[3] = 0.0e0; in func_pol() 5264 v3sigmalapltau[4] = 0.0e0; in func_pol() 5267 v3sigmalapltau[5] = 0.0e0; in func_pol() 5270 v3sigmalapltau[6] = 0.0e0; in func_pol() 5273 v3sigmalapltau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_m06l.c | 913 v3sigmalapltau[0] = 0.0e0; in func_unpol() 2252 v3sigmalapltau[0] = 0.0e0; in func_ferr() 5286 v3sigmalapltau[0] = 0.0e0; in func_pol() 5289 v3sigmalapltau[1] = 0.0e0; in func_pol() 5292 v3sigmalapltau[2] = 0.0e0; in func_pol() 5295 v3sigmalapltau[3] = 0.0e0; in func_pol() 5298 v3sigmalapltau[4] = 0.0e0; in func_pol() 5301 v3sigmalapltau[5] = 0.0e0; in func_pol() 5304 v3sigmalapltau[6] = 0.0e0; in func_pol() 5307 v3sigmalapltau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_mvsb.c | 778 v3sigmalapltau[0] = 0.0e0; in func_unpol() 1874 v3sigmalapltau[0] = 0.0e0; in func_ferr() 5146 v3sigmalapltau[0] = 0.0e0; in func_pol() 5149 v3sigmalapltau[1] = 0.0e0; in func_pol() 5152 v3sigmalapltau[2] = 0.0e0; in func_pol() 5155 v3sigmalapltau[3] = 0.0e0; in func_pol() 5158 v3sigmalapltau[4] = 0.0e0; in func_pol() 5161 v3sigmalapltau[5] = 0.0e0; in func_pol() 5164 v3sigmalapltau[6] = 0.0e0; in func_pol() 5167 v3sigmalapltau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_ms.c | 880 v3sigmalapltau[0] = 0.0e0; in func_unpol() 2216 v3sigmalapltau[0] = 0.0e0; in func_ferr() 5149 v3sigmalapltau[0] = 0.0e0; in func_pol() 5152 v3sigmalapltau[1] = 0.0e0; in func_pol() 5155 v3sigmalapltau[2] = 0.0e0; in func_pol() 5158 v3sigmalapltau[3] = 0.0e0; in func_pol() 5161 v3sigmalapltau[4] = 0.0e0; in func_pol() 5164 v3sigmalapltau[5] = 0.0e0; in func_pol() 5167 v3sigmalapltau[6] = 0.0e0; in func_pol() 5170 v3sigmalapltau[7] = 0.0e0; in func_pol() [all …]
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