/dports/science/libxc/libxc-5.0.0/src/ |
H A D | util.c | 282 dim->v4rholapl3 = dim->v4rholapl2tau = dim->v4rholapltau2 = dim->v4rhotau3 = 1; in internal_counters_set_mgga() 329 dim->v4rholapl2tau = 2*3*2; in internal_counters_set_mgga() 580 *v4rholapl2tau += pos*dim->v4rholapl2tau + offset; in internal_counters_mgga_random() 674 *v4rholapl2tau += dim->v4rholapl2tau + offset; in internal_counters_mgga_next() 768 *v4rholapl2tau -= dim->v4rholapl2tau + offset; in internal_counters_mgga_prev()
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H A D | mgga.c | 167 assert(v4rholapl2tau != NULL); in xc_mgga() 206 libxc_memset(v4rholapl2tau, 0, dim->v4rholapl2tau *np*sizeof(double)); in xc_mgga() 415 … double *v4rholapl3, double *v4rholapl2tau, double *v4rholapltau2, double *v4rhotau3, in xc_mgga_lxc() argument 429 v4rholapl3, v4rholapl2tau, v4rholapltau2, v4rhotau3, in xc_mgga_lxc()
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H A D | libxc_master.F90 | 619 v4rhosigmatau2, v4rholapl3, v4rholapl2tau, v4rholapltau2, v4rhotau3, v4sigma4, & 640 … v4rhosigmatau2(*), v4rholapl3(*), v4rholapl2tau(*), v4rholapltau2(*), v4rhotau3(*), v4sigma4(*), & local 767 v4rhosigmatau2, v4rholapl3, v4rholapl2tau, v4rholapltau2, v4rhotau3, v4sigma4, & 780 … v4rhosigmatau2(*), v4rholapl3(*), v4rholapl2tau(*), v4rholapltau2(*), v4rhotau3(*), v4sigma4(*), & local 1321 v4rhosigmatau2, v4rholapl3, v4rholapl2tau, v4rholapltau2, v4rhotau3, v4sigma4, & argument 1341 … v4rhosigmatau2(*), v4rholapl3(*), v4rholapl2tau(*), v4rholapltau2(*), v4rhotau3(*), v4sigma4(*), & local 1356 v4rhosigmatau2, v4rholapl3, v4rholapl2tau, v4rholapltau2, v4rhotau3, v4sigma4, & 1519 v4rhosigmatau2, v4rholapl3, v4rholapl2tau, v4rholapltau2, v4rhotau3, v4sigma4, & argument 1531 … v4rhosigmatau2(*), v4rholapl3(*), v4rholapl2tau(*), v4rholapltau2(*), v4rhotau3(*), v4sigma4(*), & local 1540 v4rhosigmatau2, v4rholapl3, v4rholapl2tau, v4rholapltau2, v4rhotau3, v4sigma4, &
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H A D | xc.h | 107 P_ v4rholapl3, P_ v4rholapl2tau, P_ v4rholapltau2, P_ v4rhotau3, \ 363 double *v4rholapl3, double *v4rholapl2tau, double *v4rholapltau2, double *v4rhotau3,
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H A D | mix_func.c | 257 v4rholapl2tau_ = (double *) libxc_malloc(sizeof(double)*np*dim->v4rholapl2tau); in xc_mix_func() 410 sum_var(v4rholapl2tau); in xc_mix_func()
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/dports/science/elk/elk-7.2.42/src/ |
H A D | libxcf90.f90 | 1214 v4rhosigmatau2, v4rholapl3, v4rholapl2tau, v4rholapltau2, v4rhotau3, v4sigma4, & 1235 … v4rhosigmatau2(*), v4rholapl3(*), v4rholapl2tau(*), v4rholapltau2(*), v4rhotau3(*), v4sigma4(*), & local 1362 v4rhosigmatau2, v4rholapl3, v4rholapl2tau, v4rholapltau2, v4rhotau3, v4sigma4, & 1375 … v4rhosigmatau2(*), v4rholapl3(*), v4rholapl2tau(*), v4rholapltau2(*), v4rhotau3(*), v4sigma4(*), & local 1968 v4rhosigmatau2, v4rholapl3, v4rholapl2tau, v4rholapltau2, v4rhotau3, v4sigma4, & argument 1988 … v4rhosigmatau2(*), v4rholapl3(*), v4rholapl2tau(*), v4rholapltau2(*), v4rhotau3(*), v4sigma4(*), & local 2003 v4rhosigmatau2, v4rholapl3, v4rholapl2tau, v4rholapltau2, v4rhotau3, v4sigma4, & 2166 v4rhosigmatau2, v4rholapl3, v4rholapl2tau, v4rholapltau2, v4rhotau3, v4sigma4, & argument 2178 … v4rhosigmatau2(*), v4rholapl3(*), v4rholapl2tau(*), v4rholapltau2(*), v4rhotau3(*), v4sigma4(*), & local 2187 v4rhosigmatau2, v4rholapl3, v4rholapl2tau, v4rholapltau2, v4rhotau3, v4sigma4, &
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/dports/science/libxc/libxc-5.0.0/src/maple2c/mgga_exc/ |
H A D | mgga_xc_lp90.c | 261 v4rholapl2tau[0] = 0.0e0; in func_unpol() 576 v4rholapl2tau[0] = 0.0e0; in func_ferr() 2601 v4rholapl2tau[0] = 0.0e0; in func_pol() 2604 v4rholapl2tau[1] = 0.0e0; in func_pol() 2607 v4rholapl2tau[2] = 0.0e0; in func_pol() 2610 v4rholapl2tau[3] = 0.0e0; in func_pol() 2613 v4rholapl2tau[4] = 0.0e0; in func_pol() 2616 v4rholapl2tau[5] = 0.0e0; in func_pol() 2619 v4rholapl2tau[6] = 0.0e0; in func_pol() 2622 v4rholapl2tau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_xc_zlp.c | 292 v4rholapl2tau[0] = 0.0e0; in func_unpol() 638 v4rholapl2tau[0] = 0.0e0; in func_ferr() 2705 v4rholapl2tau[0] = 0.0e0; in func_pol() 2708 v4rholapl2tau[1] = 0.0e0; in func_pol() 2711 v4rholapl2tau[2] = 0.0e0; in func_pol() 2714 v4rholapl2tau[3] = 0.0e0; in func_pol() 2717 v4rholapl2tau[4] = 0.0e0; in func_pol() 2720 v4rholapl2tau[5] = 0.0e0; in func_pol() 2723 v4rholapl2tau[6] = 0.0e0; in func_pol() 2726 v4rholapl2tau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_gdme.c | 278 v4rholapl2tau[0] = 0.0e0; in func_unpol() 607 v4rholapl2tau[0] = 0.0e0; in func_ferr() 3020 v4rholapl2tau[0] = 0.0e0; in func_pol() 3023 v4rholapl2tau[1] = 0.0e0; in func_pol() 3026 v4rholapl2tau[2] = 0.0e0; in func_pol() 3029 v4rholapl2tau[3] = 0.0e0; in func_pol() 3032 v4rholapl2tau[4] = 0.0e0; in func_pol() 3035 v4rholapl2tau[5] = 0.0e0; in func_pol() 3038 v4rholapl2tau[6] = 0.0e0; in func_pol() 3041 v4rholapl2tau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_lta.c | 283 v4rholapl2tau[0] = 0.0e0; in func_unpol() 612 v4rholapl2tau[0] = 0.0e0; in func_ferr() 3034 v4rholapl2tau[0] = 0.0e0; in func_pol() 3037 v4rholapl2tau[1] = 0.0e0; in func_pol() 3040 v4rholapl2tau[2] = 0.0e0; in func_pol() 3043 v4rholapl2tau[3] = 0.0e0; in func_pol() 3046 v4rholapl2tau[4] = 0.0e0; in func_pol() 3049 v4rholapl2tau[5] = 0.0e0; in func_pol() 3052 v4rholapl2tau[6] = 0.0e0; in func_pol() 3055 v4rholapl2tau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_rlda.c | 802 v4rholapl2tau[0] = -t98 * t269 / 0.2e1 - 0.3e1 / 0.8e1 * t34 * t35 * t461; in func_ferr() 3341 v4rholapl2tau[1] = 0.0e0; in func_pol() 3344 v4rholapl2tau[2] = 0.0e0; in func_pol() 3347 v4rholapl2tau[3] = 0.0e0; in func_pol() 3350 v4rholapl2tau[4] = 0.0e0; in func_pol() 3354 v4rholapl2tau[5] = -t145 * t383 * t1287 * t101 / 0.2e1 - t3299 / 0.2e1; in func_pol() 3357 v4rholapl2tau[6] = -t145 * t360 * t1282 * t113 / 0.2e1 - t3286 / 0.2e1; in func_pol() 3360 v4rholapl2tau[7] = 0.0e0; in func_pol() 3363 v4rholapl2tau[8] = 0.0e0; in func_pol() 3366 v4rholapl2tau[9] = 0.0e0; in func_pol() [all …]
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H A D | mgga_c_cs.c | 306 v4rholapl2tau[0] = 0.0e0; in func_unpol() 560 v4rholapl2tau[0] = 0.0e0; in func_ferr() 3638 v4rholapl2tau[0] = 0.0e0; in func_pol() 3641 v4rholapl2tau[1] = 0.0e0; in func_pol() 3644 v4rholapl2tau[2] = 0.0e0; in func_pol() 3647 v4rholapl2tau[3] = 0.0e0; in func_pol() 3650 v4rholapl2tau[4] = 0.0e0; in func_pol() 3653 v4rholapl2tau[5] = 0.0e0; in func_pol() 3656 v4rholapl2tau[6] = 0.0e0; in func_pol() 3659 v4rholapl2tau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_2d_js17.c | 369 v4rholapl2tau[0] = 0.0e0; in func_unpol() 783 v4rholapl2tau[0] = 0.0e0; in func_ferr() 3417 v4rholapl2tau[0] = 0.0e0; in func_pol() 3420 v4rholapl2tau[1] = 0.0e0; in func_pol() 3423 v4rholapl2tau[2] = 0.0e0; in func_pol() 3426 v4rholapl2tau[3] = 0.0e0; in func_pol() 3429 v4rholapl2tau[4] = 0.0e0; in func_pol() 3432 v4rholapl2tau[5] = 0.0e0; in func_pol() 3435 v4rholapl2tau[6] = 0.0e0; in func_pol() 3438 v4rholapl2tau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_gvt4.c | 551 v4rholapl2tau[0] = 0.0e0; in func_unpol() 1145 v4rholapl2tau[0] = 0.0e0; in func_ferr() 4008 v4rholapl2tau[0] = 0.0e0; in func_pol() 4011 v4rholapl2tau[1] = 0.0e0; in func_pol() 4014 v4rholapl2tau[2] = 0.0e0; in func_pol() 4017 v4rholapl2tau[3] = 0.0e0; in func_pol() 4020 v4rholapl2tau[4] = 0.0e0; in func_pol() 4023 v4rholapl2tau[5] = 0.0e0; in func_pol() 4026 v4rholapl2tau[6] = 0.0e0; in func_pol() 4029 v4rholapl2tau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_pkzb.c | 446 v4rholapl2tau[0] = 0.0e0; in func_unpol() 935 v4rholapl2tau[0] = 0.0e0; in func_ferr() 3967 v4rholapl2tau[0] = 0.0e0; in func_pol() 3970 v4rholapl2tau[1] = 0.0e0; in func_pol() 3973 v4rholapl2tau[2] = 0.0e0; in func_pol() 3976 v4rholapl2tau[3] = 0.0e0; in func_pol() 3979 v4rholapl2tau[4] = 0.0e0; in func_pol() 3982 v4rholapl2tau[5] = 0.0e0; in func_pol() 3985 v4rholapl2tau[6] = 0.0e0; in func_pol() 3988 v4rholapl2tau[7] = 0.0e0; in func_pol() [all …]
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H A D | hyb_mgga_x_dldf.c | 474 v4rholapl2tau[0] = 0.0e0; in func_unpol() 966 v4rholapl2tau[0] = 0.0e0; in func_ferr() 4211 v4rholapl2tau[0] = 0.0e0; in func_pol() 4214 v4rholapl2tau[1] = 0.0e0; in func_pol() 4217 v4rholapl2tau[2] = 0.0e0; in func_pol() 4220 v4rholapl2tau[3] = 0.0e0; in func_pol() 4223 v4rholapl2tau[4] = 0.0e0; in func_pol() 4226 v4rholapl2tau[5] = 0.0e0; in func_pol() 4229 v4rholapl2tau[6] = 0.0e0; in func_pol() 4232 v4rholapl2tau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_xc_cc06.c | 413 v4rholapl2tau[0] = 0.0e0; in func_unpol() 878 v4rholapl2tau[0] = 0.0e0; in func_ferr() 4105 v4rholapl2tau[0] = 0.0e0; in func_pol() 4108 v4rholapl2tau[1] = 0.0e0; in func_pol() 4111 v4rholapl2tau[2] = 0.0e0; in func_pol() 4114 v4rholapl2tau[3] = 0.0e0; in func_pol() 4117 v4rholapl2tau[4] = 0.0e0; in func_pol() 4120 v4rholapl2tau[5] = 0.0e0; in func_pol() 4123 v4rholapl2tau[6] = 0.0e0; in func_pol() 4126 v4rholapl2tau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_tau_hcth.c | 583 v4rholapl2tau[0] = 0.0e0; in func_unpol() 1210 v4rholapl2tau[0] = 0.0e0; in func_ferr() 4212 v4rholapl2tau[0] = 0.0e0; in func_pol() 4215 v4rholapl2tau[1] = 0.0e0; in func_pol() 4218 v4rholapl2tau[2] = 0.0e0; in func_pol() 4221 v4rholapl2tau[3] = 0.0e0; in func_pol() 4224 v4rholapl2tau[4] = 0.0e0; in func_pol() 4227 v4rholapl2tau[5] = 0.0e0; in func_pol() 4230 v4rholapl2tau[6] = 0.0e0; in func_pol() 4233 v4rholapl2tau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_gx.c | 1098 v4rholapl2tau[0] = 0.0e0; in func_unpol() 2182 v4rholapl2tau[0] = 0.0e0; in func_ferr() 5974 v4rholapl2tau[0] = 0.0e0; in func_pol() 5977 v4rholapl2tau[1] = 0.0e0; in func_pol() 5980 v4rholapl2tau[2] = 0.0e0; in func_pol() 5983 v4rholapl2tau[3] = 0.0e0; in func_pol() 5986 v4rholapl2tau[4] = 0.0e0; in func_pol() 5989 v4rholapl2tau[5] = 0.0e0; in func_pol() 5992 v4rholapl2tau[6] = 0.0e0; in func_pol() 5995 v4rholapl2tau[7] = 0.0e0; in func_pol() [all …]
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H A D | hyb_mgga_x_m05.c | 938 v4rholapl2tau[0] = 0.0e0; in func_unpol() 1971 v4rholapl2tau[0] = 0.0e0; in func_ferr() 6250 v4rholapl2tau[0] = 0.0e0; in func_pol() 6253 v4rholapl2tau[1] = 0.0e0; in func_pol() 6256 v4rholapl2tau[2] = 0.0e0; in func_pol() 6259 v4rholapl2tau[3] = 0.0e0; in func_pol() 6262 v4rholapl2tau[4] = 0.0e0; in func_pol() 6265 v4rholapl2tau[5] = 0.0e0; in func_pol() 6268 v4rholapl2tau[6] = 0.0e0; in func_pol() 6271 v4rholapl2tau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_mvs.c | 844 v4rholapl2tau[0] = 0.0e0; in func_unpol() 1722 v4rholapl2tau[0] = 0.0e0; in func_ferr() 6212 v4rholapl2tau[0] = 0.0e0; in func_pol() 6215 v4rholapl2tau[1] = 0.0e0; in func_pol() 6218 v4rholapl2tau[2] = 0.0e0; in func_pol() 6221 v4rholapl2tau[3] = 0.0e0; in func_pol() 6224 v4rholapl2tau[4] = 0.0e0; in func_pol() 6227 v4rholapl2tau[5] = 0.0e0; in func_pol() 6230 v4rholapl2tau[6] = 0.0e0; in func_pol() 6233 v4rholapl2tau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_pbe_gx.c | 1159 v4rholapl2tau[0] = 0.0e0; in func_unpol() 2294 v4rholapl2tau[0] = 0.0e0; in func_ferr() 7111 v4rholapl2tau[0] = 0.0e0; in func_pol() 7114 v4rholapl2tau[1] = 0.0e0; in func_pol() 7117 v4rholapl2tau[2] = 0.0e0; in func_pol() 7120 v4rholapl2tau[3] = 0.0e0; in func_pol() 7123 v4rholapl2tau[4] = 0.0e0; in func_pol() 7126 v4rholapl2tau[5] = 0.0e0; in func_pol() 7129 v4rholapl2tau[6] = 0.0e0; in func_pol() 7132 v4rholapl2tau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_m06l.c | 1241 v4rholapl2tau[0] = 0.0e0; in func_unpol() 2572 v4rholapl2tau[0] = 0.0e0; in func_ferr() 6903 v4rholapl2tau[0] = 0.0e0; in func_pol() 6906 v4rholapl2tau[1] = 0.0e0; in func_pol() 6909 v4rholapl2tau[2] = 0.0e0; in func_pol() 6912 v4rholapl2tau[3] = 0.0e0; in func_pol() 6915 v4rholapl2tau[4] = 0.0e0; in func_pol() 6918 v4rholapl2tau[5] = 0.0e0; in func_pol() 6921 v4rholapl2tau[6] = 0.0e0; in func_pol() 6924 v4rholapl2tau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_mvsb.c | 1040 v4rholapl2tau[0] = 0.0e0; in func_unpol() 2128 v4rholapl2tau[0] = 0.0e0; in func_ferr() 7058 v4rholapl2tau[0] = 0.0e0; in func_pol() 7061 v4rholapl2tau[1] = 0.0e0; in func_pol() 7064 v4rholapl2tau[2] = 0.0e0; in func_pol() 7067 v4rholapl2tau[3] = 0.0e0; in func_pol() 7070 v4rholapl2tau[4] = 0.0e0; in func_pol() 7073 v4rholapl2tau[5] = 0.0e0; in func_pol() 7076 v4rholapl2tau[6] = 0.0e0; in func_pol() 7079 v4rholapl2tau[7] = 0.0e0; in func_pol() [all …]
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/dports/science/libxc/libxc-5.0.0/src/maple2c/mgga_vxc/ |
H A D | mgga_x_2d_prp10.c | 1207 v4rholapl2tau[0] = -t1390 * t30; in func_ferr() 2688 v4rholapl2tau[1] = 0.0e0; in func_pol() 2691 v4rholapl2tau[2] = 0.0e0; in func_pol() 2694 v4rholapl2tau[3] = 0.0e0; in func_pol() 2697 v4rholapl2tau[4] = 0.0e0; in func_pol() 2700 v4rholapl2tau[5] = 0.0e0; in func_pol() 2703 v4rholapl2tau[6] = 0.0e0; in func_pol() 2706 v4rholapl2tau[7] = 0.0e0; in func_pol() 2709 v4rholapl2tau[8] = 0.0e0; in func_pol() 2712 v4rholapl2tau[9] = 0.0e0; in func_pol() [all …]
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