/dports/science/libxc/libxc-5.0.0/src/ |
H A D | util.c | 283 dim->v4sigma4 = dim->v4sigma3lapl = dim->v4sigma3tau = dim->v4sigma2lapl2 = 1; in internal_counters_set_mgga() 333 dim->v4sigma3tau = 10*3; in internal_counters_set_mgga() 599 *v4sigma3tau += pos*dim->v4sigma3tau + offset; in internal_counters_mgga_random() 693 *v4sigma3tau += dim->v4sigma3tau + offset; in internal_counters_mgga_next() 787 *v4sigma3tau -= dim->v4sigma3tau + offset; in internal_counters_mgga_prev()
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H A D | mgga.c | 153 assert(v4sigma3tau != NULL); in xc_mgga() 192 libxc_memset(v4sigma3tau, 0, dim->v4sigma3tau *np*sizeof(double)); in xc_mgga() 416 double *v4sigma4, double *v4sigma3lapl, double *v4sigma3tau, double *v4sigma2lapl2, in xc_mgga_lxc() argument 430 v4sigma4, v4sigma3lapl, v4sigma3tau, v4sigma2lapl2, in xc_mgga_lxc()
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H A D | libxc_master.F90 | 620 v4sigma3lapl, v4sigma3tau, v4sigma2lapl2, v4sigma2lapltau, v4sigma2tau2, & 641 … v4sigma3lapl(*), v4sigma3tau(*), v4sigma2lapl2(*), v4sigma2lapltau(*), v4sigma2tau2(*), & local 768 v4sigma3lapl, v4sigma3tau, v4sigma2lapl2, v4sigma2lapltau, v4sigma2tau2, & 781 … v4sigma3lapl(*), v4sigma3tau(*), v4sigma2lapl2(*), v4sigma2lapltau(*), v4sigma2tau2(*), & local 1322 v4sigma3lapl, v4sigma3tau, v4sigma2lapl2, v4sigma2lapltau, v4sigma2tau2, & argument 1342 … v4sigma3lapl(*), v4sigma3tau(*), v4sigma2lapl2(*), v4sigma2lapltau(*), v4sigma2tau2(*), & local 1357 v4sigma3lapl, v4sigma3tau, v4sigma2lapl2, v4sigma2lapltau, v4sigma2tau2, & 1520 v4sigma3lapl, v4sigma3tau, v4sigma2lapl2, v4sigma2lapltau, v4sigma2tau2, & argument 1532 … v4sigma3lapl(*), v4sigma3tau(*), v4sigma2lapl2(*), v4sigma2lapltau(*), v4sigma2tau2(*), & local 1541 v4sigma3lapl, v4sigma3tau, v4sigma2lapl2, v4sigma2lapltau, v4sigma2tau2, &
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H A D | xc.h | 108 P_ v4sigma4, P_ v4sigma3lapl, P_ v4sigma3tau, P_ v4sigma2lapl2, \ 364 double *v4sigma4, double *v4sigma3lapl, double *v4sigma3tau, double *v4sigma2lapl2,
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H A D | mix_func.c | 261 v4sigma3tau_ = (double *) libxc_malloc(sizeof(double)*np*dim->v4sigma3tau); in xc_mix_func() 429 sum_var(v4sigma3tau); in xc_mix_func()
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/dports/science/libxc/libxc-5.0.0/src/maple2c/mgga_exc/ |
H A D | mgga_xc_lp90.c | 276 v4sigma3tau[0] = 0.0e0; in func_unpol() 591 v4sigma3tau[0] = 0.0e0; in func_ferr() 2802 v4sigma3tau[0] = 0.0e0; in func_pol() 2805 v4sigma3tau[1] = 0.0e0; in func_pol() 2808 v4sigma3tau[2] = 0.0e0; in func_pol() 2811 v4sigma3tau[3] = 0.0e0; in func_pol() 2814 v4sigma3tau[4] = 0.0e0; in func_pol() 2817 v4sigma3tau[5] = 0.0e0; in func_pol() 2820 v4sigma3tau[6] = 0.0e0; in func_pol() 2823 v4sigma3tau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_xc_zlp.c | 307 v4sigma3tau[0] = 0.0e0; in func_unpol() 653 v4sigma3tau[0] = 0.0e0; in func_ferr() 2906 v4sigma3tau[0] = 0.0e0; in func_pol() 2909 v4sigma3tau[1] = 0.0e0; in func_pol() 2912 v4sigma3tau[2] = 0.0e0; in func_pol() 2915 v4sigma3tau[3] = 0.0e0; in func_pol() 2918 v4sigma3tau[4] = 0.0e0; in func_pol() 2921 v4sigma3tau[5] = 0.0e0; in func_pol() 2924 v4sigma3tau[6] = 0.0e0; in func_pol() 2927 v4sigma3tau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_gdme.c | 293 v4sigma3tau[0] = 0.0e0; in func_unpol() 622 v4sigma3tau[0] = 0.0e0; in func_ferr() 3221 v4sigma3tau[0] = 0.0e0; in func_pol() 3224 v4sigma3tau[1] = 0.0e0; in func_pol() 3227 v4sigma3tau[2] = 0.0e0; in func_pol() 3230 v4sigma3tau[3] = 0.0e0; in func_pol() 3233 v4sigma3tau[4] = 0.0e0; in func_pol() 3236 v4sigma3tau[5] = 0.0e0; in func_pol() 3239 v4sigma3tau[6] = 0.0e0; in func_pol() 3242 v4sigma3tau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_lta.c | 298 v4sigma3tau[0] = 0.0e0; in func_unpol() 627 v4sigma3tau[0] = 0.0e0; in func_ferr() 3241 v4sigma3tau[0] = 0.0e0; in func_pol() 3244 v4sigma3tau[1] = 0.0e0; in func_pol() 3247 v4sigma3tau[2] = 0.0e0; in func_pol() 3250 v4sigma3tau[3] = 0.0e0; in func_pol() 3253 v4sigma3tau[4] = 0.0e0; in func_pol() 3256 v4sigma3tau[5] = 0.0e0; in func_pol() 3259 v4sigma3tau[6] = 0.0e0; in func_pol() 3262 v4sigma3tau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_rlda.c | 391 v4sigma3tau[0] = 0.0e0; in func_unpol() 819 v4sigma3tau[0] = 0.0e0; in func_ferr() 3549 v4sigma3tau[0] = 0.0e0; in func_pol() 3552 v4sigma3tau[1] = 0.0e0; in func_pol() 3555 v4sigma3tau[2] = 0.0e0; in func_pol() 3558 v4sigma3tau[3] = 0.0e0; in func_pol() 3561 v4sigma3tau[4] = 0.0e0; in func_pol() 3564 v4sigma3tau[5] = 0.0e0; in func_pol() 3567 v4sigma3tau[6] = 0.0e0; in func_pol() 3570 v4sigma3tau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_c_cs.c | 321 v4sigma3tau[0] = 0.0e0; in func_unpol() 575 v4sigma3tau[0] = 0.0e0; in func_ferr() 3839 v4sigma3tau[0] = 0.0e0; in func_pol() 3842 v4sigma3tau[1] = 0.0e0; in func_pol() 3845 v4sigma3tau[2] = 0.0e0; in func_pol() 3848 v4sigma3tau[3] = 0.0e0; in func_pol() 3851 v4sigma3tau[4] = 0.0e0; in func_pol() 3854 v4sigma3tau[5] = 0.0e0; in func_pol() 3857 v4sigma3tau[6] = 0.0e0; in func_pol() 3860 v4sigma3tau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_2d_js17.c | 3625 v4sigma3tau[1] = 0.0e0; in func_pol() 3628 v4sigma3tau[2] = 0.0e0; in func_pol() 3631 v4sigma3tau[3] = 0.0e0; in func_pol() 3634 v4sigma3tau[4] = 0.0e0; in func_pol() 3637 v4sigma3tau[5] = 0.0e0; in func_pol() 3640 v4sigma3tau[6] = 0.0e0; in func_pol() 3643 v4sigma3tau[7] = 0.0e0; in func_pol() 3646 v4sigma3tau[8] = 0.0e0; in func_pol() 3649 v4sigma3tau[9] = 0.0e0; in func_pol() 3652 v4sigma3tau[10] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_gvt4.c | 4221 v4sigma3tau[1] = 0.0e0; in func_pol() 4224 v4sigma3tau[2] = 0.0e0; in func_pol() 4227 v4sigma3tau[3] = 0.0e0; in func_pol() 4230 v4sigma3tau[4] = 0.0e0; in func_pol() 4233 v4sigma3tau[5] = 0.0e0; in func_pol() 4236 v4sigma3tau[6] = 0.0e0; in func_pol() 4239 v4sigma3tau[7] = 0.0e0; in func_pol() 4242 v4sigma3tau[8] = 0.0e0; in func_pol() 4245 v4sigma3tau[9] = 0.0e0; in func_pol() 4248 v4sigma3tau[10] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_pkzb.c | 4180 v4sigma3tau[1] = 0.0e0; in func_pol() 4183 v4sigma3tau[2] = 0.0e0; in func_pol() 4186 v4sigma3tau[3] = 0.0e0; in func_pol() 4189 v4sigma3tau[4] = 0.0e0; in func_pol() 4192 v4sigma3tau[5] = 0.0e0; in func_pol() 4195 v4sigma3tau[6] = 0.0e0; in func_pol() 4198 v4sigma3tau[7] = 0.0e0; in func_pol() 4201 v4sigma3tau[8] = 0.0e0; in func_pol() 4204 v4sigma3tau[9] = 0.0e0; in func_pol() 4207 v4sigma3tau[10] = 0.0e0; in func_pol() [all …]
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H A D | hyb_mgga_x_dldf.c | 4421 v4sigma3tau[1] = 0.0e0; in func_pol() 4424 v4sigma3tau[2] = 0.0e0; in func_pol() 4427 v4sigma3tau[3] = 0.0e0; in func_pol() 4430 v4sigma3tau[4] = 0.0e0; in func_pol() 4433 v4sigma3tau[5] = 0.0e0; in func_pol() 4436 v4sigma3tau[6] = 0.0e0; in func_pol() 4439 v4sigma3tau[7] = 0.0e0; in func_pol() 4442 v4sigma3tau[8] = 0.0e0; in func_pol() 4445 v4sigma3tau[9] = 0.0e0; in func_pol() 4448 v4sigma3tau[10] = 0.0e0; in func_pol() [all …]
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H A D | mgga_xc_cc06.c | 428 v4sigma3tau[0] = 0.0e0; in func_unpol() 893 v4sigma3tau[0] = 0.0e0; in func_ferr() 4306 v4sigma3tau[0] = 0.0e0; in func_pol() 4309 v4sigma3tau[1] = 0.0e0; in func_pol() 4312 v4sigma3tau[2] = 0.0e0; in func_pol() 4315 v4sigma3tau[3] = 0.0e0; in func_pol() 4318 v4sigma3tau[4] = 0.0e0; in func_pol() 4321 v4sigma3tau[5] = 0.0e0; in func_pol() 4324 v4sigma3tau[6] = 0.0e0; in func_pol() 4327 v4sigma3tau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_tau_hcth.c | 4426 v4sigma3tau[1] = 0.0e0; in func_pol() 4429 v4sigma3tau[2] = 0.0e0; in func_pol() 4432 v4sigma3tau[3] = 0.0e0; in func_pol() 4435 v4sigma3tau[4] = 0.0e0; in func_pol() 4438 v4sigma3tau[5] = 0.0e0; in func_pol() 4441 v4sigma3tau[6] = 0.0e0; in func_pol() 4444 v4sigma3tau[7] = 0.0e0; in func_pol() 4447 v4sigma3tau[8] = 0.0e0; in func_pol() 4450 v4sigma3tau[9] = 0.0e0; in func_pol() 4453 v4sigma3tau[10] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_gx.c | 6197 v4sigma3tau[1] = 0.0e0; in func_pol() 6200 v4sigma3tau[2] = 0.0e0; in func_pol() 6203 v4sigma3tau[3] = 0.0e0; in func_pol() 6206 v4sigma3tau[4] = 0.0e0; in func_pol() 6209 v4sigma3tau[5] = 0.0e0; in func_pol() 6212 v4sigma3tau[6] = 0.0e0; in func_pol() 6215 v4sigma3tau[7] = 0.0e0; in func_pol() 6218 v4sigma3tau[8] = 0.0e0; in func_pol() 6221 v4sigma3tau[9] = 0.0e0; in func_pol() 6224 v4sigma3tau[10] = 0.0e0; in func_pol() [all …]
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H A D | hyb_mgga_x_m05.c | 6495 v4sigma3tau[1] = 0.0e0; in func_pol() 6498 v4sigma3tau[2] = 0.0e0; in func_pol() 6501 v4sigma3tau[3] = 0.0e0; in func_pol() 6504 v4sigma3tau[4] = 0.0e0; in func_pol() 6507 v4sigma3tau[5] = 0.0e0; in func_pol() 6510 v4sigma3tau[6] = 0.0e0; in func_pol() 6513 v4sigma3tau[7] = 0.0e0; in func_pol() 6516 v4sigma3tau[8] = 0.0e0; in func_pol() 6519 v4sigma3tau[9] = 0.0e0; in func_pol() 6522 v4sigma3tau[10] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_mvs.c | 6442 v4sigma3tau[1] = 0.0e0; in func_pol() 6445 v4sigma3tau[2] = 0.0e0; in func_pol() 6448 v4sigma3tau[3] = 0.0e0; in func_pol() 6451 v4sigma3tau[4] = 0.0e0; in func_pol() 6454 v4sigma3tau[5] = 0.0e0; in func_pol() 6457 v4sigma3tau[6] = 0.0e0; in func_pol() 6460 v4sigma3tau[7] = 0.0e0; in func_pol() 6463 v4sigma3tau[8] = 0.0e0; in func_pol() 6466 v4sigma3tau[9] = 0.0e0; in func_pol() 6469 v4sigma3tau[10] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_pbe_gx.c | 7335 v4sigma3tau[1] = 0.0e0; in func_pol() 7338 v4sigma3tau[2] = 0.0e0; in func_pol() 7341 v4sigma3tau[3] = 0.0e0; in func_pol() 7344 v4sigma3tau[4] = 0.0e0; in func_pol() 7347 v4sigma3tau[5] = 0.0e0; in func_pol() 7350 v4sigma3tau[6] = 0.0e0; in func_pol() 7353 v4sigma3tau[7] = 0.0e0; in func_pol() 7356 v4sigma3tau[8] = 0.0e0; in func_pol() 7359 v4sigma3tau[9] = 0.0e0; in func_pol() 7362 v4sigma3tau[10] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_m06l.c | 7152 v4sigma3tau[1] = 0.0e0; in func_pol() 7155 v4sigma3tau[2] = 0.0e0; in func_pol() 7158 v4sigma3tau[3] = 0.0e0; in func_pol() 7161 v4sigma3tau[4] = 0.0e0; in func_pol() 7164 v4sigma3tau[5] = 0.0e0; in func_pol() 7167 v4sigma3tau[6] = 0.0e0; in func_pol() 7170 v4sigma3tau[7] = 0.0e0; in func_pol() 7173 v4sigma3tau[8] = 0.0e0; in func_pol() 7176 v4sigma3tau[9] = 0.0e0; in func_pol() 7179 v4sigma3tau[10] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_mvsb.c | 7299 v4sigma3tau[1] = 0.0e0; in func_pol() 7302 v4sigma3tau[2] = 0.0e0; in func_pol() 7305 v4sigma3tau[3] = 0.0e0; in func_pol() 7308 v4sigma3tau[4] = 0.0e0; in func_pol() 7311 v4sigma3tau[5] = 0.0e0; in func_pol() 7314 v4sigma3tau[6] = 0.0e0; in func_pol() 7317 v4sigma3tau[7] = 0.0e0; in func_pol() 7320 v4sigma3tau[8] = 0.0e0; in func_pol() 7323 v4sigma3tau[9] = 0.0e0; in func_pol() 7326 v4sigma3tau[10] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_ms.c | 7055 v4sigma3tau[1] = 0.0e0; in func_pol() 7058 v4sigma3tau[2] = 0.0e0; in func_pol() 7061 v4sigma3tau[3] = 0.0e0; in func_pol() 7064 v4sigma3tau[4] = 0.0e0; in func_pol() 7067 v4sigma3tau[5] = 0.0e0; in func_pol() 7070 v4sigma3tau[6] = 0.0e0; in func_pol() 7073 v4sigma3tau[7] = 0.0e0; in func_pol() 7076 v4sigma3tau[8] = 0.0e0; in func_pol() 7079 v4sigma3tau[9] = 0.0e0; in func_pol() 7082 v4sigma3tau[10] = 0.0e0; in func_pol() [all …]
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/dports/science/elk/elk-7.2.42/src/ |
H A D | libxcf90.f90 | 1215 v4sigma3lapl, v4sigma3tau, v4sigma2lapl2, v4sigma2lapltau, v4sigma2tau2, & 1236 v4sigma3lapl(*), v4sigma3tau(*), v4sigma2lapl2(*), v4sigma2lapltau(*), v4sigma2tau2(*), & local 1363 v4sigma3lapl, v4sigma3tau, v4sigma2lapl2, v4sigma2lapltau, v4sigma2tau2, & 1376 v4sigma3lapl(*), v4sigma3tau(*), v4sigma2lapl2(*), v4sigma2lapltau(*), v4sigma2tau2(*), & local 1969 v4sigma3lapl, v4sigma3tau, v4sigma2lapl2, v4sigma2lapltau, v4sigma2tau2, & argument 1989 v4sigma3lapl(*), v4sigma3tau(*), v4sigma2lapl2(*), v4sigma2lapltau(*), v4sigma2tau2(*), & local 2004 v4sigma3lapl, v4sigma3tau, v4sigma2lapl2, v4sigma2lapltau, v4sigma2tau2, & 2167 v4sigma3lapl, v4sigma3tau, v4sigma2lapl2, v4sigma2lapltau, v4sigma2tau2, & argument 2179 v4sigma3lapl(*), v4sigma3tau(*), v4sigma2lapl2(*), v4sigma2lapltau(*), v4sigma2tau2(*), & local 2188 v4sigma3lapl, v4sigma3tau, v4sigma2lapl2, v4sigma2lapltau, v4sigma2tau2, &
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