/dports/science/libxc/libxc-5.0.0/src/ |
H A D | util.c | 281 dim->v4rhosigmalapl2 = dim->v4rhosigmalapltau = dim->v4rhosigmatau2 = 1; in internal_counters_set_mgga() 327 dim->v4rhosigmatau2 = 2*6*3; in internal_counters_set_mgga() 597 *v4rhosigmatau2 += pos*dim->v4rhosigmatau2 + offset; in internal_counters_mgga_random() 691 *v4rhosigmatau2 += dim->v4rhosigmatau2 + offset; in internal_counters_mgga_next() 785 *v4rhosigmatau2 -= dim->v4rhosigmatau2 + offset; in internal_counters_mgga_prev()
|
H A D | mgga.c | 150 assert(v4rhosigmatau2 != NULL); in xc_mgga() 189 libxc_memset(v4rhosigmatau2, 0, dim->v4rhosigmatau2*np*sizeof(double)); in xc_mgga() 414 double *v4rhosigmalapl2, double *v4rhosigmalapltau, double *v4rhosigmatau2, in xc_mgga_lxc() argument 428 v4rhosigmalapl2, v4rhosigmalapltau, v4rhosigmatau2, in xc_mgga_lxc()
|
H A D | libxc_master.F90 | 619 v4rhosigmatau2, v4rholapl3, v4rholapl2tau, v4rholapltau2, v4rhotau3, v4sigma4, & 640 … v4rhosigmatau2(*), v4rholapl3(*), v4rholapl2tau(*), v4rholapltau2(*), v4rhotau3(*), v4sigma4(*), & local 767 v4rhosigmatau2, v4rholapl3, v4rholapl2tau, v4rholapltau2, v4rhotau3, v4sigma4, & 780 … v4rhosigmatau2(*), v4rholapl3(*), v4rholapl2tau(*), v4rholapltau2(*), v4rhotau3(*), v4sigma4(*), & local 1321 v4rhosigmatau2, v4rholapl3, v4rholapl2tau, v4rholapltau2, v4rhotau3, v4sigma4, & argument 1341 … v4rhosigmatau2(*), v4rholapl3(*), v4rholapl2tau(*), v4rholapltau2(*), v4rhotau3(*), v4sigma4(*), & local 1356 v4rhosigmatau2, v4rholapl3, v4rholapl2tau, v4rholapltau2, v4rhotau3, v4sigma4, & 1519 v4rhosigmatau2, v4rholapl3, v4rholapl2tau, v4rholapltau2, v4rhotau3, v4sigma4, & argument 1531 … v4rhosigmatau2(*), v4rholapl3(*), v4rholapl2tau(*), v4rholapltau2(*), v4rhotau3(*), v4sigma4(*), & local 1540 v4rhosigmatau2, v4rholapl3, v4rholapl2tau, v4rholapltau2, v4rhotau3, v4sigma4, &
|
H A D | xc.h | 106 P_ v4rhosigmalapl2, P_ v4rhosigmalapltau, P_ v4rhosigmatau2, \ 362 double *v4rhosigmalapl2, double *v4rhosigmalapltau, double *v4rhosigmatau2,
|
H A D | mix_func.c | 255 v4rhosigmatau2_ = (double *) libxc_malloc(sizeof(double)*np*dim->v4rhosigmatau2); in xc_mix_func() 427 sum_var(v4rhosigmatau2); in xc_mix_func()
|
/dports/science/libxc/libxc-5.0.0/src/maple2c/mgga_exc/ |
H A D | mgga_xc_lp90.c | 255 v4rhosigmatau2[0] = 0.0e0; in func_unpol() 570 v4rhosigmatau2[0] = 0.0e0; in func_ferr() 2523 v4rhosigmatau2[0] = 0.0e0; in func_pol() 2526 v4rhosigmatau2[1] = 0.0e0; in func_pol() 2529 v4rhosigmatau2[2] = 0.0e0; in func_pol() 2532 v4rhosigmatau2[3] = 0.0e0; in func_pol() 2535 v4rhosigmatau2[4] = 0.0e0; in func_pol() 2538 v4rhosigmatau2[5] = 0.0e0; in func_pol() 2541 v4rhosigmatau2[6] = 0.0e0; in func_pol() 2544 v4rhosigmatau2[7] = 0.0e0; in func_pol() [all …]
|
H A D | mgga_xc_zlp.c | 286 v4rhosigmatau2[0] = 0.0e0; in func_unpol() 632 v4rhosigmatau2[0] = 0.0e0; in func_ferr() 2627 v4rhosigmatau2[0] = 0.0e0; in func_pol() 2630 v4rhosigmatau2[1] = 0.0e0; in func_pol() 2633 v4rhosigmatau2[2] = 0.0e0; in func_pol() 2636 v4rhosigmatau2[3] = 0.0e0; in func_pol() 2639 v4rhosigmatau2[4] = 0.0e0; in func_pol() 2642 v4rhosigmatau2[5] = 0.0e0; in func_pol() 2645 v4rhosigmatau2[6] = 0.0e0; in func_pol() 2648 v4rhosigmatau2[7] = 0.0e0; in func_pol() [all …]
|
H A D | mgga_x_gdme.c | 272 v4rhosigmatau2[0] = 0.0e0; in func_unpol() 601 v4rhosigmatau2[0] = 0.0e0; in func_ferr() 2942 v4rhosigmatau2[0] = 0.0e0; in func_pol() 2945 v4rhosigmatau2[1] = 0.0e0; in func_pol() 2948 v4rhosigmatau2[2] = 0.0e0; in func_pol() 2951 v4rhosigmatau2[3] = 0.0e0; in func_pol() 2954 v4rhosigmatau2[4] = 0.0e0; in func_pol() 2957 v4rhosigmatau2[5] = 0.0e0; in func_pol() 2960 v4rhosigmatau2[6] = 0.0e0; in func_pol() 2963 v4rhosigmatau2[7] = 0.0e0; in func_pol() [all …]
|
H A D | mgga_x_lta.c | 277 v4rhosigmatau2[0] = 0.0e0; in func_unpol() 606 v4rhosigmatau2[0] = 0.0e0; in func_ferr() 2956 v4rhosigmatau2[0] = 0.0e0; in func_pol() 2959 v4rhosigmatau2[1] = 0.0e0; in func_pol() 2962 v4rhosigmatau2[2] = 0.0e0; in func_pol() 2965 v4rhosigmatau2[3] = 0.0e0; in func_pol() 2968 v4rhosigmatau2[4] = 0.0e0; in func_pol() 2971 v4rhosigmatau2[5] = 0.0e0; in func_pol() 2974 v4rhosigmatau2[6] = 0.0e0; in func_pol() 2977 v4rhosigmatau2[7] = 0.0e0; in func_pol() [all …]
|
H A D | mgga_x_rlda.c | 363 v4rhosigmatau2[0] = 0.0e0; in func_unpol() 791 v4rhosigmatau2[0] = 0.0e0; in func_ferr() 3248 v4rhosigmatau2[0] = 0.0e0; in func_pol() 3251 v4rhosigmatau2[1] = 0.0e0; in func_pol() 3254 v4rhosigmatau2[2] = 0.0e0; in func_pol() 3257 v4rhosigmatau2[3] = 0.0e0; in func_pol() 3260 v4rhosigmatau2[4] = 0.0e0; in func_pol() 3263 v4rhosigmatau2[5] = 0.0e0; in func_pol() 3266 v4rhosigmatau2[6] = 0.0e0; in func_pol() 3269 v4rhosigmatau2[7] = 0.0e0; in func_pol() [all …]
|
H A D | mgga_c_cs.c | 300 v4rhosigmatau2[0] = 0.0e0; in func_unpol() 554 v4rhosigmatau2[0] = 0.0e0; in func_ferr() 3560 v4rhosigmatau2[0] = 0.0e0; in func_pol() 3563 v4rhosigmatau2[1] = 0.0e0; in func_pol() 3566 v4rhosigmatau2[2] = 0.0e0; in func_pol() 3569 v4rhosigmatau2[3] = 0.0e0; in func_pol() 3572 v4rhosigmatau2[4] = 0.0e0; in func_pol() 3575 v4rhosigmatau2[5] = 0.0e0; in func_pol() 3578 v4rhosigmatau2[6] = 0.0e0; in func_pol() 3581 v4rhosigmatau2[7] = 0.0e0; in func_pol() [all …]
|
H A D | mgga_x_2d_js17.c | 363 v4rhosigmatau2[0] = 0.0e0; in func_unpol() 777 v4rhosigmatau2[0] = 0.0e0; in func_ferr() 3339 v4rhosigmatau2[0] = 0.0e0; in func_pol() 3342 v4rhosigmatau2[1] = 0.0e0; in func_pol() 3345 v4rhosigmatau2[2] = 0.0e0; in func_pol() 3348 v4rhosigmatau2[3] = 0.0e0; in func_pol() 3351 v4rhosigmatau2[4] = 0.0e0; in func_pol() 3354 v4rhosigmatau2[5] = 0.0e0; in func_pol() 3357 v4rhosigmatau2[6] = 0.0e0; in func_pol() 3360 v4rhosigmatau2[7] = 0.0e0; in func_pol() [all …]
|
H A D | mgga_x_gvt4.c | 3930 v4rhosigmatau2[1] = 0.0e0; in func_pol() 3933 v4rhosigmatau2[2] = 0.0e0; in func_pol() 3936 v4rhosigmatau2[3] = 0.0e0; in func_pol() 3939 v4rhosigmatau2[4] = 0.0e0; in func_pol() 3942 v4rhosigmatau2[5] = 0.0e0; in func_pol() 3945 v4rhosigmatau2[6] = 0.0e0; in func_pol() 3948 v4rhosigmatau2[7] = 0.0e0; in func_pol() 3958 v4rhosigmatau2[10] = 0.0e0; in func_pol() 3961 v4rhosigmatau2[11] = 0.0e0; in func_pol() 3964 v4rhosigmatau2[12] = 0.0e0; in func_pol() [all …]
|
H A D | mgga_x_pkzb.c | 3888 v4rhosigmatau2[1] = 0.0e0; in func_pol() 3891 v4rhosigmatau2[2] = 0.0e0; in func_pol() 3894 v4rhosigmatau2[3] = 0.0e0; in func_pol() 3897 v4rhosigmatau2[4] = 0.0e0; in func_pol() 3900 v4rhosigmatau2[5] = 0.0e0; in func_pol() 3903 v4rhosigmatau2[6] = 0.0e0; in func_pol() 3906 v4rhosigmatau2[7] = 0.0e0; in func_pol() 3919 v4rhosigmatau2[10] = 0.0e0; in func_pol() 3922 v4rhosigmatau2[11] = 0.0e0; in func_pol() 3925 v4rhosigmatau2[12] = 0.0e0; in func_pol() [all …]
|
H A D | hyb_mgga_x_dldf.c | 4134 v4rhosigmatau2[1] = 0.0e0; in func_pol() 4137 v4rhosigmatau2[2] = 0.0e0; in func_pol() 4140 v4rhosigmatau2[3] = 0.0e0; in func_pol() 4143 v4rhosigmatau2[4] = 0.0e0; in func_pol() 4146 v4rhosigmatau2[5] = 0.0e0; in func_pol() 4149 v4rhosigmatau2[6] = 0.0e0; in func_pol() 4152 v4rhosigmatau2[7] = 0.0e0; in func_pol() 4163 v4rhosigmatau2[10] = 0.0e0; in func_pol() 4166 v4rhosigmatau2[11] = 0.0e0; in func_pol() 4169 v4rhosigmatau2[12] = 0.0e0; in func_pol() [all …]
|
H A D | mgga_xc_cc06.c | 406 v4rhosigmatau2[0] = 0.0e0; in func_unpol() 871 v4rhosigmatau2[0] = 0.0e0; in func_ferr() 3997 v4rhosigmatau2[0] = 0.0e0; in func_pol() 4000 v4rhosigmatau2[1] = 0.0e0; in func_pol() 4003 v4rhosigmatau2[2] = 0.0e0; in func_pol() 4006 v4rhosigmatau2[3] = 0.0e0; in func_pol() 4009 v4rhosigmatau2[4] = 0.0e0; in func_pol() 4012 v4rhosigmatau2[5] = 0.0e0; in func_pol() 4015 v4rhosigmatau2[6] = 0.0e0; in func_pol() 4018 v4rhosigmatau2[7] = 0.0e0; in func_pol() [all …]
|
H A D | mgga_x_tau_hcth.c | 4136 v4rhosigmatau2[1] = 0.0e0; in func_pol() 4139 v4rhosigmatau2[2] = 0.0e0; in func_pol() 4142 v4rhosigmatau2[3] = 0.0e0; in func_pol() 4145 v4rhosigmatau2[4] = 0.0e0; in func_pol() 4148 v4rhosigmatau2[5] = 0.0e0; in func_pol() 4151 v4rhosigmatau2[6] = 0.0e0; in func_pol() 4154 v4rhosigmatau2[7] = 0.0e0; in func_pol() 4164 v4rhosigmatau2[10] = 0.0e0; in func_pol() 4167 v4rhosigmatau2[11] = 0.0e0; in func_pol() 4170 v4rhosigmatau2[12] = 0.0e0; in func_pol() [all …]
|
H A D | mgga_x_gx.c | 5891 v4rhosigmatau2[1] = 0.0e0; in func_pol() 5894 v4rhosigmatau2[2] = 0.0e0; in func_pol() 5897 v4rhosigmatau2[3] = 0.0e0; in func_pol() 5900 v4rhosigmatau2[4] = 0.0e0; in func_pol() 5903 v4rhosigmatau2[5] = 0.0e0; in func_pol() 5906 v4rhosigmatau2[6] = 0.0e0; in func_pol() 5909 v4rhosigmatau2[7] = 0.0e0; in func_pol() 5919 v4rhosigmatau2[10] = 0.0e0; in func_pol() 5922 v4rhosigmatau2[11] = 0.0e0; in func_pol() 5925 v4rhosigmatau2[12] = 0.0e0; in func_pol() [all …]
|
H A D | hyb_mgga_x_m05.c | 6173 v4rhosigmatau2[1] = 0.0e0; in func_pol() 6176 v4rhosigmatau2[2] = 0.0e0; in func_pol() 6179 v4rhosigmatau2[3] = 0.0e0; in func_pol() 6182 v4rhosigmatau2[4] = 0.0e0; in func_pol() 6185 v4rhosigmatau2[5] = 0.0e0; in func_pol() 6188 v4rhosigmatau2[6] = 0.0e0; in func_pol() 6191 v4rhosigmatau2[7] = 0.0e0; in func_pol() 6202 v4rhosigmatau2[10] = 0.0e0; in func_pol() 6205 v4rhosigmatau2[11] = 0.0e0; in func_pol() 6208 v4rhosigmatau2[12] = 0.0e0; in func_pol() [all …]
|
H A D | mgga_x_mvs.c | 6123 v4rhosigmatau2[1] = 0.0e0; in func_pol() 6126 v4rhosigmatau2[2] = 0.0e0; in func_pol() 6129 v4rhosigmatau2[3] = 0.0e0; in func_pol() 6132 v4rhosigmatau2[4] = 0.0e0; in func_pol() 6135 v4rhosigmatau2[5] = 0.0e0; in func_pol() 6138 v4rhosigmatau2[6] = 0.0e0; in func_pol() 6141 v4rhosigmatau2[7] = 0.0e0; in func_pol() 6153 v4rhosigmatau2[10] = 0.0e0; in func_pol() 6156 v4rhosigmatau2[11] = 0.0e0; in func_pol() 6159 v4rhosigmatau2[12] = 0.0e0; in func_pol() [all …]
|
H A D | mgga_x_pbe_gx.c | 7025 v4rhosigmatau2[1] = 0.0e0; in func_pol() 7028 v4rhosigmatau2[2] = 0.0e0; in func_pol() 7031 v4rhosigmatau2[3] = 0.0e0; in func_pol() 7034 v4rhosigmatau2[4] = 0.0e0; in func_pol() 7037 v4rhosigmatau2[5] = 0.0e0; in func_pol() 7040 v4rhosigmatau2[6] = 0.0e0; in func_pol() 7043 v4rhosigmatau2[7] = 0.0e0; in func_pol() 7055 v4rhosigmatau2[10] = 0.0e0; in func_pol() 7058 v4rhosigmatau2[11] = 0.0e0; in func_pol() 7061 v4rhosigmatau2[12] = 0.0e0; in func_pol() [all …]
|
H A D | mgga_x_m06l.c | 6824 v4rhosigmatau2[1] = 0.0e0; in func_pol() 6827 v4rhosigmatau2[2] = 0.0e0; in func_pol() 6830 v4rhosigmatau2[3] = 0.0e0; in func_pol() 6833 v4rhosigmatau2[4] = 0.0e0; in func_pol() 6836 v4rhosigmatau2[5] = 0.0e0; in func_pol() 6839 v4rhosigmatau2[6] = 0.0e0; in func_pol() 6842 v4rhosigmatau2[7] = 0.0e0; in func_pol() 6852 v4rhosigmatau2[10] = 0.0e0; in func_pol() 6855 v4rhosigmatau2[11] = 0.0e0; in func_pol() 6858 v4rhosigmatau2[12] = 0.0e0; in func_pol() [all …]
|
H A D | mgga_x_mvsb.c | 6972 v4rhosigmatau2[1] = 0.0e0; in func_pol() 6975 v4rhosigmatau2[2] = 0.0e0; in func_pol() 6978 v4rhosigmatau2[3] = 0.0e0; in func_pol() 6981 v4rhosigmatau2[4] = 0.0e0; in func_pol() 6984 v4rhosigmatau2[5] = 0.0e0; in func_pol() 6987 v4rhosigmatau2[6] = 0.0e0; in func_pol() 6990 v4rhosigmatau2[7] = 0.0e0; in func_pol() 7002 v4rhosigmatau2[10] = 0.0e0; in func_pol() 7005 v4rhosigmatau2[11] = 0.0e0; in func_pol() 7008 v4rhosigmatau2[12] = 0.0e0; in func_pol() [all …]
|
/dports/science/elk/elk-7.2.42/src/ |
H A D | libxcf90.f90 | 1214 v4rhosigmatau2, v4rholapl3, v4rholapl2tau, v4rholapltau2, v4rhotau3, v4sigma4, & 1235 … v4rhosigmatau2(*), v4rholapl3(*), v4rholapl2tau(*), v4rholapltau2(*), v4rhotau3(*), v4sigma4(*), & local 1362 v4rhosigmatau2, v4rholapl3, v4rholapl2tau, v4rholapltau2, v4rhotau3, v4sigma4, & 1375 … v4rhosigmatau2(*), v4rholapl3(*), v4rholapl2tau(*), v4rholapltau2(*), v4rhotau3(*), v4sigma4(*), & local 1968 v4rhosigmatau2, v4rholapl3, v4rholapl2tau, v4rholapltau2, v4rhotau3, v4sigma4, & argument 1988 … v4rhosigmatau2(*), v4rholapl3(*), v4rholapl2tau(*), v4rholapltau2(*), v4rhotau3(*), v4sigma4(*), & local 2003 v4rhosigmatau2, v4rholapl3, v4rholapl2tau, v4rholapltau2, v4rhotau3, v4sigma4, & 2166 v4rhosigmatau2, v4rholapl3, v4rholapl2tau, v4rholapltau2, v4rhotau3, v4sigma4, & argument 2178 … v4rhosigmatau2(*), v4rholapl3(*), v4rholapl2tau(*), v4rholapltau2(*), v4rhotau3(*), v4sigma4(*), & local 2187 v4rhosigmatau2, v4rholapl3, v4rholapl2tau, v4rholapltau2, v4rhotau3, v4sigma4, &
|
/dports/science/libxc/libxc-5.0.0/src/maple2c/mgga_vxc/ |
H A D | mgga_x_2d_prp10.c | 3233 v4rhosigmatau2[1] = 0.0e0; in func_pol() 3236 v4rhosigmatau2[2] = 0.0e0; in func_pol() 3239 v4rhosigmatau2[3] = 0.0e0; in func_pol() 3242 v4rhosigmatau2[4] = 0.0e0; in func_pol() 3245 v4rhosigmatau2[5] = 0.0e0; in func_pol() 3248 v4rhosigmatau2[6] = 0.0e0; in func_pol() 3251 v4rhosigmatau2[7] = 0.0e0; in func_pol() 3254 v4rhosigmatau2[8] = 0.0e0; in func_pol() 3257 v4rhosigmatau2[9] = 0.0e0; in func_pol() 3260 v4rhosigmatau2[10] = 0.0e0; in func_pol() [all …]
|