/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() 334 dim->v4sigma2lapl2 = 6*3; in internal_counters_set_mgga() 583 *v4sigma2lapl2 += pos*dim->v4sigma2lapl2 + offset; in internal_counters_mgga_random() 677 *v4sigma2lapl2 += dim->v4sigma2lapl2 + offset; in internal_counters_mgga_next() 771 *v4sigma2lapl2 -= dim->v4sigma2lapl2 + offset; in internal_counters_mgga_prev()
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H A D | mgga.c | 170 assert(v4sigma2lapl2 != NULL); in xc_mgga() 209 libxc_memset(v4sigma2lapl2, 0, dim->v4sigma2lapl2 *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 | 262 v4sigma2lapl2_ = (double *) libxc_malloc(sizeof(double)*np*dim->v4sigma2lapl2); in xc_mix_func() 413 sum_var(v4sigma2lapl2); 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 | 279 v4sigma2lapl2[0] = 0.0e0; in func_unpol() 594 v4sigma2lapl2[0] = 0.0e0; in func_ferr() 2862 v4sigma2lapl2[0] = 0.0e0; in func_pol() 2865 v4sigma2lapl2[1] = 0.0e0; in func_pol() 2868 v4sigma2lapl2[2] = 0.0e0; in func_pol() 2871 v4sigma2lapl2[3] = 0.0e0; in func_pol() 2874 v4sigma2lapl2[4] = 0.0e0; in func_pol() 2877 v4sigma2lapl2[5] = 0.0e0; in func_pol() 2880 v4sigma2lapl2[6] = 0.0e0; in func_pol() 2883 v4sigma2lapl2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_xc_zlp.c | 310 v4sigma2lapl2[0] = 0.0e0; in func_unpol() 656 v4sigma2lapl2[0] = 0.0e0; in func_ferr() 2966 v4sigma2lapl2[0] = 0.0e0; in func_pol() 2969 v4sigma2lapl2[1] = 0.0e0; in func_pol() 2972 v4sigma2lapl2[2] = 0.0e0; in func_pol() 2975 v4sigma2lapl2[3] = 0.0e0; in func_pol() 2978 v4sigma2lapl2[4] = 0.0e0; in func_pol() 2981 v4sigma2lapl2[5] = 0.0e0; in func_pol() 2984 v4sigma2lapl2[6] = 0.0e0; in func_pol() 2987 v4sigma2lapl2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_gdme.c | 296 v4sigma2lapl2[0] = 0.0e0; in func_unpol() 625 v4sigma2lapl2[0] = 0.0e0; in func_ferr() 3281 v4sigma2lapl2[0] = 0.0e0; in func_pol() 3284 v4sigma2lapl2[1] = 0.0e0; in func_pol() 3287 v4sigma2lapl2[2] = 0.0e0; in func_pol() 3290 v4sigma2lapl2[3] = 0.0e0; in func_pol() 3293 v4sigma2lapl2[4] = 0.0e0; in func_pol() 3296 v4sigma2lapl2[5] = 0.0e0; in func_pol() 3299 v4sigma2lapl2[6] = 0.0e0; in func_pol() 3302 v4sigma2lapl2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_lta.c | 301 v4sigma2lapl2[0] = 0.0e0; in func_unpol() 630 v4sigma2lapl2[0] = 0.0e0; in func_ferr() 3301 v4sigma2lapl2[0] = 0.0e0; in func_pol() 3304 v4sigma2lapl2[1] = 0.0e0; in func_pol() 3307 v4sigma2lapl2[2] = 0.0e0; in func_pol() 3310 v4sigma2lapl2[3] = 0.0e0; in func_pol() 3313 v4sigma2lapl2[4] = 0.0e0; in func_pol() 3316 v4sigma2lapl2[5] = 0.0e0; in func_pol() 3319 v4sigma2lapl2[6] = 0.0e0; in func_pol() 3322 v4sigma2lapl2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_rlda.c | 394 v4sigma2lapl2[0] = 0.0e0; in func_unpol() 822 v4sigma2lapl2[0] = 0.0e0; in func_ferr() 3609 v4sigma2lapl2[0] = 0.0e0; in func_pol() 3612 v4sigma2lapl2[1] = 0.0e0; in func_pol() 3615 v4sigma2lapl2[2] = 0.0e0; in func_pol() 3618 v4sigma2lapl2[3] = 0.0e0; in func_pol() 3621 v4sigma2lapl2[4] = 0.0e0; in func_pol() 3624 v4sigma2lapl2[5] = 0.0e0; in func_pol() 3627 v4sigma2lapl2[6] = 0.0e0; in func_pol() 3630 v4sigma2lapl2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_c_cs.c | 324 v4sigma2lapl2[0] = 0.0e0; in func_unpol() 578 v4sigma2lapl2[0] = 0.0e0; in func_ferr() 3899 v4sigma2lapl2[0] = 0.0e0; in func_pol() 3902 v4sigma2lapl2[1] = 0.0e0; in func_pol() 3905 v4sigma2lapl2[2] = 0.0e0; in func_pol() 3908 v4sigma2lapl2[3] = 0.0e0; in func_pol() 3911 v4sigma2lapl2[4] = 0.0e0; in func_pol() 3914 v4sigma2lapl2[5] = 0.0e0; in func_pol() 3917 v4sigma2lapl2[6] = 0.0e0; in func_pol() 3920 v4sigma2lapl2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_2d_js17.c | 389 v4sigma2lapl2[0] = 0.0e0; in func_unpol() 803 v4sigma2lapl2[0] = 0.0e0; in func_ferr() 3682 v4sigma2lapl2[0] = 0.0e0; in func_pol() 3685 v4sigma2lapl2[1] = 0.0e0; in func_pol() 3688 v4sigma2lapl2[2] = 0.0e0; in func_pol() 3691 v4sigma2lapl2[3] = 0.0e0; in func_pol() 3694 v4sigma2lapl2[4] = 0.0e0; in func_pol() 3697 v4sigma2lapl2[5] = 0.0e0; in func_pol() 3700 v4sigma2lapl2[6] = 0.0e0; in func_pol() 3703 v4sigma2lapl2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_gvt4.c | 575 v4sigma2lapl2[0] = 0.0e0; in func_unpol() 1167 v4sigma2lapl2[0] = 0.0e0; in func_ferr() 4279 v4sigma2lapl2[0] = 0.0e0; in func_pol() 4282 v4sigma2lapl2[1] = 0.0e0; in func_pol() 4285 v4sigma2lapl2[2] = 0.0e0; in func_pol() 4288 v4sigma2lapl2[3] = 0.0e0; in func_pol() 4291 v4sigma2lapl2[4] = 0.0e0; in func_pol() 4294 v4sigma2lapl2[5] = 0.0e0; in func_pol() 4297 v4sigma2lapl2[6] = 0.0e0; in func_pol() 4300 v4sigma2lapl2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_pkzb.c | 469 v4sigma2lapl2[0] = 0.0e0; in func_unpol() 958 v4sigma2lapl2[0] = 0.0e0; in func_ferr() 4238 v4sigma2lapl2[0] = 0.0e0; in func_pol() 4241 v4sigma2lapl2[1] = 0.0e0; in func_pol() 4244 v4sigma2lapl2[2] = 0.0e0; in func_pol() 4247 v4sigma2lapl2[3] = 0.0e0; in func_pol() 4250 v4sigma2lapl2[4] = 0.0e0; in func_pol() 4253 v4sigma2lapl2[5] = 0.0e0; in func_pol() 4256 v4sigma2lapl2[6] = 0.0e0; in func_pol() 4259 v4sigma2lapl2[7] = 0.0e0; in func_pol() [all …]
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H A D | hyb_mgga_x_dldf.c | 493 v4sigma2lapl2[0] = 0.0e0; in func_unpol() 985 v4sigma2lapl2[0] = 0.0e0; in func_ferr() 4478 v4sigma2lapl2[0] = 0.0e0; in func_pol() 4481 v4sigma2lapl2[1] = 0.0e0; in func_pol() 4484 v4sigma2lapl2[2] = 0.0e0; in func_pol() 4487 v4sigma2lapl2[3] = 0.0e0; in func_pol() 4490 v4sigma2lapl2[4] = 0.0e0; in func_pol() 4493 v4sigma2lapl2[5] = 0.0e0; in func_pol() 4496 v4sigma2lapl2[6] = 0.0e0; in func_pol() 4499 v4sigma2lapl2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_xc_cc06.c | 431 v4sigma2lapl2[0] = 0.0e0; in func_unpol() 896 v4sigma2lapl2[0] = 0.0e0; in func_ferr() 4366 v4sigma2lapl2[0] = 0.0e0; in func_pol() 4369 v4sigma2lapl2[1] = 0.0e0; in func_pol() 4372 v4sigma2lapl2[2] = 0.0e0; in func_pol() 4375 v4sigma2lapl2[3] = 0.0e0; in func_pol() 4378 v4sigma2lapl2[4] = 0.0e0; in func_pol() 4381 v4sigma2lapl2[5] = 0.0e0; in func_pol() 4384 v4sigma2lapl2[6] = 0.0e0; in func_pol() 4387 v4sigma2lapl2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_tau_hcth.c | 606 v4sigma2lapl2[0] = 0.0e0; in func_unpol() 1232 v4sigma2lapl2[0] = 0.0e0; in func_ferr() 4483 v4sigma2lapl2[0] = 0.0e0; in func_pol() 4486 v4sigma2lapl2[1] = 0.0e0; in func_pol() 4489 v4sigma2lapl2[2] = 0.0e0; in func_pol() 4492 v4sigma2lapl2[3] = 0.0e0; in func_pol() 4495 v4sigma2lapl2[4] = 0.0e0; in func_pol() 4498 v4sigma2lapl2[5] = 0.0e0; in func_pol() 4501 v4sigma2lapl2[6] = 0.0e0; in func_pol() 4504 v4sigma2lapl2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_gx.c | 1145 v4sigma2lapl2[0] = 0.0e0; in func_unpol() 2210 v4sigma2lapl2[0] = 0.0e0; in func_ferr() 6257 v4sigma2lapl2[0] = 0.0e0; in func_pol() 6260 v4sigma2lapl2[1] = 0.0e0; in func_pol() 6263 v4sigma2lapl2[2] = 0.0e0; in func_pol() 6266 v4sigma2lapl2[3] = 0.0e0; in func_pol() 6269 v4sigma2lapl2[4] = 0.0e0; in func_pol() 6272 v4sigma2lapl2[5] = 0.0e0; in func_pol() 6275 v4sigma2lapl2[6] = 0.0e0; in func_pol() 6278 v4sigma2lapl2[7] = 0.0e0; in func_pol() [all …]
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H A D | hyb_mgga_x_m05.c | 966 v4sigma2lapl2[0] = 0.0e0; in func_unpol() 2008 v4sigma2lapl2[0] = 0.0e0; in func_ferr() 6552 v4sigma2lapl2[0] = 0.0e0; in func_pol() 6555 v4sigma2lapl2[1] = 0.0e0; in func_pol() 6558 v4sigma2lapl2[2] = 0.0e0; in func_pol() 6561 v4sigma2lapl2[3] = 0.0e0; in func_pol() 6564 v4sigma2lapl2[4] = 0.0e0; in func_pol() 6567 v4sigma2lapl2[5] = 0.0e0; in func_pol() 6570 v4sigma2lapl2[6] = 0.0e0; in func_pol() 6573 v4sigma2lapl2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_mvs.c | 878 v4sigma2lapl2[0] = 0.0e0; in func_unpol() 1753 v4sigma2lapl2[0] = 0.0e0; in func_ferr() 6501 v4sigma2lapl2[0] = 0.0e0; in func_pol() 6504 v4sigma2lapl2[1] = 0.0e0; in func_pol() 6507 v4sigma2lapl2[2] = 0.0e0; in func_pol() 6510 v4sigma2lapl2[3] = 0.0e0; in func_pol() 6513 v4sigma2lapl2[4] = 0.0e0; in func_pol() 6516 v4sigma2lapl2[5] = 0.0e0; in func_pol() 6519 v4sigma2lapl2[6] = 0.0e0; in func_pol() 6522 v4sigma2lapl2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_pbe_gx.c | 1200 v4sigma2lapl2[0] = 0.0e0; in func_unpol() 2318 v4sigma2lapl2[0] = 0.0e0; in func_ferr() 7394 v4sigma2lapl2[0] = 0.0e0; in func_pol() 7397 v4sigma2lapl2[1] = 0.0e0; in func_pol() 7400 v4sigma2lapl2[2] = 0.0e0; in func_pol() 7403 v4sigma2lapl2[3] = 0.0e0; in func_pol() 7406 v4sigma2lapl2[4] = 0.0e0; in func_pol() 7409 v4sigma2lapl2[5] = 0.0e0; in func_pol() 7412 v4sigma2lapl2[6] = 0.0e0; in func_pol() 7415 v4sigma2lapl2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_m06l.c | 1275 v4sigma2lapl2[0] = 0.0e0; in func_unpol() 2612 v4sigma2lapl2[0] = 0.0e0; in func_ferr() 7209 v4sigma2lapl2[0] = 0.0e0; in func_pol() 7212 v4sigma2lapl2[1] = 0.0e0; in func_pol() 7215 v4sigma2lapl2[2] = 0.0e0; in func_pol() 7218 v4sigma2lapl2[3] = 0.0e0; in func_pol() 7221 v4sigma2lapl2[4] = 0.0e0; in func_pol() 7224 v4sigma2lapl2[5] = 0.0e0; in func_pol() 7227 v4sigma2lapl2[6] = 0.0e0; in func_pol() 7230 v4sigma2lapl2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_mvsb.c | 1074 v4sigma2lapl2[0] = 0.0e0; in func_unpol() 2163 v4sigma2lapl2[0] = 0.0e0; in func_ferr() 7357 v4sigma2lapl2[0] = 0.0e0; in func_pol() 7360 v4sigma2lapl2[1] = 0.0e0; in func_pol() 7363 v4sigma2lapl2[2] = 0.0e0; in func_pol() 7366 v4sigma2lapl2[3] = 0.0e0; in func_pol() 7369 v4sigma2lapl2[4] = 0.0e0; in func_pol() 7372 v4sigma2lapl2[5] = 0.0e0; in func_pol() 7375 v4sigma2lapl2[6] = 0.0e0; in func_pol() 7378 v4sigma2lapl2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_ms.c | 1310 v4sigma2lapl2[0] = 0.0e0; in func_unpol() 2596 v4sigma2lapl2[0] = 0.0e0; in func_ferr() 7117 v4sigma2lapl2[0] = 0.0e0; in func_pol() 7120 v4sigma2lapl2[1] = 0.0e0; in func_pol() 7123 v4sigma2lapl2[2] = 0.0e0; in func_pol() 7126 v4sigma2lapl2[3] = 0.0e0; in func_pol() 7129 v4sigma2lapl2[4] = 0.0e0; in func_pol() 7132 v4sigma2lapl2[5] = 0.0e0; in func_pol() 7135 v4sigma2lapl2[6] = 0.0e0; in func_pol() 7138 v4sigma2lapl2[7] = 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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