/dports/science/libxc/libxc-5.0.0/src/ |
H A D | util.c | 284 dim->v4sigma2lapltau = dim->v4sigma2tau2 = dim->v4sigmalapl3 = dim->v4sigmalapl2tau = 1; in internal_counters_set_mgga() 335 dim->v4sigma2lapltau = 6*2*2; in internal_counters_set_mgga() 584 *v4sigma2lapltau += pos*dim->v4sigma2lapltau + offset; in internal_counters_mgga_random() 678 *v4sigma2lapltau += dim->v4sigma2lapltau + offset; in internal_counters_mgga_next() 772 *v4sigma2lapltau -= dim->v4sigma2lapltau + offset; in internal_counters_mgga_prev()
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H A D | mgga.c | 171 assert(v4sigma2lapltau != NULL); in xc_mgga() 210 libxc_memset(v4sigma2lapltau, 0, dim->v4sigma2lapltau *np*sizeof(double)); in xc_mgga() 417 … double *v4sigma2lapltau, double *v4sigma2tau2, double *v4sigmalapl3, double *v4sigmalapl2tau, in xc_mgga_lxc() argument 431 v4sigma2lapltau, v4sigma2tau2, v4sigmalapl3, v4sigmalapl2tau, 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 | 109 P_ v4sigma2lapltau, P_ v4sigma2tau2, P_ v4sigmalapl3, P_ v4sigmalapl2tau,\ 365 double *v4sigma2lapltau, double *v4sigma2tau2, double *v4sigmalapl3, double *v4sigmalapl2tau,
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H A D | mix_func.c | 263 v4sigma2lapltau_ = (double *) libxc_malloc(sizeof(double)*np*dim->v4sigma2lapltau); in xc_mix_func() 414 sum_var(v4sigma2lapltau); 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 | 282 v4sigma2lapltau[0] = 0.0e0; in func_unpol() 597 v4sigma2lapltau[0] = 0.0e0; in func_ferr() 2916 v4sigma2lapltau[0] = 0.0e0; in func_pol() 2919 v4sigma2lapltau[1] = 0.0e0; in func_pol() 2922 v4sigma2lapltau[2] = 0.0e0; in func_pol() 2925 v4sigma2lapltau[3] = 0.0e0; in func_pol() 2928 v4sigma2lapltau[4] = 0.0e0; in func_pol() 2931 v4sigma2lapltau[5] = 0.0e0; in func_pol() 2934 v4sigma2lapltau[6] = 0.0e0; in func_pol() 2937 v4sigma2lapltau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_xc_zlp.c | 313 v4sigma2lapltau[0] = 0.0e0; in func_unpol() 659 v4sigma2lapltau[0] = 0.0e0; in func_ferr() 3020 v4sigma2lapltau[0] = 0.0e0; in func_pol() 3023 v4sigma2lapltau[1] = 0.0e0; in func_pol() 3026 v4sigma2lapltau[2] = 0.0e0; in func_pol() 3029 v4sigma2lapltau[3] = 0.0e0; in func_pol() 3032 v4sigma2lapltau[4] = 0.0e0; in func_pol() 3035 v4sigma2lapltau[5] = 0.0e0; in func_pol() 3038 v4sigma2lapltau[6] = 0.0e0; in func_pol() 3041 v4sigma2lapltau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_gdme.c | 299 v4sigma2lapltau[0] = 0.0e0; in func_unpol() 628 v4sigma2lapltau[0] = 0.0e0; in func_ferr() 3335 v4sigma2lapltau[0] = 0.0e0; in func_pol() 3338 v4sigma2lapltau[1] = 0.0e0; in func_pol() 3341 v4sigma2lapltau[2] = 0.0e0; in func_pol() 3344 v4sigma2lapltau[3] = 0.0e0; in func_pol() 3347 v4sigma2lapltau[4] = 0.0e0; in func_pol() 3350 v4sigma2lapltau[5] = 0.0e0; in func_pol() 3353 v4sigma2lapltau[6] = 0.0e0; in func_pol() 3356 v4sigma2lapltau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_lta.c | 304 v4sigma2lapltau[0] = 0.0e0; in func_unpol() 633 v4sigma2lapltau[0] = 0.0e0; in func_ferr() 3355 v4sigma2lapltau[0] = 0.0e0; in func_pol() 3358 v4sigma2lapltau[1] = 0.0e0; in func_pol() 3361 v4sigma2lapltau[2] = 0.0e0; in func_pol() 3364 v4sigma2lapltau[3] = 0.0e0; in func_pol() 3367 v4sigma2lapltau[4] = 0.0e0; in func_pol() 3370 v4sigma2lapltau[5] = 0.0e0; in func_pol() 3373 v4sigma2lapltau[6] = 0.0e0; in func_pol() 3376 v4sigma2lapltau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_rlda.c | 397 v4sigma2lapltau[0] = 0.0e0; in func_unpol() 825 v4sigma2lapltau[0] = 0.0e0; in func_ferr() 3663 v4sigma2lapltau[0] = 0.0e0; in func_pol() 3666 v4sigma2lapltau[1] = 0.0e0; in func_pol() 3669 v4sigma2lapltau[2] = 0.0e0; in func_pol() 3672 v4sigma2lapltau[3] = 0.0e0; in func_pol() 3675 v4sigma2lapltau[4] = 0.0e0; in func_pol() 3678 v4sigma2lapltau[5] = 0.0e0; in func_pol() 3681 v4sigma2lapltau[6] = 0.0e0; in func_pol() 3684 v4sigma2lapltau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_c_cs.c | 327 v4sigma2lapltau[0] = 0.0e0; in func_unpol() 581 v4sigma2lapltau[0] = 0.0e0; in func_ferr() 3953 v4sigma2lapltau[0] = 0.0e0; in func_pol() 3956 v4sigma2lapltau[1] = 0.0e0; in func_pol() 3959 v4sigma2lapltau[2] = 0.0e0; in func_pol() 3962 v4sigma2lapltau[3] = 0.0e0; in func_pol() 3965 v4sigma2lapltau[4] = 0.0e0; in func_pol() 3968 v4sigma2lapltau[5] = 0.0e0; in func_pol() 3971 v4sigma2lapltau[6] = 0.0e0; in func_pol() 3974 v4sigma2lapltau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_2d_js17.c | 392 v4sigma2lapltau[0] = 0.0e0; in func_unpol() 806 v4sigma2lapltau[0] = 0.0e0; in func_ferr() 3736 v4sigma2lapltau[0] = 0.0e0; in func_pol() 3739 v4sigma2lapltau[1] = 0.0e0; in func_pol() 3742 v4sigma2lapltau[2] = 0.0e0; in func_pol() 3745 v4sigma2lapltau[3] = 0.0e0; in func_pol() 3748 v4sigma2lapltau[4] = 0.0e0; in func_pol() 3751 v4sigma2lapltau[5] = 0.0e0; in func_pol() 3754 v4sigma2lapltau[6] = 0.0e0; in func_pol() 3757 v4sigma2lapltau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_gvt4.c | 578 v4sigma2lapltau[0] = 0.0e0; in func_unpol() 1170 v4sigma2lapltau[0] = 0.0e0; in func_ferr() 4333 v4sigma2lapltau[0] = 0.0e0; in func_pol() 4336 v4sigma2lapltau[1] = 0.0e0; in func_pol() 4339 v4sigma2lapltau[2] = 0.0e0; in func_pol() 4342 v4sigma2lapltau[3] = 0.0e0; in func_pol() 4345 v4sigma2lapltau[4] = 0.0e0; in func_pol() 4348 v4sigma2lapltau[5] = 0.0e0; in func_pol() 4351 v4sigma2lapltau[6] = 0.0e0; in func_pol() 4354 v4sigma2lapltau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_pkzb.c | 472 v4sigma2lapltau[0] = 0.0e0; in func_unpol() 961 v4sigma2lapltau[0] = 0.0e0; in func_ferr() 4292 v4sigma2lapltau[0] = 0.0e0; in func_pol() 4295 v4sigma2lapltau[1] = 0.0e0; in func_pol() 4298 v4sigma2lapltau[2] = 0.0e0; in func_pol() 4301 v4sigma2lapltau[3] = 0.0e0; in func_pol() 4304 v4sigma2lapltau[4] = 0.0e0; in func_pol() 4307 v4sigma2lapltau[5] = 0.0e0; in func_pol() 4310 v4sigma2lapltau[6] = 0.0e0; in func_pol() 4313 v4sigma2lapltau[7] = 0.0e0; in func_pol() [all …]
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H A D | hyb_mgga_x_dldf.c | 496 v4sigma2lapltau[0] = 0.0e0; in func_unpol() 988 v4sigma2lapltau[0] = 0.0e0; in func_ferr() 4532 v4sigma2lapltau[0] = 0.0e0; in func_pol() 4535 v4sigma2lapltau[1] = 0.0e0; in func_pol() 4538 v4sigma2lapltau[2] = 0.0e0; in func_pol() 4541 v4sigma2lapltau[3] = 0.0e0; in func_pol() 4544 v4sigma2lapltau[4] = 0.0e0; in func_pol() 4547 v4sigma2lapltau[5] = 0.0e0; in func_pol() 4550 v4sigma2lapltau[6] = 0.0e0; in func_pol() 4553 v4sigma2lapltau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_xc_cc06.c | 434 v4sigma2lapltau[0] = 0.0e0; in func_unpol() 899 v4sigma2lapltau[0] = 0.0e0; in func_ferr() 4420 v4sigma2lapltau[0] = 0.0e0; in func_pol() 4423 v4sigma2lapltau[1] = 0.0e0; in func_pol() 4426 v4sigma2lapltau[2] = 0.0e0; in func_pol() 4429 v4sigma2lapltau[3] = 0.0e0; in func_pol() 4432 v4sigma2lapltau[4] = 0.0e0; in func_pol() 4435 v4sigma2lapltau[5] = 0.0e0; in func_pol() 4438 v4sigma2lapltau[6] = 0.0e0; in func_pol() 4441 v4sigma2lapltau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_tau_hcth.c | 609 v4sigma2lapltau[0] = 0.0e0; in func_unpol() 1235 v4sigma2lapltau[0] = 0.0e0; in func_ferr() 4537 v4sigma2lapltau[0] = 0.0e0; in func_pol() 4540 v4sigma2lapltau[1] = 0.0e0; in func_pol() 4543 v4sigma2lapltau[2] = 0.0e0; in func_pol() 4546 v4sigma2lapltau[3] = 0.0e0; in func_pol() 4549 v4sigma2lapltau[4] = 0.0e0; in func_pol() 4552 v4sigma2lapltau[5] = 0.0e0; in func_pol() 4555 v4sigma2lapltau[6] = 0.0e0; in func_pol() 4558 v4sigma2lapltau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_gx.c | 1148 v4sigma2lapltau[0] = 0.0e0; in func_unpol() 2213 v4sigma2lapltau[0] = 0.0e0; in func_ferr() 6311 v4sigma2lapltau[0] = 0.0e0; in func_pol() 6314 v4sigma2lapltau[1] = 0.0e0; in func_pol() 6317 v4sigma2lapltau[2] = 0.0e0; in func_pol() 6320 v4sigma2lapltau[3] = 0.0e0; in func_pol() 6323 v4sigma2lapltau[4] = 0.0e0; in func_pol() 6326 v4sigma2lapltau[5] = 0.0e0; in func_pol() 6329 v4sigma2lapltau[6] = 0.0e0; in func_pol() 6332 v4sigma2lapltau[7] = 0.0e0; in func_pol() [all …]
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H A D | hyb_mgga_x_m05.c | 969 v4sigma2lapltau[0] = 0.0e0; in func_unpol() 2011 v4sigma2lapltau[0] = 0.0e0; in func_ferr() 6606 v4sigma2lapltau[0] = 0.0e0; in func_pol() 6609 v4sigma2lapltau[1] = 0.0e0; in func_pol() 6612 v4sigma2lapltau[2] = 0.0e0; in func_pol() 6615 v4sigma2lapltau[3] = 0.0e0; in func_pol() 6618 v4sigma2lapltau[4] = 0.0e0; in func_pol() 6621 v4sigma2lapltau[5] = 0.0e0; in func_pol() 6624 v4sigma2lapltau[6] = 0.0e0; in func_pol() 6627 v4sigma2lapltau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_mvs.c | 881 v4sigma2lapltau[0] = 0.0e0; in func_unpol() 1756 v4sigma2lapltau[0] = 0.0e0; in func_ferr() 6555 v4sigma2lapltau[0] = 0.0e0; in func_pol() 6558 v4sigma2lapltau[1] = 0.0e0; in func_pol() 6561 v4sigma2lapltau[2] = 0.0e0; in func_pol() 6564 v4sigma2lapltau[3] = 0.0e0; in func_pol() 6567 v4sigma2lapltau[4] = 0.0e0; in func_pol() 6570 v4sigma2lapltau[5] = 0.0e0; in func_pol() 6573 v4sigma2lapltau[6] = 0.0e0; in func_pol() 6576 v4sigma2lapltau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_pbe_gx.c | 1203 v4sigma2lapltau[0] = 0.0e0; in func_unpol() 2321 v4sigma2lapltau[0] = 0.0e0; in func_ferr() 7448 v4sigma2lapltau[0] = 0.0e0; in func_pol() 7451 v4sigma2lapltau[1] = 0.0e0; in func_pol() 7454 v4sigma2lapltau[2] = 0.0e0; in func_pol() 7457 v4sigma2lapltau[3] = 0.0e0; in func_pol() 7460 v4sigma2lapltau[4] = 0.0e0; in func_pol() 7463 v4sigma2lapltau[5] = 0.0e0; in func_pol() 7466 v4sigma2lapltau[6] = 0.0e0; in func_pol() 7469 v4sigma2lapltau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_m06l.c | 1278 v4sigma2lapltau[0] = 0.0e0; in func_unpol() 2615 v4sigma2lapltau[0] = 0.0e0; in func_ferr() 7263 v4sigma2lapltau[0] = 0.0e0; in func_pol() 7266 v4sigma2lapltau[1] = 0.0e0; in func_pol() 7269 v4sigma2lapltau[2] = 0.0e0; in func_pol() 7272 v4sigma2lapltau[3] = 0.0e0; in func_pol() 7275 v4sigma2lapltau[4] = 0.0e0; in func_pol() 7278 v4sigma2lapltau[5] = 0.0e0; in func_pol() 7281 v4sigma2lapltau[6] = 0.0e0; in func_pol() 7284 v4sigma2lapltau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_mvsb.c | 1077 v4sigma2lapltau[0] = 0.0e0; in func_unpol() 2166 v4sigma2lapltau[0] = 0.0e0; in func_ferr() 7411 v4sigma2lapltau[0] = 0.0e0; in func_pol() 7414 v4sigma2lapltau[1] = 0.0e0; in func_pol() 7417 v4sigma2lapltau[2] = 0.0e0; in func_pol() 7420 v4sigma2lapltau[3] = 0.0e0; in func_pol() 7423 v4sigma2lapltau[4] = 0.0e0; in func_pol() 7426 v4sigma2lapltau[5] = 0.0e0; in func_pol() 7429 v4sigma2lapltau[6] = 0.0e0; in func_pol() 7432 v4sigma2lapltau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_ms.c | 1313 v4sigma2lapltau[0] = 0.0e0; in func_unpol() 2599 v4sigma2lapltau[0] = 0.0e0; in func_ferr() 7171 v4sigma2lapltau[0] = 0.0e0; in func_pol() 7174 v4sigma2lapltau[1] = 0.0e0; in func_pol() 7177 v4sigma2lapltau[2] = 0.0e0; in func_pol() 7180 v4sigma2lapltau[3] = 0.0e0; in func_pol() 7183 v4sigma2lapltau[4] = 0.0e0; in func_pol() 7186 v4sigma2lapltau[5] = 0.0e0; in func_pol() 7189 v4sigma2lapltau[6] = 0.0e0; in func_pol() 7192 v4sigma2lapltau[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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