/dports/science/libxc/libxc-5.0.0/src/ |
H A D | util.c | 285 dim->v4sigmalapltau2 = dim->v4sigmatau3 = dim->v4lapl4 = dim->v4lapl3tau = 1; in internal_counters_set_mgga() 339 dim->v4sigmalapltau2 = 3*2*3; in internal_counters_set_mgga() 587 *v4sigmalapltau2 += pos*dim->v4sigmalapltau2 + offset; in internal_counters_mgga_random() 681 *v4sigmalapltau2 += dim->v4sigmalapltau2 + offset; in internal_counters_mgga_next() 775 *v4sigmalapltau2 -= dim->v4sigmalapltau2 + offset; in internal_counters_mgga_prev()
|
H A D | mgga.c | 174 assert(v4sigmalapltau2 != NULL); in xc_mgga() 213 libxc_memset(v4sigmalapltau2, 0, dim->v4sigmalapltau2 *np*sizeof(double)); in xc_mgga() 418 double *v4sigmalapltau2, double *v4sigmatau3, double *v4lapl4, double *v4lapl3tau, in xc_mgga_lxc() argument 432 v4sigmalapltau2, v4sigmatau3, v4lapl4, v4lapl3tau, in xc_mgga_lxc()
|
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, &
|
H A D | xc.h | 110 P_ v4sigmalapltau2, P_ v4sigmatau3, P_ v4lapl4, P_ v4lapl3tau, \ 366 double *v4sigmalapltau2, double *v4sigmatau3, double *v4lapl4, double *v4lapl3tau,
|
H A D | mix_func.c | 267 v4sigmalapltau2_ = (double *) libxc_malloc(sizeof(double)*np*dim->v4sigmalapltau2); in xc_mix_func() 417 sum_var(v4sigmalapltau2); in xc_mix_func()
|
/dports/science/libxc/libxc-5.0.0/src/maple2c/mgga_exc/ |
H A D | mgga_xc_lp90.c | 294 v4sigmalapltau2[0] = 0.0e0; in func_unpol() 609 v4sigmalapltau2[0] = 0.0e0; in func_ferr() 3132 v4sigmalapltau2[0] = 0.0e0; in func_pol() 3135 v4sigmalapltau2[1] = 0.0e0; in func_pol() 3138 v4sigmalapltau2[2] = 0.0e0; in func_pol() 3141 v4sigmalapltau2[3] = 0.0e0; in func_pol() 3144 v4sigmalapltau2[4] = 0.0e0; in func_pol() 3147 v4sigmalapltau2[5] = 0.0e0; in func_pol() 3150 v4sigmalapltau2[6] = 0.0e0; in func_pol() 3153 v4sigmalapltau2[7] = 0.0e0; in func_pol() [all …]
|
H A D | mgga_xc_zlp.c | 325 v4sigmalapltau2[0] = 0.0e0; in func_unpol() 671 v4sigmalapltau2[0] = 0.0e0; in func_ferr() 3236 v4sigmalapltau2[0] = 0.0e0; in func_pol() 3239 v4sigmalapltau2[1] = 0.0e0; in func_pol() 3242 v4sigmalapltau2[2] = 0.0e0; in func_pol() 3245 v4sigmalapltau2[3] = 0.0e0; in func_pol() 3248 v4sigmalapltau2[4] = 0.0e0; in func_pol() 3251 v4sigmalapltau2[5] = 0.0e0; in func_pol() 3254 v4sigmalapltau2[6] = 0.0e0; in func_pol() 3257 v4sigmalapltau2[7] = 0.0e0; in func_pol() [all …]
|
H A D | mgga_x_gdme.c | 311 v4sigmalapltau2[0] = 0.0e0; in func_unpol() 640 v4sigmalapltau2[0] = 0.0e0; in func_ferr() 3551 v4sigmalapltau2[0] = 0.0e0; in func_pol() 3554 v4sigmalapltau2[1] = 0.0e0; in func_pol() 3557 v4sigmalapltau2[2] = 0.0e0; in func_pol() 3560 v4sigmalapltau2[3] = 0.0e0; in func_pol() 3563 v4sigmalapltau2[4] = 0.0e0; in func_pol() 3566 v4sigmalapltau2[5] = 0.0e0; in func_pol() 3569 v4sigmalapltau2[6] = 0.0e0; in func_pol() 3572 v4sigmalapltau2[7] = 0.0e0; in func_pol() [all …]
|
H A D | mgga_x_lta.c | 316 v4sigmalapltau2[0] = 0.0e0; in func_unpol() 645 v4sigmalapltau2[0] = 0.0e0; in func_ferr() 3571 v4sigmalapltau2[0] = 0.0e0; in func_pol() 3574 v4sigmalapltau2[1] = 0.0e0; in func_pol() 3577 v4sigmalapltau2[2] = 0.0e0; in func_pol() 3580 v4sigmalapltau2[3] = 0.0e0; in func_pol() 3583 v4sigmalapltau2[4] = 0.0e0; in func_pol() 3586 v4sigmalapltau2[5] = 0.0e0; in func_pol() 3589 v4sigmalapltau2[6] = 0.0e0; in func_pol() 3592 v4sigmalapltau2[7] = 0.0e0; in func_pol() [all …]
|
H A D | mgga_x_rlda.c | 409 v4sigmalapltau2[0] = 0.0e0; in func_unpol() 837 v4sigmalapltau2[0] = 0.0e0; in func_ferr() 3879 v4sigmalapltau2[0] = 0.0e0; in func_pol() 3882 v4sigmalapltau2[1] = 0.0e0; in func_pol() 3885 v4sigmalapltau2[2] = 0.0e0; in func_pol() 3888 v4sigmalapltau2[3] = 0.0e0; in func_pol() 3891 v4sigmalapltau2[4] = 0.0e0; in func_pol() 3894 v4sigmalapltau2[5] = 0.0e0; in func_pol() 3897 v4sigmalapltau2[6] = 0.0e0; in func_pol() 3900 v4sigmalapltau2[7] = 0.0e0; in func_pol() [all …]
|
H A D | mgga_c_cs.c | 339 v4sigmalapltau2[0] = 0.0e0; in func_unpol() 593 v4sigmalapltau2[0] = 0.0e0; in func_ferr() 4169 v4sigmalapltau2[0] = 0.0e0; in func_pol() 4172 v4sigmalapltau2[1] = 0.0e0; in func_pol() 4175 v4sigmalapltau2[2] = 0.0e0; in func_pol() 4178 v4sigmalapltau2[3] = 0.0e0; in func_pol() 4181 v4sigmalapltau2[4] = 0.0e0; in func_pol() 4184 v4sigmalapltau2[5] = 0.0e0; in func_pol() 4187 v4sigmalapltau2[6] = 0.0e0; in func_pol() 4190 v4sigmalapltau2[7] = 0.0e0; in func_pol() [all …]
|
H A D | mgga_x_2d_js17.c | 404 v4sigmalapltau2[0] = 0.0e0; in func_unpol() 818 v4sigmalapltau2[0] = 0.0e0; in func_ferr() 3952 v4sigmalapltau2[0] = 0.0e0; in func_pol() 3955 v4sigmalapltau2[1] = 0.0e0; in func_pol() 3958 v4sigmalapltau2[2] = 0.0e0; in func_pol() 3961 v4sigmalapltau2[3] = 0.0e0; in func_pol() 3964 v4sigmalapltau2[4] = 0.0e0; in func_pol() 3967 v4sigmalapltau2[5] = 0.0e0; in func_pol() 3970 v4sigmalapltau2[6] = 0.0e0; in func_pol() 3973 v4sigmalapltau2[7] = 0.0e0; in func_pol() [all …]
|
H A D | mgga_x_gvt4.c | 592 v4sigmalapltau2[0] = 0.0e0; in func_unpol() 1183 v4sigmalapltau2[0] = 0.0e0; in func_ferr() 4551 v4sigmalapltau2[0] = 0.0e0; in func_pol() 4554 v4sigmalapltau2[1] = 0.0e0; in func_pol() 4557 v4sigmalapltau2[2] = 0.0e0; in func_pol() 4560 v4sigmalapltau2[3] = 0.0e0; in func_pol() 4563 v4sigmalapltau2[4] = 0.0e0; in func_pol() 4566 v4sigmalapltau2[5] = 0.0e0; in func_pol() 4569 v4sigmalapltau2[6] = 0.0e0; in func_pol() 4572 v4sigmalapltau2[7] = 0.0e0; in func_pol() [all …]
|
H A D | mgga_x_pkzb.c | 485 v4sigmalapltau2[0] = 0.0e0; in func_unpol() 974 v4sigmalapltau2[0] = 0.0e0; in func_ferr() 4510 v4sigmalapltau2[0] = 0.0e0; in func_pol() 4513 v4sigmalapltau2[1] = 0.0e0; in func_pol() 4516 v4sigmalapltau2[2] = 0.0e0; in func_pol() 4519 v4sigmalapltau2[3] = 0.0e0; in func_pol() 4522 v4sigmalapltau2[4] = 0.0e0; in func_pol() 4525 v4sigmalapltau2[5] = 0.0e0; in func_pol() 4528 v4sigmalapltau2[6] = 0.0e0; in func_pol() 4531 v4sigmalapltau2[7] = 0.0e0; in func_pol() [all …]
|
H A D | hyb_mgga_x_dldf.c | 508 v4sigmalapltau2[0] = 0.0e0; in func_unpol() 1000 v4sigmalapltau2[0] = 0.0e0; in func_ferr() 4748 v4sigmalapltau2[0] = 0.0e0; in func_pol() 4751 v4sigmalapltau2[1] = 0.0e0; in func_pol() 4754 v4sigmalapltau2[2] = 0.0e0; in func_pol() 4757 v4sigmalapltau2[3] = 0.0e0; in func_pol() 4760 v4sigmalapltau2[4] = 0.0e0; in func_pol() 4763 v4sigmalapltau2[5] = 0.0e0; in func_pol() 4766 v4sigmalapltau2[6] = 0.0e0; in func_pol() 4769 v4sigmalapltau2[7] = 0.0e0; in func_pol() [all …]
|
H A D | mgga_xc_cc06.c | 446 v4sigmalapltau2[0] = 0.0e0; in func_unpol() 911 v4sigmalapltau2[0] = 0.0e0; in func_ferr() 4636 v4sigmalapltau2[0] = 0.0e0; in func_pol() 4639 v4sigmalapltau2[1] = 0.0e0; in func_pol() 4642 v4sigmalapltau2[2] = 0.0e0; in func_pol() 4645 v4sigmalapltau2[3] = 0.0e0; in func_pol() 4648 v4sigmalapltau2[4] = 0.0e0; in func_pol() 4651 v4sigmalapltau2[5] = 0.0e0; in func_pol() 4654 v4sigmalapltau2[6] = 0.0e0; in func_pol() 4657 v4sigmalapltau2[7] = 0.0e0; in func_pol() [all …]
|
H A D | mgga_x_tau_hcth.c | 621 v4sigmalapltau2[0] = 0.0e0; in func_unpol() 1247 v4sigmalapltau2[0] = 0.0e0; in func_ferr() 4753 v4sigmalapltau2[0] = 0.0e0; in func_pol() 4756 v4sigmalapltau2[1] = 0.0e0; in func_pol() 4759 v4sigmalapltau2[2] = 0.0e0; in func_pol() 4762 v4sigmalapltau2[3] = 0.0e0; in func_pol() 4765 v4sigmalapltau2[4] = 0.0e0; in func_pol() 4768 v4sigmalapltau2[5] = 0.0e0; in func_pol() 4771 v4sigmalapltau2[6] = 0.0e0; in func_pol() 4774 v4sigmalapltau2[7] = 0.0e0; in func_pol() [all …]
|
H A D | mgga_x_gx.c | 1168 v4sigmalapltau2[0] = 0.0e0; in func_unpol() 2228 v4sigmalapltau2[0] = 0.0e0; in func_ferr() 6533 v4sigmalapltau2[0] = 0.0e0; in func_pol() 6536 v4sigmalapltau2[1] = 0.0e0; in func_pol() 6539 v4sigmalapltau2[2] = 0.0e0; in func_pol() 6542 v4sigmalapltau2[3] = 0.0e0; in func_pol() 6545 v4sigmalapltau2[4] = 0.0e0; in func_pol() 6548 v4sigmalapltau2[5] = 0.0e0; in func_pol() 6551 v4sigmalapltau2[6] = 0.0e0; in func_pol() 6554 v4sigmalapltau2[7] = 0.0e0; in func_pol() [all …]
|
H A D | hyb_mgga_x_m05.c | 981 v4sigmalapltau2[0] = 0.0e0; in func_unpol() 2023 v4sigmalapltau2[0] = 0.0e0; in func_ferr() 6822 v4sigmalapltau2[0] = 0.0e0; in func_pol() 6825 v4sigmalapltau2[1] = 0.0e0; in func_pol() 6828 v4sigmalapltau2[2] = 0.0e0; in func_pol() 6831 v4sigmalapltau2[3] = 0.0e0; in func_pol() 6834 v4sigmalapltau2[4] = 0.0e0; in func_pol() 6837 v4sigmalapltau2[5] = 0.0e0; in func_pol() 6840 v4sigmalapltau2[6] = 0.0e0; in func_pol() 6843 v4sigmalapltau2[7] = 0.0e0; in func_pol() [all …]
|
H A D | mgga_x_mvs.c | 897 v4sigmalapltau2[0] = 0.0e0; in func_unpol() 1771 v4sigmalapltau2[0] = 0.0e0; in func_ferr() 6777 v4sigmalapltau2[0] = 0.0e0; in func_pol() 6780 v4sigmalapltau2[1] = 0.0e0; in func_pol() 6783 v4sigmalapltau2[2] = 0.0e0; in func_pol() 6786 v4sigmalapltau2[3] = 0.0e0; in func_pol() 6789 v4sigmalapltau2[4] = 0.0e0; in func_pol() 6792 v4sigmalapltau2[5] = 0.0e0; in func_pol() 6795 v4sigmalapltau2[6] = 0.0e0; in func_pol() 6798 v4sigmalapltau2[7] = 0.0e0; in func_pol() [all …]
|
H A D | mgga_x_pbe_gx.c | 1221 v4sigmalapltau2[0] = 0.0e0; in func_unpol() 2334 v4sigmalapltau2[0] = 0.0e0; in func_ferr() 7668 v4sigmalapltau2[0] = 0.0e0; in func_pol() 7671 v4sigmalapltau2[1] = 0.0e0; in func_pol() 7674 v4sigmalapltau2[2] = 0.0e0; in func_pol() 7677 v4sigmalapltau2[3] = 0.0e0; in func_pol() 7680 v4sigmalapltau2[4] = 0.0e0; in func_pol() 7683 v4sigmalapltau2[5] = 0.0e0; in func_pol() 7686 v4sigmalapltau2[6] = 0.0e0; in func_pol() 7689 v4sigmalapltau2[7] = 0.0e0; in func_pol() [all …]
|
H A D | mgga_x_m06l.c | 1291 v4sigmalapltau2[0] = 0.0e0; in func_unpol() 2628 v4sigmalapltau2[0] = 0.0e0; in func_ferr() 7481 v4sigmalapltau2[0] = 0.0e0; in func_pol() 7484 v4sigmalapltau2[1] = 0.0e0; in func_pol() 7487 v4sigmalapltau2[2] = 0.0e0; in func_pol() 7490 v4sigmalapltau2[3] = 0.0e0; in func_pol() 7493 v4sigmalapltau2[4] = 0.0e0; in func_pol() 7496 v4sigmalapltau2[5] = 0.0e0; in func_pol() 7499 v4sigmalapltau2[6] = 0.0e0; in func_pol() 7502 v4sigmalapltau2[7] = 0.0e0; in func_pol() [all …]
|
H A D | mgga_x_mvsb.c | 1093 v4sigmalapltau2[0] = 0.0e0; in func_unpol() 2182 v4sigmalapltau2[0] = 0.0e0; in func_ferr() 7635 v4sigmalapltau2[0] = 0.0e0; in func_pol() 7638 v4sigmalapltau2[1] = 0.0e0; in func_pol() 7641 v4sigmalapltau2[2] = 0.0e0; in func_pol() 7644 v4sigmalapltau2[3] = 0.0e0; in func_pol() 7647 v4sigmalapltau2[4] = 0.0e0; in func_pol() 7650 v4sigmalapltau2[5] = 0.0e0; in func_pol() 7653 v4sigmalapltau2[6] = 0.0e0; in func_pol() 7656 v4sigmalapltau2[7] = 0.0e0; in func_pol() [all …]
|
H A D | mgga_x_ms.c | 1334 v4sigmalapltau2[0] = 0.0e0; in func_unpol() 2619 v4sigmalapltau2[0] = 0.0e0; in func_ferr() 7403 v4sigmalapltau2[0] = 0.0e0; in func_pol() 7406 v4sigmalapltau2[1] = 0.0e0; in func_pol() 7409 v4sigmalapltau2[2] = 0.0e0; in func_pol() 7412 v4sigmalapltau2[3] = 0.0e0; in func_pol() 7415 v4sigmalapltau2[4] = 0.0e0; in func_pol() 7418 v4sigmalapltau2[5] = 0.0e0; in func_pol() 7421 v4sigmalapltau2[6] = 0.0e0; in func_pol() 7424 v4sigmalapltau2[7] = 0.0e0; in func_pol() [all …]
|
/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, &
|