/dports/science/libxc/libxc-5.0.0/src/ |
H A D | util.c | 286 dim->v4lapl2tau2 = dim->v4lapltau3 = dim->v4tau4 =1; in internal_counters_set_mgga() 343 dim->v4lapl2tau2 = 3*3; in internal_counters_set_mgga() 590 *v4lapl2tau2 += pos*dim->v4lapl2tau2 + offset; in internal_counters_mgga_random() 684 *v4lapl2tau2 += dim->v4lapl2tau2 + offset; in internal_counters_mgga_next() 778 *v4lapl2tau2 -= dim->v4lapl2tau2 + offset; in internal_counters_mgga_prev()
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H A D | mgga.c | 177 assert(v4lapl2tau2 != NULL); in xc_mgga() 216 libxc_memset(v4lapl2tau2, 0, dim->v4lapl2tau2 *np*sizeof(double)); in xc_mgga() 419 double *v4lapl2tau2, double *v4lapltau3, double *v4tau4) in xc_mgga_lxc() argument 433 v4lapl2tau2, v4lapltau3, v4tau4 in xc_mgga_lxc()
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H A D | libxc_master.F90 | 622 v4lapl3tau, v4lapl2tau2, v4lapltau3, v4tau4 & 643 v4lapl3tau(*), v4lapl2tau2(*), v4lapltau3(*), v4tau4(*) local 770 v4lapl3tau, v4lapl2tau2, v4lapltau3, v4tau4 & 783 v4lapl3tau(*), v4lapl2tau2(*), v4lapltau3(*), v4tau4(*) local 1324 v4lapl3tau, v4lapl2tau2, v4lapltau3, v4tau4 & argument 1344 v4lapl3tau(*), v4lapl2tau2(*), v4lapltau3(*), v4tau4(*) local 1359 v4lapl3tau, v4lapl2tau2, v4lapltau3, v4tau4 & 1522 v4lapl3tau, v4lapl2tau2, v4lapltau3, v4tau4 & argument 1534 v4lapl3tau(*), v4lapl2tau2(*), v4lapltau3(*), v4tau4(*) local 1543 v4lapl3tau, v4lapl2tau2, v4lapltau3, v4tau4 &
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H A D | xc.h | 111 P_ v4lapl2tau2, P_ v4lapltau3, P_ v4tau4 367 double *v4lapl2tau2, double *v4lapltau3, double *v4tau4);
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H A D | mix_func.c | 271 v4lapl2tau2_ = (double *) libxc_malloc(sizeof(double)*np*dim->v4lapl2tau2); in xc_mix_func() 420 sum_var(v4lapl2tau2); in xc_mix_func()
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/dports/science/elk/elk-7.2.42/src/ |
H A D | libxcf90.f90 | 1217 v4lapl3tau, v4lapl2tau2, v4lapltau3, v4tau4 & 1238 v4lapl3tau(*), v4lapl2tau2(*), v4lapltau3(*), v4tau4(*) local 1365 v4lapl3tau, v4lapl2tau2, v4lapltau3, v4tau4 & 1378 v4lapl3tau(*), v4lapl2tau2(*), v4lapltau3(*), v4tau4(*) local 1971 v4lapl3tau, v4lapl2tau2, v4lapltau3, v4tau4 & argument 1991 v4lapl3tau(*), v4lapl2tau2(*), v4lapltau3(*), v4tau4(*) local 2006 v4lapl3tau, v4lapl2tau2, v4lapltau3, v4tau4 & 2169 v4lapl3tau, v4lapl2tau2, v4lapltau3, v4tau4 & argument 2181 v4lapl3tau(*), v4lapl2tau2(*), v4lapltau3(*), v4tau4(*) local 2190 v4lapl3tau, v4lapl2tau2, v4lapltau3, v4tau4 &
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/dports/science/libxc/libxc-5.0.0/src/maple2c/mgga_exc/ |
H A D | mgga_xc_lp90.c | 306 v4lapl2tau2[0] = 0.0e0; in func_unpol() 621 v4lapl2tau2[0] = 0.0e0; in func_ferr() 3261 v4lapl2tau2[0] = 0.0e0; in func_pol() 3264 v4lapl2tau2[1] = 0.0e0; in func_pol() 3267 v4lapl2tau2[2] = 0.0e0; in func_pol() 3270 v4lapl2tau2[3] = 0.0e0; in func_pol() 3273 v4lapl2tau2[4] = 0.0e0; in func_pol() 3276 v4lapl2tau2[5] = 0.0e0; in func_pol() 3279 v4lapl2tau2[6] = 0.0e0; in func_pol() 3282 v4lapl2tau2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_xc_zlp.c | 337 v4lapl2tau2[0] = 0.0e0; in func_unpol() 683 v4lapl2tau2[0] = 0.0e0; in func_ferr() 3365 v4lapl2tau2[0] = 0.0e0; in func_pol() 3368 v4lapl2tau2[1] = 0.0e0; in func_pol() 3371 v4lapl2tau2[2] = 0.0e0; in func_pol() 3374 v4lapl2tau2[3] = 0.0e0; in func_pol() 3377 v4lapl2tau2[4] = 0.0e0; in func_pol() 3380 v4lapl2tau2[5] = 0.0e0; in func_pol() 3383 v4lapl2tau2[6] = 0.0e0; in func_pol() 3386 v4lapl2tau2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_gdme.c | 323 v4lapl2tau2[0] = 0.0e0; in func_unpol() 652 v4lapl2tau2[0] = 0.0e0; in func_ferr() 3680 v4lapl2tau2[0] = 0.0e0; in func_pol() 3683 v4lapl2tau2[1] = 0.0e0; in func_pol() 3686 v4lapl2tau2[2] = 0.0e0; in func_pol() 3689 v4lapl2tau2[3] = 0.0e0; in func_pol() 3692 v4lapl2tau2[4] = 0.0e0; in func_pol() 3695 v4lapl2tau2[5] = 0.0e0; in func_pol() 3698 v4lapl2tau2[6] = 0.0e0; in func_pol() 3701 v4lapl2tau2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_lta.c | 328 v4lapl2tau2[0] = 0.0e0; in func_unpol() 657 v4lapl2tau2[0] = 0.0e0; in func_ferr() 3700 v4lapl2tau2[0] = 0.0e0; in func_pol() 3703 v4lapl2tau2[1] = 0.0e0; in func_pol() 3706 v4lapl2tau2[2] = 0.0e0; in func_pol() 3709 v4lapl2tau2[3] = 0.0e0; in func_pol() 3712 v4lapl2tau2[4] = 0.0e0; in func_pol() 3715 v4lapl2tau2[5] = 0.0e0; in func_pol() 3718 v4lapl2tau2[6] = 0.0e0; in func_pol() 3721 v4lapl2tau2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_rlda.c | 425 v4lapl2tau2[0] = -0.3e1 / 0.16e2 * t40 * t41 * t517; in func_unpol() 853 v4lapl2tau2[0] = -0.3e1 / 0.8e1 * t34 * t35 * t499; in func_ferr() 4015 v4lapl2tau2[0] = -0.3e1 / 0.8e1 * t145 * t146 * t3419; in func_pol() 4018 v4lapl2tau2[1] = 0.0e0; in func_pol() 4021 v4lapl2tau2[2] = 0.0e0; in func_pol() 4024 v4lapl2tau2[3] = 0.0e0; in func_pol() 4027 v4lapl2tau2[4] = 0.0e0; in func_pol() 4030 v4lapl2tau2[5] = 0.0e0; in func_pol() 4033 v4lapl2tau2[6] = 0.0e0; in func_pol() 4036 v4lapl2tau2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_c_cs.c | 351 v4lapl2tau2[0] = 0.0e0; in func_unpol() 605 v4lapl2tau2[0] = 0.0e0; in func_ferr() 4298 v4lapl2tau2[0] = 0.0e0; in func_pol() 4301 v4lapl2tau2[1] = 0.0e0; in func_pol() 4304 v4lapl2tau2[2] = 0.0e0; in func_pol() 4307 v4lapl2tau2[3] = 0.0e0; in func_pol() 4310 v4lapl2tau2[4] = 0.0e0; in func_pol() 4313 v4lapl2tau2[5] = 0.0e0; in func_pol() 4316 v4lapl2tau2[6] = 0.0e0; in func_pol() 4319 v4lapl2tau2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_2d_js17.c | 416 v4lapl2tau2[0] = 0.0e0; in func_unpol() 830 v4lapl2tau2[0] = 0.0e0; in func_ferr() 4081 v4lapl2tau2[0] = 0.0e0; in func_pol() 4084 v4lapl2tau2[1] = 0.0e0; in func_pol() 4087 v4lapl2tau2[2] = 0.0e0; in func_pol() 4090 v4lapl2tau2[3] = 0.0e0; in func_pol() 4093 v4lapl2tau2[4] = 0.0e0; in func_pol() 4096 v4lapl2tau2[5] = 0.0e0; in func_pol() 4099 v4lapl2tau2[6] = 0.0e0; in func_pol() 4102 v4lapl2tau2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_gvt4.c | 606 v4lapl2tau2[0] = 0.0e0; in func_unpol() 1196 v4lapl2tau2[0] = 0.0e0; in func_ferr() 4682 v4lapl2tau2[0] = 0.0e0; in func_pol() 4685 v4lapl2tau2[1] = 0.0e0; in func_pol() 4688 v4lapl2tau2[2] = 0.0e0; in func_pol() 4691 v4lapl2tau2[3] = 0.0e0; in func_pol() 4694 v4lapl2tau2[4] = 0.0e0; in func_pol() 4697 v4lapl2tau2[5] = 0.0e0; in func_pol() 4700 v4lapl2tau2[6] = 0.0e0; in func_pol() 4703 v4lapl2tau2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_pkzb.c | 497 v4lapl2tau2[0] = 0.0e0; in func_unpol() 986 v4lapl2tau2[0] = 0.0e0; in func_ferr() 4639 v4lapl2tau2[0] = 0.0e0; in func_pol() 4642 v4lapl2tau2[1] = 0.0e0; in func_pol() 4645 v4lapl2tau2[2] = 0.0e0; in func_pol() 4648 v4lapl2tau2[3] = 0.0e0; in func_pol() 4651 v4lapl2tau2[4] = 0.0e0; in func_pol() 4654 v4lapl2tau2[5] = 0.0e0; in func_pol() 4657 v4lapl2tau2[6] = 0.0e0; in func_pol() 4660 v4lapl2tau2[7] = 0.0e0; in func_pol() [all …]
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H A D | hyb_mgga_x_dldf.c | 520 v4lapl2tau2[0] = 0.0e0; in func_unpol() 1012 v4lapl2tau2[0] = 0.0e0; in func_ferr() 4877 v4lapl2tau2[0] = 0.0e0; in func_pol() 4880 v4lapl2tau2[1] = 0.0e0; in func_pol() 4883 v4lapl2tau2[2] = 0.0e0; in func_pol() 4886 v4lapl2tau2[3] = 0.0e0; in func_pol() 4889 v4lapl2tau2[4] = 0.0e0; in func_pol() 4892 v4lapl2tau2[5] = 0.0e0; in func_pol() 4895 v4lapl2tau2[6] = 0.0e0; in func_pol() 4898 v4lapl2tau2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_xc_cc06.c | 459 v4lapl2tau2[0] = 0.0e0; in func_unpol() 924 v4lapl2tau2[0] = 0.0e0; in func_ferr() 4769 v4lapl2tau2[0] = 0.0e0; in func_pol() 4772 v4lapl2tau2[1] = 0.0e0; in func_pol() 4775 v4lapl2tau2[2] = 0.0e0; in func_pol() 4778 v4lapl2tau2[3] = 0.0e0; in func_pol() 4781 v4lapl2tau2[4] = 0.0e0; in func_pol() 4784 v4lapl2tau2[5] = 0.0e0; in func_pol() 4787 v4lapl2tau2[6] = 0.0e0; in func_pol() 4790 v4lapl2tau2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_tau_hcth.c | 633 v4lapl2tau2[0] = 0.0e0; in func_unpol() 1259 v4lapl2tau2[0] = 0.0e0; in func_ferr() 4882 v4lapl2tau2[0] = 0.0e0; in func_pol() 4885 v4lapl2tau2[1] = 0.0e0; in func_pol() 4888 v4lapl2tau2[2] = 0.0e0; in func_pol() 4891 v4lapl2tau2[3] = 0.0e0; in func_pol() 4894 v4lapl2tau2[4] = 0.0e0; in func_pol() 4897 v4lapl2tau2[5] = 0.0e0; in func_pol() 4900 v4lapl2tau2[6] = 0.0e0; in func_pol() 4903 v4lapl2tau2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_gx.c | 1186 v4lapl2tau2[0] = 0.0e0; in func_unpol() 2243 v4lapl2tau2[0] = 0.0e0; in func_ferr() 6668 v4lapl2tau2[0] = 0.0e0; in func_pol() 6671 v4lapl2tau2[1] = 0.0e0; in func_pol() 6674 v4lapl2tau2[2] = 0.0e0; in func_pol() 6677 v4lapl2tau2[3] = 0.0e0; in func_pol() 6680 v4lapl2tau2[4] = 0.0e0; in func_pol() 6683 v4lapl2tau2[5] = 0.0e0; in func_pol() 6686 v4lapl2tau2[6] = 0.0e0; in func_pol() 6689 v4lapl2tau2[7] = 0.0e0; in func_pol() [all …]
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H A D | hyb_mgga_x_m05.c | 993 v4lapl2tau2[0] = 0.0e0; in func_unpol() 2035 v4lapl2tau2[0] = 0.0e0; in func_ferr() 6951 v4lapl2tau2[0] = 0.0e0; in func_pol() 6954 v4lapl2tau2[1] = 0.0e0; in func_pol() 6957 v4lapl2tau2[2] = 0.0e0; in func_pol() 6960 v4lapl2tau2[3] = 0.0e0; in func_pol() 6963 v4lapl2tau2[4] = 0.0e0; in func_pol() 6966 v4lapl2tau2[5] = 0.0e0; in func_pol() 6969 v4lapl2tau2[6] = 0.0e0; in func_pol() 6972 v4lapl2tau2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_mvs.c | 913 v4lapl2tau2[0] = 0.0e0; in func_unpol() 1785 v4lapl2tau2[0] = 0.0e0; in func_ferr() 6910 v4lapl2tau2[0] = 0.0e0; in func_pol() 6913 v4lapl2tau2[1] = 0.0e0; in func_pol() 6916 v4lapl2tau2[2] = 0.0e0; in func_pol() 6919 v4lapl2tau2[3] = 0.0e0; in func_pol() 6922 v4lapl2tau2[4] = 0.0e0; in func_pol() 6925 v4lapl2tau2[5] = 0.0e0; in func_pol() 6928 v4lapl2tau2[6] = 0.0e0; in func_pol() 6931 v4lapl2tau2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_pbe_gx.c | 1237 v4lapl2tau2[0] = 0.0e0; in func_unpol() 2347 v4lapl2tau2[0] = 0.0e0; in func_ferr() 7801 v4lapl2tau2[0] = 0.0e0; in func_pol() 7804 v4lapl2tau2[1] = 0.0e0; in func_pol() 7807 v4lapl2tau2[2] = 0.0e0; in func_pol() 7810 v4lapl2tau2[3] = 0.0e0; in func_pol() 7813 v4lapl2tau2[4] = 0.0e0; in func_pol() 7816 v4lapl2tau2[5] = 0.0e0; in func_pol() 7819 v4lapl2tau2[6] = 0.0e0; in func_pol() 7822 v4lapl2tau2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_m06l.c | 1304 v4lapl2tau2[0] = 0.0e0; in func_unpol() 2640 v4lapl2tau2[0] = 0.0e0; in func_ferr() 7610 v4lapl2tau2[0] = 0.0e0; in func_pol() 7613 v4lapl2tau2[1] = 0.0e0; in func_pol() 7616 v4lapl2tau2[2] = 0.0e0; in func_pol() 7619 v4lapl2tau2[3] = 0.0e0; in func_pol() 7622 v4lapl2tau2[4] = 0.0e0; in func_pol() 7625 v4lapl2tau2[5] = 0.0e0; in func_pol() 7628 v4lapl2tau2[6] = 0.0e0; in func_pol() 7631 v4lapl2tau2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_mvsb.c | 1107 v4lapl2tau2[0] = 0.0e0; in func_unpol() 2195 v4lapl2tau2[0] = 0.0e0; in func_ferr() 7766 v4lapl2tau2[0] = 0.0e0; in func_pol() 7769 v4lapl2tau2[1] = 0.0e0; in func_pol() 7772 v4lapl2tau2[2] = 0.0e0; in func_pol() 7775 v4lapl2tau2[3] = 0.0e0; in func_pol() 7778 v4lapl2tau2[4] = 0.0e0; in func_pol() 7781 v4lapl2tau2[5] = 0.0e0; in func_pol() 7784 v4lapl2tau2[6] = 0.0e0; in func_pol() 7787 v4lapl2tau2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_ms.c | 1352 v4lapl2tau2[0] = 0.0e0; in func_unpol() 2636 v4lapl2tau2[0] = 0.0e0; in func_ferr() 7542 v4lapl2tau2[0] = 0.0e0; in func_pol() 7545 v4lapl2tau2[1] = 0.0e0; in func_pol() 7548 v4lapl2tau2[2] = 0.0e0; in func_pol() 7551 v4lapl2tau2[3] = 0.0e0; in func_pol() 7554 v4lapl2tau2[4] = 0.0e0; in func_pol() 7557 v4lapl2tau2[5] = 0.0e0; in func_pol() 7560 v4lapl2tau2[6] = 0.0e0; in func_pol() 7563 v4lapl2tau2[7] = 0.0e0; in func_pol() [all …]
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