/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() 336 dim->v4sigma2tau2 = 6*3; in internal_counters_set_mgga() 600 *v4sigma2tau2 += pos*dim->v4sigma2tau2 + offset; in internal_counters_mgga_random() 694 *v4sigma2tau2 += dim->v4sigma2tau2 + offset; in internal_counters_mgga_next() 788 *v4sigma2tau2 -= dim->v4sigma2tau2 + offset; in internal_counters_mgga_prev()
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H A D | mgga.c | 154 assert(v4sigma2tau2 != NULL); in xc_mgga() 193 libxc_memset(v4sigma2tau2, 0, dim->v4sigma2tau2 *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 | 264 v4sigma2tau2_ = (double *) libxc_malloc(sizeof(double)*np*dim->v4sigma2tau2); in xc_mix_func() 430 sum_var(v4sigma2tau2); 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 | 285 v4sigma2tau2[0] = 0.0e0; in func_unpol() 600 v4sigma2tau2[0] = 0.0e0; in func_ferr() 2988 v4sigma2tau2[0] = 0.0e0; in func_pol() 2991 v4sigma2tau2[1] = 0.0e0; in func_pol() 2994 v4sigma2tau2[2] = 0.0e0; in func_pol() 2997 v4sigma2tau2[3] = 0.0e0; in func_pol() 3000 v4sigma2tau2[4] = 0.0e0; in func_pol() 3003 v4sigma2tau2[5] = 0.0e0; in func_pol() 3006 v4sigma2tau2[6] = 0.0e0; in func_pol() 3009 v4sigma2tau2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_xc_zlp.c | 316 v4sigma2tau2[0] = 0.0e0; in func_unpol() 662 v4sigma2tau2[0] = 0.0e0; in func_ferr() 3092 v4sigma2tau2[0] = 0.0e0; in func_pol() 3095 v4sigma2tau2[1] = 0.0e0; in func_pol() 3098 v4sigma2tau2[2] = 0.0e0; in func_pol() 3101 v4sigma2tau2[3] = 0.0e0; in func_pol() 3104 v4sigma2tau2[4] = 0.0e0; in func_pol() 3107 v4sigma2tau2[5] = 0.0e0; in func_pol() 3110 v4sigma2tau2[6] = 0.0e0; in func_pol() 3113 v4sigma2tau2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_gdme.c | 302 v4sigma2tau2[0] = 0.0e0; in func_unpol() 631 v4sigma2tau2[0] = 0.0e0; in func_ferr() 3407 v4sigma2tau2[0] = 0.0e0; in func_pol() 3410 v4sigma2tau2[1] = 0.0e0; in func_pol() 3413 v4sigma2tau2[2] = 0.0e0; in func_pol() 3416 v4sigma2tau2[3] = 0.0e0; in func_pol() 3419 v4sigma2tau2[4] = 0.0e0; in func_pol() 3422 v4sigma2tau2[5] = 0.0e0; in func_pol() 3425 v4sigma2tau2[6] = 0.0e0; in func_pol() 3428 v4sigma2tau2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_lta.c | 307 v4sigma2tau2[0] = 0.0e0; in func_unpol() 636 v4sigma2tau2[0] = 0.0e0; in func_ferr() 3427 v4sigma2tau2[0] = 0.0e0; in func_pol() 3430 v4sigma2tau2[1] = 0.0e0; in func_pol() 3433 v4sigma2tau2[2] = 0.0e0; in func_pol() 3436 v4sigma2tau2[3] = 0.0e0; in func_pol() 3439 v4sigma2tau2[4] = 0.0e0; in func_pol() 3442 v4sigma2tau2[5] = 0.0e0; in func_pol() 3445 v4sigma2tau2[6] = 0.0e0; in func_pol() 3448 v4sigma2tau2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_rlda.c | 400 v4sigma2tau2[0] = 0.0e0; in func_unpol() 828 v4sigma2tau2[0] = 0.0e0; in func_ferr() 3735 v4sigma2tau2[0] = 0.0e0; in func_pol() 3738 v4sigma2tau2[1] = 0.0e0; in func_pol() 3741 v4sigma2tau2[2] = 0.0e0; in func_pol() 3744 v4sigma2tau2[3] = 0.0e0; in func_pol() 3747 v4sigma2tau2[4] = 0.0e0; in func_pol() 3750 v4sigma2tau2[5] = 0.0e0; in func_pol() 3753 v4sigma2tau2[6] = 0.0e0; in func_pol() 3756 v4sigma2tau2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_c_cs.c | 330 v4sigma2tau2[0] = 0.0e0; in func_unpol() 584 v4sigma2tau2[0] = 0.0e0; in func_ferr() 4025 v4sigma2tau2[0] = 0.0e0; in func_pol() 4028 v4sigma2tau2[1] = 0.0e0; in func_pol() 4031 v4sigma2tau2[2] = 0.0e0; in func_pol() 4034 v4sigma2tau2[3] = 0.0e0; in func_pol() 4037 v4sigma2tau2[4] = 0.0e0; in func_pol() 4040 v4sigma2tau2[5] = 0.0e0; in func_pol() 4043 v4sigma2tau2[6] = 0.0e0; in func_pol() 4046 v4sigma2tau2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_2d_js17.c | 395 v4sigma2tau2[0] = 0.0e0; in func_unpol() 809 v4sigma2tau2[0] = 0.0e0; in func_ferr() 3808 v4sigma2tau2[0] = 0.0e0; in func_pol() 3811 v4sigma2tau2[1] = 0.0e0; in func_pol() 3814 v4sigma2tau2[2] = 0.0e0; in func_pol() 3817 v4sigma2tau2[3] = 0.0e0; in func_pol() 3820 v4sigma2tau2[4] = 0.0e0; in func_pol() 3823 v4sigma2tau2[5] = 0.0e0; in func_pol() 3826 v4sigma2tau2[6] = 0.0e0; in func_pol() 3829 v4sigma2tau2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_gvt4.c | 4409 v4sigma2tau2[1] = 0.0e0; in func_pol() 4412 v4sigma2tau2[2] = 0.0e0; in func_pol() 4415 v4sigma2tau2[3] = 0.0e0; in func_pol() 4418 v4sigma2tau2[4] = 0.0e0; in func_pol() 4421 v4sigma2tau2[5] = 0.0e0; in func_pol() 4424 v4sigma2tau2[6] = 0.0e0; in func_pol() 4427 v4sigma2tau2[7] = 0.0e0; in func_pol() 4430 v4sigma2tau2[8] = 0.0e0; in func_pol() 4433 v4sigma2tau2[9] = 0.0e0; in func_pol() 4436 v4sigma2tau2[10] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_pkzb.c | 4368 v4sigma2tau2[1] = 0.0e0; in func_pol() 4371 v4sigma2tau2[2] = 0.0e0; in func_pol() 4374 v4sigma2tau2[3] = 0.0e0; in func_pol() 4377 v4sigma2tau2[4] = 0.0e0; in func_pol() 4380 v4sigma2tau2[5] = 0.0e0; in func_pol() 4383 v4sigma2tau2[6] = 0.0e0; in func_pol() 4386 v4sigma2tau2[7] = 0.0e0; in func_pol() 4389 v4sigma2tau2[8] = 0.0e0; in func_pol() 4392 v4sigma2tau2[9] = 0.0e0; in func_pol() 4395 v4sigma2tau2[10] = 0.0e0; in func_pol() [all …]
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H A D | hyb_mgga_x_dldf.c | 4607 v4sigma2tau2[1] = 0.0e0; in func_pol() 4610 v4sigma2tau2[2] = 0.0e0; in func_pol() 4613 v4sigma2tau2[3] = 0.0e0; in func_pol() 4616 v4sigma2tau2[4] = 0.0e0; in func_pol() 4619 v4sigma2tau2[5] = 0.0e0; in func_pol() 4622 v4sigma2tau2[6] = 0.0e0; in func_pol() 4625 v4sigma2tau2[7] = 0.0e0; in func_pol() 4628 v4sigma2tau2[8] = 0.0e0; in func_pol() 4631 v4sigma2tau2[9] = 0.0e0; in func_pol() 4634 v4sigma2tau2[10] = 0.0e0; in func_pol() [all …]
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H A D | mgga_xc_cc06.c | 437 v4sigma2tau2[0] = 0.0e0; in func_unpol() 902 v4sigma2tau2[0] = 0.0e0; in func_ferr() 4492 v4sigma2tau2[0] = 0.0e0; in func_pol() 4495 v4sigma2tau2[1] = 0.0e0; in func_pol() 4498 v4sigma2tau2[2] = 0.0e0; in func_pol() 4501 v4sigma2tau2[3] = 0.0e0; in func_pol() 4504 v4sigma2tau2[4] = 0.0e0; in func_pol() 4507 v4sigma2tau2[5] = 0.0e0; in func_pol() 4510 v4sigma2tau2[6] = 0.0e0; in func_pol() 4513 v4sigma2tau2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_tau_hcth.c | 4612 v4sigma2tau2[1] = 0.0e0; in func_pol() 4615 v4sigma2tau2[2] = 0.0e0; in func_pol() 4618 v4sigma2tau2[3] = 0.0e0; in func_pol() 4621 v4sigma2tau2[4] = 0.0e0; in func_pol() 4624 v4sigma2tau2[5] = 0.0e0; in func_pol() 4627 v4sigma2tau2[6] = 0.0e0; in func_pol() 4630 v4sigma2tau2[7] = 0.0e0; in func_pol() 4633 v4sigma2tau2[8] = 0.0e0; in func_pol() 4636 v4sigma2tau2[9] = 0.0e0; in func_pol() 4639 v4sigma2tau2[10] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_gx.c | 6389 v4sigma2tau2[1] = 0.0e0; in func_pol() 6392 v4sigma2tau2[2] = 0.0e0; in func_pol() 6395 v4sigma2tau2[3] = 0.0e0; in func_pol() 6398 v4sigma2tau2[4] = 0.0e0; in func_pol() 6401 v4sigma2tau2[5] = 0.0e0; in func_pol() 6404 v4sigma2tau2[6] = 0.0e0; in func_pol() 6407 v4sigma2tau2[7] = 0.0e0; in func_pol() 6410 v4sigma2tau2[8] = 0.0e0; in func_pol() 6413 v4sigma2tau2[9] = 0.0e0; in func_pol() 6416 v4sigma2tau2[10] = 0.0e0; in func_pol() [all …]
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H A D | hyb_mgga_x_m05.c | 6681 v4sigma2tau2[1] = 0.0e0; in func_pol() 6684 v4sigma2tau2[2] = 0.0e0; in func_pol() 6687 v4sigma2tau2[3] = 0.0e0; in func_pol() 6690 v4sigma2tau2[4] = 0.0e0; in func_pol() 6693 v4sigma2tau2[5] = 0.0e0; in func_pol() 6696 v4sigma2tau2[6] = 0.0e0; in func_pol() 6699 v4sigma2tau2[7] = 0.0e0; in func_pol() 6702 v4sigma2tau2[8] = 0.0e0; in func_pol() 6705 v4sigma2tau2[9] = 0.0e0; in func_pol() 6708 v4sigma2tau2[10] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_mvs.c | 6633 v4sigma2tau2[1] = 0.0e0; in func_pol() 6636 v4sigma2tau2[2] = 0.0e0; in func_pol() 6639 v4sigma2tau2[3] = 0.0e0; in func_pol() 6642 v4sigma2tau2[4] = 0.0e0; in func_pol() 6645 v4sigma2tau2[5] = 0.0e0; in func_pol() 6648 v4sigma2tau2[6] = 0.0e0; in func_pol() 6651 v4sigma2tau2[7] = 0.0e0; in func_pol() 6654 v4sigma2tau2[8] = 0.0e0; in func_pol() 6657 v4sigma2tau2[9] = 0.0e0; in func_pol() 6660 v4sigma2tau2[10] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_pbe_gx.c | 7525 v4sigma2tau2[1] = 0.0e0; in func_pol() 7528 v4sigma2tau2[2] = 0.0e0; in func_pol() 7531 v4sigma2tau2[3] = 0.0e0; in func_pol() 7534 v4sigma2tau2[4] = 0.0e0; in func_pol() 7537 v4sigma2tau2[5] = 0.0e0; in func_pol() 7540 v4sigma2tau2[6] = 0.0e0; in func_pol() 7543 v4sigma2tau2[7] = 0.0e0; in func_pol() 7546 v4sigma2tau2[8] = 0.0e0; in func_pol() 7549 v4sigma2tau2[9] = 0.0e0; in func_pol() 7552 v4sigma2tau2[10] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_m06l.c | 7339 v4sigma2tau2[1] = 0.0e0; in func_pol() 7342 v4sigma2tau2[2] = 0.0e0; in func_pol() 7345 v4sigma2tau2[3] = 0.0e0; in func_pol() 7348 v4sigma2tau2[4] = 0.0e0; in func_pol() 7351 v4sigma2tau2[5] = 0.0e0; in func_pol() 7354 v4sigma2tau2[6] = 0.0e0; in func_pol() 7357 v4sigma2tau2[7] = 0.0e0; in func_pol() 7360 v4sigma2tau2[8] = 0.0e0; in func_pol() 7363 v4sigma2tau2[9] = 0.0e0; in func_pol() 7366 v4sigma2tau2[10] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_mvsb.c | 7490 v4sigma2tau2[1] = 0.0e0; in func_pol() 7493 v4sigma2tau2[2] = 0.0e0; in func_pol() 7496 v4sigma2tau2[3] = 0.0e0; in func_pol() 7499 v4sigma2tau2[4] = 0.0e0; in func_pol() 7502 v4sigma2tau2[5] = 0.0e0; in func_pol() 7505 v4sigma2tau2[6] = 0.0e0; in func_pol() 7508 v4sigma2tau2[7] = 0.0e0; in func_pol() 7511 v4sigma2tau2[8] = 0.0e0; in func_pol() 7514 v4sigma2tau2[9] = 0.0e0; in func_pol() 7517 v4sigma2tau2[10] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_ms.c | 7254 v4sigma2tau2[1] = 0.0e0; in func_pol() 7257 v4sigma2tau2[2] = 0.0e0; in func_pol() 7260 v4sigma2tau2[3] = 0.0e0; in func_pol() 7263 v4sigma2tau2[4] = 0.0e0; in func_pol() 7266 v4sigma2tau2[5] = 0.0e0; in func_pol() 7269 v4sigma2tau2[6] = 0.0e0; in func_pol() 7272 v4sigma2tau2[7] = 0.0e0; in func_pol() 7275 v4sigma2tau2[8] = 0.0e0; in func_pol() 7278 v4sigma2tau2[9] = 0.0e0; in func_pol() 7281 v4sigma2tau2[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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