/dports/science/libxc/libxc-5.0.0/src/ |
H A D | util.c | 279 dim->v4rho2sigmalapl = dim->v4rho2sigmatau = dim->v4rho2lapl2 = dim->v4rho2lapltau = 1; in internal_counters_set_mgga() 318 dim->v4rho2sigmalapl = 3*3*2; in internal_counters_set_mgga() 573 *v4rho2sigmalapl += pos*dim->v4rho2sigmalapl + offset; in internal_counters_mgga_random() 667 *v4rho2sigmalapl += dim->v4rho2sigmalapl + offset; in internal_counters_mgga_next() 761 *v4rho2sigmalapl -= dim->v4rho2sigmalapl + offset; in internal_counters_mgga_prev()
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H A D | mgga.c | 160 assert(v4rho2sigmalapl != NULL); in xc_mgga() 199 libxc_memset(v4rho2sigmalapl, 0, dim->v4rho2sigmalapl *np*sizeof(double)); in xc_mgga() 412 … double *v4rho2sigmalapl, double *v4rho2sigmatau, double *v4rho2lapl2, double *v4rho2lapltau, in xc_mgga_lxc() argument 426 v4rho2sigmalapl, v4rho2sigmatau, v4rho2lapl2, v4rho2lapltau, in xc_mgga_lxc()
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H A D | libxc_master.F90 | 616 v4rho4, v4rho3sigma, v4rho3lapl, v4rho3tau, v4rho2sigma2, v4rho2sigmalapl, & 637 … v4rho4(*), v4rho3sigma(*), v4rho3lapl(*), v4rho3tau(*), v4rho2sigma2(*), v4rho2sigmalapl(*), & local 764 v4rho4, v4rho3sigma, v4rho3lapl, v4rho3tau, v4rho2sigma2, v4rho2sigmalapl, & 777 … v4rho4(*), v4rho3sigma(*), v4rho3lapl(*), v4rho3tau(*), v4rho2sigma2(*), v4rho2sigmalapl(*), & local 1318 v4rho4, v4rho3sigma, v4rho3lapl, v4rho3tau, v4rho2sigma2, v4rho2sigmalapl, & argument 1338 … v4rho4(*), v4rho3sigma(*), v4rho3lapl(*), v4rho3tau(*), v4rho2sigma2(*), v4rho2sigmalapl(*), & local 1353 v4rho4, v4rho3sigma, v4rho3lapl, v4rho3tau, v4rho2sigma2, v4rho2sigmalapl, & 1516 v4rho4, v4rho3sigma, v4rho3lapl, v4rho3tau, v4rho2sigma2, v4rho2sigmalapl, & argument 1528 … v4rho4(*), v4rho3sigma(*), v4rho3lapl(*), v4rho3tau(*), v4rho2sigma2(*), v4rho2sigmalapl(*), & local 1537 v4rho4, v4rho3sigma, v4rho3lapl, v4rho3tau, v4rho2sigma2, v4rho2sigmalapl, &
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H A D | xc.h | 104 P_ v4rho2sigmalapl, P_ v4rho2sigmatau, P_ v4rho2lapl2, P_ v4rho2lapltau, \ 360 double *v4rho2sigmalapl, double *v4rho2sigmatau, double *v4rho2lapl2, double *v4rho2lapltau,
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H A D | mix_func.c | 246 v4rho2sigmalapl_ = (double *) libxc_malloc(sizeof(double)*np*dim->v4rho2sigmalapl); in xc_mix_func() 403 sum_var(v4rho2sigmalapl); 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 | 225 v4rho2sigmalapl[0] = 0.0e0; in func_unpol() 540 v4rho2sigmalapl[0] = 0.0e0; in func_ferr() 1995 v4rho2sigmalapl[0] = 0.0e0; in func_pol() 1998 v4rho2sigmalapl[1] = 0.0e0; in func_pol() 2001 v4rho2sigmalapl[2] = 0.0e0; in func_pol() 2004 v4rho2sigmalapl[3] = 0.0e0; in func_pol() 2007 v4rho2sigmalapl[4] = 0.0e0; in func_pol() 2010 v4rho2sigmalapl[5] = 0.0e0; in func_pol() 2013 v4rho2sigmalapl[6] = 0.0e0; in func_pol() 2016 v4rho2sigmalapl[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_xc_zlp.c | 256 v4rho2sigmalapl[0] = 0.0e0; in func_unpol() 602 v4rho2sigmalapl[0] = 0.0e0; in func_ferr() 2099 v4rho2sigmalapl[0] = 0.0e0; in func_pol() 2102 v4rho2sigmalapl[1] = 0.0e0; in func_pol() 2105 v4rho2sigmalapl[2] = 0.0e0; in func_pol() 2108 v4rho2sigmalapl[3] = 0.0e0; in func_pol() 2111 v4rho2sigmalapl[4] = 0.0e0; in func_pol() 2114 v4rho2sigmalapl[5] = 0.0e0; in func_pol() 2117 v4rho2sigmalapl[6] = 0.0e0; in func_pol() 2120 v4rho2sigmalapl[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_gdme.c | 242 v4rho2sigmalapl[0] = 0.0e0; in func_unpol() 571 v4rho2sigmalapl[0] = 0.0e0; in func_ferr() 2414 v4rho2sigmalapl[0] = 0.0e0; in func_pol() 2417 v4rho2sigmalapl[1] = 0.0e0; in func_pol() 2420 v4rho2sigmalapl[2] = 0.0e0; in func_pol() 2423 v4rho2sigmalapl[3] = 0.0e0; in func_pol() 2426 v4rho2sigmalapl[4] = 0.0e0; in func_pol() 2429 v4rho2sigmalapl[5] = 0.0e0; in func_pol() 2432 v4rho2sigmalapl[6] = 0.0e0; in func_pol() 2435 v4rho2sigmalapl[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_lta.c | 247 v4rho2sigmalapl[0] = 0.0e0; in func_unpol() 576 v4rho2sigmalapl[0] = 0.0e0; in func_ferr() 2404 v4rho2sigmalapl[0] = 0.0e0; in func_pol() 2407 v4rho2sigmalapl[1] = 0.0e0; in func_pol() 2410 v4rho2sigmalapl[2] = 0.0e0; in func_pol() 2413 v4rho2sigmalapl[3] = 0.0e0; in func_pol() 2416 v4rho2sigmalapl[4] = 0.0e0; in func_pol() 2419 v4rho2sigmalapl[5] = 0.0e0; in func_pol() 2422 v4rho2sigmalapl[6] = 0.0e0; in func_pol() 2425 v4rho2sigmalapl[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_rlda.c | 326 v4rho2sigmalapl[0] = 0.0e0; in func_unpol() 754 v4rho2sigmalapl[0] = 0.0e0; in func_ferr() 2682 v4rho2sigmalapl[0] = 0.0e0; in func_pol() 2685 v4rho2sigmalapl[1] = 0.0e0; in func_pol() 2688 v4rho2sigmalapl[2] = 0.0e0; in func_pol() 2691 v4rho2sigmalapl[3] = 0.0e0; in func_pol() 2694 v4rho2sigmalapl[4] = 0.0e0; in func_pol() 2697 v4rho2sigmalapl[5] = 0.0e0; in func_pol() 2700 v4rho2sigmalapl[6] = 0.0e0; in func_pol() 2703 v4rho2sigmalapl[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_c_cs.c | 270 v4rho2sigmalapl[0] = 0.0e0; in func_unpol() 524 v4rho2sigmalapl[0] = 0.0e0; in func_ferr() 3032 v4rho2sigmalapl[0] = 0.0e0; in func_pol() 3035 v4rho2sigmalapl[1] = 0.0e0; in func_pol() 3038 v4rho2sigmalapl[2] = 0.0e0; in func_pol() 3041 v4rho2sigmalapl[3] = 0.0e0; in func_pol() 3044 v4rho2sigmalapl[4] = 0.0e0; in func_pol() 3047 v4rho2sigmalapl[5] = 0.0e0; in func_pol() 3050 v4rho2sigmalapl[6] = 0.0e0; in func_pol() 3053 v4rho2sigmalapl[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_2d_js17.c | 331 v4rho2sigmalapl[0] = 0.0e0; in func_unpol() 744 v4rho2sigmalapl[0] = 0.0e0; in func_ferr() 2781 v4rho2sigmalapl[0] = 0.0e0; in func_pol() 2784 v4rho2sigmalapl[1] = 0.0e0; in func_pol() 2787 v4rho2sigmalapl[2] = 0.0e0; in func_pol() 2790 v4rho2sigmalapl[3] = 0.0e0; in func_pol() 2793 v4rho2sigmalapl[4] = 0.0e0; in func_pol() 2796 v4rho2sigmalapl[5] = 0.0e0; in func_pol() 2799 v4rho2sigmalapl[6] = 0.0e0; in func_pol() 2802 v4rho2sigmalapl[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_gvt4.c | 500 v4rho2sigmalapl[0] = 0.0e0; in func_unpol() 1094 v4rho2sigmalapl[0] = 0.0e0; in func_ferr() 3350 v4rho2sigmalapl[0] = 0.0e0; in func_pol() 3353 v4rho2sigmalapl[1] = 0.0e0; in func_pol() 3356 v4rho2sigmalapl[2] = 0.0e0; in func_pol() 3359 v4rho2sigmalapl[3] = 0.0e0; in func_pol() 3362 v4rho2sigmalapl[4] = 0.0e0; in func_pol() 3365 v4rho2sigmalapl[5] = 0.0e0; in func_pol() 3368 v4rho2sigmalapl[6] = 0.0e0; in func_pol() 3371 v4rho2sigmalapl[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_pkzb.c | 403 v4rho2sigmalapl[0] = 0.0e0; in func_unpol() 892 v4rho2sigmalapl[0] = 0.0e0; in func_ferr() 3277 v4rho2sigmalapl[0] = 0.0e0; in func_pol() 3280 v4rho2sigmalapl[1] = 0.0e0; in func_pol() 3283 v4rho2sigmalapl[2] = 0.0e0; in func_pol() 3286 v4rho2sigmalapl[3] = 0.0e0; in func_pol() 3289 v4rho2sigmalapl[4] = 0.0e0; in func_pol() 3292 v4rho2sigmalapl[5] = 0.0e0; in func_pol() 3295 v4rho2sigmalapl[6] = 0.0e0; in func_pol() 3298 v4rho2sigmalapl[7] = 0.0e0; in func_pol() [all …]
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H A D | hyb_mgga_x_dldf.c | 432 v4rho2sigmalapl[0] = 0.0e0; in func_unpol() 925 v4rho2sigmalapl[0] = 0.0e0; in func_ferr() 3559 v4rho2sigmalapl[0] = 0.0e0; in func_pol() 3562 v4rho2sigmalapl[1] = 0.0e0; in func_pol() 3565 v4rho2sigmalapl[2] = 0.0e0; in func_pol() 3568 v4rho2sigmalapl[3] = 0.0e0; in func_pol() 3571 v4rho2sigmalapl[4] = 0.0e0; in func_pol() 3574 v4rho2sigmalapl[5] = 0.0e0; in func_pol() 3577 v4rho2sigmalapl[6] = 0.0e0; in func_pol() 3580 v4rho2sigmalapl[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_xc_cc06.c | 375 v4rho2sigmalapl[0] = 0.0e0; in func_unpol() 840 v4rho2sigmalapl[0] = 0.0e0; in func_ferr() 3386 v4rho2sigmalapl[0] = 0.0e0; in func_pol() 3389 v4rho2sigmalapl[1] = 0.0e0; in func_pol() 3392 v4rho2sigmalapl[2] = 0.0e0; in func_pol() 3395 v4rho2sigmalapl[3] = 0.0e0; in func_pol() 3398 v4rho2sigmalapl[4] = 0.0e0; in func_pol() 3401 v4rho2sigmalapl[5] = 0.0e0; in func_pol() 3404 v4rho2sigmalapl[6] = 0.0e0; in func_pol() 3407 v4rho2sigmalapl[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_tau_hcth.c | 539 v4rho2sigmalapl[0] = 0.0e0; in func_unpol() 1166 v4rho2sigmalapl[0] = 0.0e0; in func_ferr() 3558 v4rho2sigmalapl[0] = 0.0e0; in func_pol() 3561 v4rho2sigmalapl[1] = 0.0e0; in func_pol() 3564 v4rho2sigmalapl[2] = 0.0e0; in func_pol() 3567 v4rho2sigmalapl[3] = 0.0e0; in func_pol() 3570 v4rho2sigmalapl[4] = 0.0e0; in func_pol() 3573 v4rho2sigmalapl[5] = 0.0e0; in func_pol() 3576 v4rho2sigmalapl[6] = 0.0e0; in func_pol() 3579 v4rho2sigmalapl[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_gx.c | 988 v4rho2sigmalapl[0] = 0.0e0; in func_unpol() 2091 v4rho2sigmalapl[0] = 0.0e0; in func_ferr() 5237 v4rho2sigmalapl[0] = 0.0e0; in func_pol() 5240 v4rho2sigmalapl[1] = 0.0e0; in func_pol() 5243 v4rho2sigmalapl[2] = 0.0e0; in func_pol() 5246 v4rho2sigmalapl[3] = 0.0e0; in func_pol() 5249 v4rho2sigmalapl[4] = 0.0e0; in func_pol() 5252 v4rho2sigmalapl[5] = 0.0e0; in func_pol() 5255 v4rho2sigmalapl[6] = 0.0e0; in func_pol() 5258 v4rho2sigmalapl[7] = 0.0e0; in func_pol() [all …]
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H A D | hyb_mgga_x_m05.c | 871 v4rho2sigmalapl[0] = 0.0e0; in func_unpol() 1906 v4rho2sigmalapl[0] = 0.0e0; in func_ferr() 5546 v4rho2sigmalapl[0] = 0.0e0; in func_pol() 5549 v4rho2sigmalapl[1] = 0.0e0; in func_pol() 5552 v4rho2sigmalapl[2] = 0.0e0; in func_pol() 5555 v4rho2sigmalapl[3] = 0.0e0; in func_pol() 5558 v4rho2sigmalapl[4] = 0.0e0; in func_pol() 5561 v4rho2sigmalapl[5] = 0.0e0; in func_pol() 5564 v4rho2sigmalapl[6] = 0.0e0; in func_pol() 5567 v4rho2sigmalapl[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_mvs.c | 753 v4rho2sigmalapl[0] = 0.0e0; in func_unpol() 1629 v4rho2sigmalapl[0] = 0.0e0; in func_ferr() 5402 v4rho2sigmalapl[0] = 0.0e0; in func_pol() 5405 v4rho2sigmalapl[1] = 0.0e0; in func_pol() 5408 v4rho2sigmalapl[2] = 0.0e0; in func_pol() 5411 v4rho2sigmalapl[3] = 0.0e0; in func_pol() 5414 v4rho2sigmalapl[4] = 0.0e0; in func_pol() 5417 v4rho2sigmalapl[5] = 0.0e0; in func_pol() 5420 v4rho2sigmalapl[6] = 0.0e0; in func_pol() 5423 v4rho2sigmalapl[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_pbe_gx.c | 1054 v4rho2sigmalapl[0] = 0.0e0; in func_unpol() 2206 v4rho2sigmalapl[0] = 0.0e0; in func_ferr() 6321 v4rho2sigmalapl[0] = 0.0e0; in func_pol() 6324 v4rho2sigmalapl[1] = 0.0e0; in func_pol() 6327 v4rho2sigmalapl[2] = 0.0e0; in func_pol() 6330 v4rho2sigmalapl[3] = 0.0e0; in func_pol() 6333 v4rho2sigmalapl[4] = 0.0e0; in func_pol() 6336 v4rho2sigmalapl[5] = 0.0e0; in func_pol() 6339 v4rho2sigmalapl[6] = 0.0e0; in func_pol() 6342 v4rho2sigmalapl[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_m06l.c | 1150 v4rho2sigmalapl[0] = 0.0e0; in func_unpol() 2487 v4rho2sigmalapl[0] = 0.0e0; in func_ferr() 6177 v4rho2sigmalapl[0] = 0.0e0; in func_pol() 6180 v4rho2sigmalapl[1] = 0.0e0; in func_pol() 6183 v4rho2sigmalapl[2] = 0.0e0; in func_pol() 6186 v4rho2sigmalapl[3] = 0.0e0; in func_pol() 6189 v4rho2sigmalapl[4] = 0.0e0; in func_pol() 6192 v4rho2sigmalapl[5] = 0.0e0; in func_pol() 6195 v4rho2sigmalapl[6] = 0.0e0; in func_pol() 6198 v4rho2sigmalapl[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_mvsb.c | 944 v4rho2sigmalapl[0] = 0.0e0; in func_unpol() 2040 v4rho2sigmalapl[0] = 0.0e0; in func_ferr() 6258 v4rho2sigmalapl[0] = 0.0e0; in func_pol() 6261 v4rho2sigmalapl[1] = 0.0e0; in func_pol() 6264 v4rho2sigmalapl[2] = 0.0e0; in func_pol() 6267 v4rho2sigmalapl[3] = 0.0e0; in func_pol() 6270 v4rho2sigmalapl[4] = 0.0e0; in func_pol() 6273 v4rho2sigmalapl[5] = 0.0e0; in func_pol() 6276 v4rho2sigmalapl[6] = 0.0e0; in func_pol() 6279 v4rho2sigmalapl[7] = 0.0e0; in func_pol() [all …]
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/dports/science/elk/elk-7.2.42/src/ |
H A D | libxcf90.f90 | 1211 v4rho4, v4rho3sigma, v4rho3lapl, v4rho3tau, v4rho2sigma2, v4rho2sigmalapl, & 1232 … v4rho4(*), v4rho3sigma(*), v4rho3lapl(*), v4rho3tau(*), v4rho2sigma2(*), v4rho2sigmalapl(*), & local 1359 v4rho4, v4rho3sigma, v4rho3lapl, v4rho3tau, v4rho2sigma2, v4rho2sigmalapl, & 1372 … v4rho4(*), v4rho3sigma(*), v4rho3lapl(*), v4rho3tau(*), v4rho2sigma2(*), v4rho2sigmalapl(*), & local 1965 v4rho4, v4rho3sigma, v4rho3lapl, v4rho3tau, v4rho2sigma2, v4rho2sigmalapl, & argument 1985 … v4rho4(*), v4rho3sigma(*), v4rho3lapl(*), v4rho3tau(*), v4rho2sigma2(*), v4rho2sigmalapl(*), & local 2000 v4rho4, v4rho3sigma, v4rho3lapl, v4rho3tau, v4rho2sigma2, v4rho2sigmalapl, & 2163 v4rho4, v4rho3sigma, v4rho3lapl, v4rho3tau, v4rho2sigma2, v4rho2sigmalapl, & argument 2175 … v4rho4(*), v4rho3sigma(*), v4rho3lapl(*), v4rho3tau(*), v4rho2sigma2(*), v4rho2sigmalapl(*), & local 2184 v4rho4, v4rho3sigma, v4rho3lapl, v4rho3tau, v4rho2sigma2, v4rho2sigmalapl, &
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/dports/science/libxc/libxc-5.0.0/src/maple2c/mgga_vxc/ |
H A D | mgga_x_2d_prp10.c | 2293 v4rho2sigmalapl[1] = 0.0e0; in func_pol() 2296 v4rho2sigmalapl[2] = 0.0e0; in func_pol() 2299 v4rho2sigmalapl[3] = 0.0e0; in func_pol() 2302 v4rho2sigmalapl[4] = 0.0e0; in func_pol() 2305 v4rho2sigmalapl[5] = 0.0e0; in func_pol() 2308 v4rho2sigmalapl[6] = 0.0e0; in func_pol() 2311 v4rho2sigmalapl[7] = 0.0e0; in func_pol() 2314 v4rho2sigmalapl[8] = 0.0e0; in func_pol() 2317 v4rho2sigmalapl[9] = 0.0e0; in func_pol() 2320 v4rho2sigmalapl[10] = 0.0e0; in func_pol() [all …]
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