/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() 338 dim->v4sigmalapl2tau = 3*3*2; in internal_counters_set_mgga() 586 *v4sigmalapl2tau += pos*dim->v4sigmalapl2tau + offset; in internal_counters_mgga_random() 680 *v4sigmalapl2tau += dim->v4sigmalapl2tau + offset; in internal_counters_mgga_next() 774 *v4sigmalapl2tau -= dim->v4sigmalapl2tau + offset; in internal_counters_mgga_prev()
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H A D | mgga.c | 173 assert(v4sigmalapl2tau != NULL); in xc_mgga() 212 libxc_memset(v4sigmalapl2tau, 0, dim->v4sigmalapl2tau *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 | 621 v4sigmalapl3, v4sigmalapl2tau, v4sigmalapltau2, v4sigmatau3, v4lapl4, & 642 … v4sigmalapl3(*), v4sigmalapl2tau(*), v4sigmalapltau2(*), v4sigmatau3(*), v4lapl4(*), & local 769 v4sigmalapl3, v4sigmalapl2tau, v4sigmalapltau2, v4sigmatau3, v4lapl4, & 782 … v4sigmalapl3(*), v4sigmalapl2tau(*), v4sigmalapltau2(*), v4sigmatau3(*), v4lapl4(*), & local 1323 v4sigmalapl3, v4sigmalapl2tau, v4sigmalapltau2, v4sigmatau3, v4lapl4, & argument 1343 … v4sigmalapl3(*), v4sigmalapl2tau(*), v4sigmalapltau2(*), v4sigmatau3(*), v4lapl4(*), & local 1358 v4sigmalapl3, v4sigmalapl2tau, v4sigmalapltau2, v4sigmatau3, v4lapl4, & 1521 v4sigmalapl3, v4sigmalapl2tau, v4sigmalapltau2, v4sigmatau3, v4lapl4, & argument 1533 … v4sigmalapl3(*), v4sigmalapl2tau(*), v4sigmalapltau2(*), v4sigmatau3(*), v4lapl4(*), & local 1542 v4sigmalapl3, v4sigmalapl2tau, v4sigmalapltau2, v4sigmatau3, v4lapl4, &
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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 | 266 v4sigmalapl2tau_ = (double *) libxc_malloc(sizeof(double)*np*dim->v4sigmalapl2tau); in xc_mix_func() 416 sum_var(v4sigmalapl2tau); 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 | 291 v4sigmalapl2tau[0] = 0.0e0; in func_unpol() 606 v4sigmalapl2tau[0] = 0.0e0; in func_ferr() 3078 v4sigmalapl2tau[0] = 0.0e0; in func_pol() 3081 v4sigmalapl2tau[1] = 0.0e0; in func_pol() 3084 v4sigmalapl2tau[2] = 0.0e0; in func_pol() 3087 v4sigmalapl2tau[3] = 0.0e0; in func_pol() 3090 v4sigmalapl2tau[4] = 0.0e0; in func_pol() 3093 v4sigmalapl2tau[5] = 0.0e0; in func_pol() 3096 v4sigmalapl2tau[6] = 0.0e0; in func_pol() 3099 v4sigmalapl2tau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_xc_zlp.c | 322 v4sigmalapl2tau[0] = 0.0e0; in func_unpol() 668 v4sigmalapl2tau[0] = 0.0e0; in func_ferr() 3182 v4sigmalapl2tau[0] = 0.0e0; in func_pol() 3185 v4sigmalapl2tau[1] = 0.0e0; in func_pol() 3188 v4sigmalapl2tau[2] = 0.0e0; in func_pol() 3191 v4sigmalapl2tau[3] = 0.0e0; in func_pol() 3194 v4sigmalapl2tau[4] = 0.0e0; in func_pol() 3197 v4sigmalapl2tau[5] = 0.0e0; in func_pol() 3200 v4sigmalapl2tau[6] = 0.0e0; in func_pol() 3203 v4sigmalapl2tau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_gdme.c | 308 v4sigmalapl2tau[0] = 0.0e0; in func_unpol() 637 v4sigmalapl2tau[0] = 0.0e0; in func_ferr() 3497 v4sigmalapl2tau[0] = 0.0e0; in func_pol() 3500 v4sigmalapl2tau[1] = 0.0e0; in func_pol() 3503 v4sigmalapl2tau[2] = 0.0e0; in func_pol() 3506 v4sigmalapl2tau[3] = 0.0e0; in func_pol() 3509 v4sigmalapl2tau[4] = 0.0e0; in func_pol() 3512 v4sigmalapl2tau[5] = 0.0e0; in func_pol() 3515 v4sigmalapl2tau[6] = 0.0e0; in func_pol() 3518 v4sigmalapl2tau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_lta.c | 313 v4sigmalapl2tau[0] = 0.0e0; in func_unpol() 642 v4sigmalapl2tau[0] = 0.0e0; in func_ferr() 3517 v4sigmalapl2tau[0] = 0.0e0; in func_pol() 3520 v4sigmalapl2tau[1] = 0.0e0; in func_pol() 3523 v4sigmalapl2tau[2] = 0.0e0; in func_pol() 3526 v4sigmalapl2tau[3] = 0.0e0; in func_pol() 3529 v4sigmalapl2tau[4] = 0.0e0; in func_pol() 3532 v4sigmalapl2tau[5] = 0.0e0; in func_pol() 3535 v4sigmalapl2tau[6] = 0.0e0; in func_pol() 3538 v4sigmalapl2tau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_rlda.c | 406 v4sigmalapl2tau[0] = 0.0e0; in func_unpol() 834 v4sigmalapl2tau[0] = 0.0e0; in func_ferr() 3825 v4sigmalapl2tau[0] = 0.0e0; in func_pol() 3828 v4sigmalapl2tau[1] = 0.0e0; in func_pol() 3831 v4sigmalapl2tau[2] = 0.0e0; in func_pol() 3834 v4sigmalapl2tau[3] = 0.0e0; in func_pol() 3837 v4sigmalapl2tau[4] = 0.0e0; in func_pol() 3840 v4sigmalapl2tau[5] = 0.0e0; in func_pol() 3843 v4sigmalapl2tau[6] = 0.0e0; in func_pol() 3846 v4sigmalapl2tau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_c_cs.c | 336 v4sigmalapl2tau[0] = 0.0e0; in func_unpol() 590 v4sigmalapl2tau[0] = 0.0e0; in func_ferr() 4115 v4sigmalapl2tau[0] = 0.0e0; in func_pol() 4118 v4sigmalapl2tau[1] = 0.0e0; in func_pol() 4121 v4sigmalapl2tau[2] = 0.0e0; in func_pol() 4124 v4sigmalapl2tau[3] = 0.0e0; in func_pol() 4127 v4sigmalapl2tau[4] = 0.0e0; in func_pol() 4130 v4sigmalapl2tau[5] = 0.0e0; in func_pol() 4133 v4sigmalapl2tau[6] = 0.0e0; in func_pol() 4136 v4sigmalapl2tau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_2d_js17.c | 401 v4sigmalapl2tau[0] = 0.0e0; in func_unpol() 815 v4sigmalapl2tau[0] = 0.0e0; in func_ferr() 3898 v4sigmalapl2tau[0] = 0.0e0; in func_pol() 3901 v4sigmalapl2tau[1] = 0.0e0; in func_pol() 3904 v4sigmalapl2tau[2] = 0.0e0; in func_pol() 3907 v4sigmalapl2tau[3] = 0.0e0; in func_pol() 3910 v4sigmalapl2tau[4] = 0.0e0; in func_pol() 3913 v4sigmalapl2tau[5] = 0.0e0; in func_pol() 3916 v4sigmalapl2tau[6] = 0.0e0; in func_pol() 3919 v4sigmalapl2tau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_gvt4.c | 589 v4sigmalapl2tau[0] = 0.0e0; in func_unpol() 1180 v4sigmalapl2tau[0] = 0.0e0; in func_ferr() 4497 v4sigmalapl2tau[0] = 0.0e0; in func_pol() 4500 v4sigmalapl2tau[1] = 0.0e0; in func_pol() 4503 v4sigmalapl2tau[2] = 0.0e0; in func_pol() 4506 v4sigmalapl2tau[3] = 0.0e0; in func_pol() 4509 v4sigmalapl2tau[4] = 0.0e0; in func_pol() 4512 v4sigmalapl2tau[5] = 0.0e0; in func_pol() 4515 v4sigmalapl2tau[6] = 0.0e0; in func_pol() 4518 v4sigmalapl2tau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_pkzb.c | 482 v4sigmalapl2tau[0] = 0.0e0; in func_unpol() 971 v4sigmalapl2tau[0] = 0.0e0; in func_ferr() 4456 v4sigmalapl2tau[0] = 0.0e0; in func_pol() 4459 v4sigmalapl2tau[1] = 0.0e0; in func_pol() 4462 v4sigmalapl2tau[2] = 0.0e0; in func_pol() 4465 v4sigmalapl2tau[3] = 0.0e0; in func_pol() 4468 v4sigmalapl2tau[4] = 0.0e0; in func_pol() 4471 v4sigmalapl2tau[5] = 0.0e0; in func_pol() 4474 v4sigmalapl2tau[6] = 0.0e0; in func_pol() 4477 v4sigmalapl2tau[7] = 0.0e0; in func_pol() [all …]
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H A D | hyb_mgga_x_dldf.c | 505 v4sigmalapl2tau[0] = 0.0e0; in func_unpol() 997 v4sigmalapl2tau[0] = 0.0e0; in func_ferr() 4694 v4sigmalapl2tau[0] = 0.0e0; in func_pol() 4697 v4sigmalapl2tau[1] = 0.0e0; in func_pol() 4700 v4sigmalapl2tau[2] = 0.0e0; in func_pol() 4703 v4sigmalapl2tau[3] = 0.0e0; in func_pol() 4706 v4sigmalapl2tau[4] = 0.0e0; in func_pol() 4709 v4sigmalapl2tau[5] = 0.0e0; in func_pol() 4712 v4sigmalapl2tau[6] = 0.0e0; in func_pol() 4715 v4sigmalapl2tau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_xc_cc06.c | 443 v4sigmalapl2tau[0] = 0.0e0; in func_unpol() 908 v4sigmalapl2tau[0] = 0.0e0; in func_ferr() 4582 v4sigmalapl2tau[0] = 0.0e0; in func_pol() 4585 v4sigmalapl2tau[1] = 0.0e0; in func_pol() 4588 v4sigmalapl2tau[2] = 0.0e0; in func_pol() 4591 v4sigmalapl2tau[3] = 0.0e0; in func_pol() 4594 v4sigmalapl2tau[4] = 0.0e0; in func_pol() 4597 v4sigmalapl2tau[5] = 0.0e0; in func_pol() 4600 v4sigmalapl2tau[6] = 0.0e0; in func_pol() 4603 v4sigmalapl2tau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_tau_hcth.c | 618 v4sigmalapl2tau[0] = 0.0e0; in func_unpol() 1244 v4sigmalapl2tau[0] = 0.0e0; in func_ferr() 4699 v4sigmalapl2tau[0] = 0.0e0; in func_pol() 4702 v4sigmalapl2tau[1] = 0.0e0; in func_pol() 4705 v4sigmalapl2tau[2] = 0.0e0; in func_pol() 4708 v4sigmalapl2tau[3] = 0.0e0; in func_pol() 4711 v4sigmalapl2tau[4] = 0.0e0; in func_pol() 4714 v4sigmalapl2tau[5] = 0.0e0; in func_pol() 4717 v4sigmalapl2tau[6] = 0.0e0; in func_pol() 4720 v4sigmalapl2tau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_gx.c | 1165 v4sigmalapl2tau[0] = 0.0e0; in func_unpol() 2225 v4sigmalapl2tau[0] = 0.0e0; in func_ferr() 6479 v4sigmalapl2tau[0] = 0.0e0; in func_pol() 6482 v4sigmalapl2tau[1] = 0.0e0; in func_pol() 6485 v4sigmalapl2tau[2] = 0.0e0; in func_pol() 6488 v4sigmalapl2tau[3] = 0.0e0; in func_pol() 6491 v4sigmalapl2tau[4] = 0.0e0; in func_pol() 6494 v4sigmalapl2tau[5] = 0.0e0; in func_pol() 6497 v4sigmalapl2tau[6] = 0.0e0; in func_pol() 6500 v4sigmalapl2tau[7] = 0.0e0; in func_pol() [all …]
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H A D | hyb_mgga_x_m05.c | 978 v4sigmalapl2tau[0] = 0.0e0; in func_unpol() 2020 v4sigmalapl2tau[0] = 0.0e0; in func_ferr() 6768 v4sigmalapl2tau[0] = 0.0e0; in func_pol() 6771 v4sigmalapl2tau[1] = 0.0e0; in func_pol() 6774 v4sigmalapl2tau[2] = 0.0e0; in func_pol() 6777 v4sigmalapl2tau[3] = 0.0e0; in func_pol() 6780 v4sigmalapl2tau[4] = 0.0e0; in func_pol() 6783 v4sigmalapl2tau[5] = 0.0e0; in func_pol() 6786 v4sigmalapl2tau[6] = 0.0e0; in func_pol() 6789 v4sigmalapl2tau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_mvs.c | 894 v4sigmalapl2tau[0] = 0.0e0; in func_unpol() 1768 v4sigmalapl2tau[0] = 0.0e0; in func_ferr() 6723 v4sigmalapl2tau[0] = 0.0e0; in func_pol() 6726 v4sigmalapl2tau[1] = 0.0e0; in func_pol() 6729 v4sigmalapl2tau[2] = 0.0e0; in func_pol() 6732 v4sigmalapl2tau[3] = 0.0e0; in func_pol() 6735 v4sigmalapl2tau[4] = 0.0e0; in func_pol() 6738 v4sigmalapl2tau[5] = 0.0e0; in func_pol() 6741 v4sigmalapl2tau[6] = 0.0e0; in func_pol() 6744 v4sigmalapl2tau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_pbe_gx.c | 1218 v4sigmalapl2tau[0] = 0.0e0; in func_unpol() 2331 v4sigmalapl2tau[0] = 0.0e0; in func_ferr() 7614 v4sigmalapl2tau[0] = 0.0e0; in func_pol() 7617 v4sigmalapl2tau[1] = 0.0e0; in func_pol() 7620 v4sigmalapl2tau[2] = 0.0e0; in func_pol() 7623 v4sigmalapl2tau[3] = 0.0e0; in func_pol() 7626 v4sigmalapl2tau[4] = 0.0e0; in func_pol() 7629 v4sigmalapl2tau[5] = 0.0e0; in func_pol() 7632 v4sigmalapl2tau[6] = 0.0e0; in func_pol() 7635 v4sigmalapl2tau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_m06l.c | 1288 v4sigmalapl2tau[0] = 0.0e0; in func_unpol() 2625 v4sigmalapl2tau[0] = 0.0e0; in func_ferr() 7427 v4sigmalapl2tau[0] = 0.0e0; in func_pol() 7430 v4sigmalapl2tau[1] = 0.0e0; in func_pol() 7433 v4sigmalapl2tau[2] = 0.0e0; in func_pol() 7436 v4sigmalapl2tau[3] = 0.0e0; in func_pol() 7439 v4sigmalapl2tau[4] = 0.0e0; in func_pol() 7442 v4sigmalapl2tau[5] = 0.0e0; in func_pol() 7445 v4sigmalapl2tau[6] = 0.0e0; in func_pol() 7448 v4sigmalapl2tau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_mvsb.c | 1090 v4sigmalapl2tau[0] = 0.0e0; in func_unpol() 2179 v4sigmalapl2tau[0] = 0.0e0; in func_ferr() 7581 v4sigmalapl2tau[0] = 0.0e0; in func_pol() 7584 v4sigmalapl2tau[1] = 0.0e0; in func_pol() 7587 v4sigmalapl2tau[2] = 0.0e0; in func_pol() 7590 v4sigmalapl2tau[3] = 0.0e0; in func_pol() 7593 v4sigmalapl2tau[4] = 0.0e0; in func_pol() 7596 v4sigmalapl2tau[5] = 0.0e0; in func_pol() 7599 v4sigmalapl2tau[6] = 0.0e0; in func_pol() 7602 v4sigmalapl2tau[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_ms.c | 1331 v4sigmalapl2tau[0] = 0.0e0; in func_unpol() 2616 v4sigmalapl2tau[0] = 0.0e0; in func_ferr() 7349 v4sigmalapl2tau[0] = 0.0e0; in func_pol() 7352 v4sigmalapl2tau[1] = 0.0e0; in func_pol() 7355 v4sigmalapl2tau[2] = 0.0e0; in func_pol() 7358 v4sigmalapl2tau[3] = 0.0e0; in func_pol() 7361 v4sigmalapl2tau[4] = 0.0e0; in func_pol() 7364 v4sigmalapl2tau[5] = 0.0e0; in func_pol() 7367 v4sigmalapl2tau[6] = 0.0e0; in func_pol() 7370 v4sigmalapl2tau[7] = 0.0e0; in func_pol() [all …]
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/dports/science/elk/elk-7.2.42/src/ |
H A D | libxcf90.f90 | 1216 v4sigmalapl3, v4sigmalapl2tau, v4sigmalapltau2, v4sigmatau3, v4lapl4, & 1237 v4sigmalapl3(*), v4sigmalapl2tau(*), v4sigmalapltau2(*), v4sigmatau3(*), v4lapl4(*), & local 1364 v4sigmalapl3, v4sigmalapl2tau, v4sigmalapltau2, v4sigmatau3, v4lapl4, & 1377 v4sigmalapl3(*), v4sigmalapl2tau(*), v4sigmalapltau2(*), v4sigmatau3(*), v4lapl4(*), & local 1970 v4sigmalapl3, v4sigmalapl2tau, v4sigmalapltau2, v4sigmatau3, v4lapl4, & argument 1990 v4sigmalapl3(*), v4sigmalapl2tau(*), v4sigmalapltau2(*), v4sigmatau3(*), v4lapl4(*), & local 2005 v4sigmalapl3, v4sigmalapl2tau, v4sigmalapltau2, v4sigmatau3, v4lapl4, & 2168 v4sigmalapl3, v4sigmalapl2tau, v4sigmalapltau2, v4sigmatau3, v4lapl4, & argument 2180 v4sigmalapl3(*), v4sigmalapl2tau(*), v4sigmalapltau2(*), v4sigmatau3(*), v4lapl4(*), & local 2189 v4sigmalapl3, v4sigmalapl2tau, v4sigmalapltau2, v4sigmatau3, v4lapl4, &
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