/dports/science/libxc/libxc-5.0.0/src/ |
H A D | util.c | 282 dim->v4rholapl3 = dim->v4rholapl2tau = dim->v4rholapltau2 = dim->v4rhotau3 = 1; in internal_counters_set_mgga() 330 dim->v4rholapltau2 = 2*2*3; in internal_counters_set_mgga() 581 *v4rholapltau2 += pos*dim->v4rholapltau2 + offset; in internal_counters_mgga_random() 675 *v4rholapltau2 += dim->v4rholapltau2 + offset; in internal_counters_mgga_next() 769 *v4rholapltau2 -= dim->v4rholapltau2 + offset; in internal_counters_mgga_prev()
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H A D | mgga.c | 168 assert(v4rholapltau2 != NULL); in xc_mgga() 207 libxc_memset(v4rholapltau2, 0, dim->v4rholapltau2 *np*sizeof(double)); in xc_mgga() 415 … double *v4rholapl3, double *v4rholapl2tau, double *v4rholapltau2, double *v4rhotau3, in xc_mgga_lxc() argument 429 v4rholapl3, v4rholapl2tau, v4rholapltau2, v4rhotau3, in xc_mgga_lxc()
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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, &
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H A D | xc.h | 107 P_ v4rholapl3, P_ v4rholapl2tau, P_ v4rholapltau2, P_ v4rhotau3, \ 363 double *v4rholapl3, double *v4rholapl2tau, double *v4rholapltau2, double *v4rhotau3,
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H A D | mix_func.c | 258 v4rholapltau2_ = (double *) libxc_malloc(sizeof(double)*np*dim->v4rholapltau2); in xc_mix_func() 411 sum_var(v4rholapltau2); in xc_mix_func()
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/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, &
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/dports/science/libxc/libxc-5.0.0/src/maple2c/mgga_exc/ |
H A D | mgga_xc_lp90.c | 264 v4rholapltau2[0] = 0.0e0; in func_unpol() 579 v4rholapltau2[0] = 0.0e0; in func_ferr() 2637 v4rholapltau2[0] = 0.0e0; in func_pol() 2640 v4rholapltau2[1] = 0.0e0; in func_pol() 2643 v4rholapltau2[2] = 0.0e0; in func_pol() 2646 v4rholapltau2[3] = 0.0e0; in func_pol() 2649 v4rholapltau2[4] = 0.0e0; in func_pol() 2652 v4rholapltau2[5] = 0.0e0; in func_pol() 2655 v4rholapltau2[6] = 0.0e0; in func_pol() 2658 v4rholapltau2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_xc_zlp.c | 295 v4rholapltau2[0] = 0.0e0; in func_unpol() 641 v4rholapltau2[0] = 0.0e0; in func_ferr() 2741 v4rholapltau2[0] = 0.0e0; in func_pol() 2744 v4rholapltau2[1] = 0.0e0; in func_pol() 2747 v4rholapltau2[2] = 0.0e0; in func_pol() 2750 v4rholapltau2[3] = 0.0e0; in func_pol() 2753 v4rholapltau2[4] = 0.0e0; in func_pol() 2756 v4rholapltau2[5] = 0.0e0; in func_pol() 2759 v4rholapltau2[6] = 0.0e0; in func_pol() 2762 v4rholapltau2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_gdme.c | 281 v4rholapltau2[0] = 0.0e0; in func_unpol() 610 v4rholapltau2[0] = 0.0e0; in func_ferr() 3056 v4rholapltau2[0] = 0.0e0; in func_pol() 3059 v4rholapltau2[1] = 0.0e0; in func_pol() 3062 v4rholapltau2[2] = 0.0e0; in func_pol() 3065 v4rholapltau2[3] = 0.0e0; in func_pol() 3068 v4rholapltau2[4] = 0.0e0; in func_pol() 3071 v4rholapltau2[5] = 0.0e0; in func_pol() 3074 v4rholapltau2[6] = 0.0e0; in func_pol() 3077 v4rholapltau2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_lta.c | 286 v4rholapltau2[0] = 0.0e0; in func_unpol() 615 v4rholapltau2[0] = 0.0e0; in func_ferr() 3070 v4rholapltau2[0] = 0.0e0; in func_pol() 3073 v4rholapltau2[1] = 0.0e0; in func_pol() 3076 v4rholapltau2[2] = 0.0e0; in func_pol() 3079 v4rholapltau2[3] = 0.0e0; in func_pol() 3082 v4rholapltau2[4] = 0.0e0; in func_pol() 3085 v4rholapltau2[5] = 0.0e0; in func_pol() 3088 v4rholapltau2[6] = 0.0e0; in func_pol() 3091 v4rholapltau2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_rlda.c | 806 v4rholapltau2[0] = -t98 * t274 / 0.2e1 - 0.3e1 / 0.8e1 * t34 * t35 * t470; in func_ferr() 3381 v4rholapltau2[1] = 0.0e0; in func_pol() 3384 v4rholapltau2[2] = 0.0e0; in func_pol() 3387 v4rholapltau2[3] = 0.0e0; in func_pol() 3390 v4rholapltau2[4] = 0.0e0; in func_pol() 3394 v4rholapltau2[5] = -t145 * t383 * t1297 * t101 / 0.2e1 - t3333 / 0.2e1; in func_pol() 3397 v4rholapltau2[6] = -t145 * t360 * t1292 * t113 / 0.2e1 - t3320 / 0.2e1; in func_pol() 3400 v4rholapltau2[7] = 0.0e0; in func_pol() 3403 v4rholapltau2[8] = 0.0e0; in func_pol() 3406 v4rholapltau2[9] = 0.0e0; in func_pol() [all …]
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H A D | mgga_c_cs.c | 309 v4rholapltau2[0] = 0.0e0; in func_unpol() 563 v4rholapltau2[0] = 0.0e0; in func_ferr() 3674 v4rholapltau2[0] = 0.0e0; in func_pol() 3677 v4rholapltau2[1] = 0.0e0; in func_pol() 3680 v4rholapltau2[2] = 0.0e0; in func_pol() 3683 v4rholapltau2[3] = 0.0e0; in func_pol() 3686 v4rholapltau2[4] = 0.0e0; in func_pol() 3689 v4rholapltau2[5] = 0.0e0; in func_pol() 3692 v4rholapltau2[6] = 0.0e0; in func_pol() 3695 v4rholapltau2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_2d_js17.c | 372 v4rholapltau2[0] = 0.0e0; in func_unpol() 786 v4rholapltau2[0] = 0.0e0; in func_ferr() 3453 v4rholapltau2[0] = 0.0e0; in func_pol() 3456 v4rholapltau2[1] = 0.0e0; in func_pol() 3459 v4rholapltau2[2] = 0.0e0; in func_pol() 3462 v4rholapltau2[3] = 0.0e0; in func_pol() 3465 v4rholapltau2[4] = 0.0e0; in func_pol() 3468 v4rholapltau2[5] = 0.0e0; in func_pol() 3471 v4rholapltau2[6] = 0.0e0; in func_pol() 3474 v4rholapltau2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_gvt4.c | 554 v4rholapltau2[0] = 0.0e0; in func_unpol() 1148 v4rholapltau2[0] = 0.0e0; in func_ferr() 4044 v4rholapltau2[0] = 0.0e0; in func_pol() 4047 v4rholapltau2[1] = 0.0e0; in func_pol() 4050 v4rholapltau2[2] = 0.0e0; in func_pol() 4053 v4rholapltau2[3] = 0.0e0; in func_pol() 4056 v4rholapltau2[4] = 0.0e0; in func_pol() 4059 v4rholapltau2[5] = 0.0e0; in func_pol() 4062 v4rholapltau2[6] = 0.0e0; in func_pol() 4065 v4rholapltau2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_pkzb.c | 449 v4rholapltau2[0] = 0.0e0; in func_unpol() 938 v4rholapltau2[0] = 0.0e0; in func_ferr() 4003 v4rholapltau2[0] = 0.0e0; in func_pol() 4006 v4rholapltau2[1] = 0.0e0; in func_pol() 4009 v4rholapltau2[2] = 0.0e0; in func_pol() 4012 v4rholapltau2[3] = 0.0e0; in func_pol() 4015 v4rholapltau2[4] = 0.0e0; in func_pol() 4018 v4rholapltau2[5] = 0.0e0; in func_pol() 4021 v4rholapltau2[6] = 0.0e0; in func_pol() 4024 v4rholapltau2[7] = 0.0e0; in func_pol() [all …]
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H A D | hyb_mgga_x_dldf.c | 477 v4rholapltau2[0] = 0.0e0; in func_unpol() 969 v4rholapltau2[0] = 0.0e0; in func_ferr() 4247 v4rholapltau2[0] = 0.0e0; in func_pol() 4250 v4rholapltau2[1] = 0.0e0; in func_pol() 4253 v4rholapltau2[2] = 0.0e0; in func_pol() 4256 v4rholapltau2[3] = 0.0e0; in func_pol() 4259 v4rholapltau2[4] = 0.0e0; in func_pol() 4262 v4rholapltau2[5] = 0.0e0; in func_pol() 4265 v4rholapltau2[6] = 0.0e0; in func_pol() 4268 v4rholapltau2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_xc_cc06.c | 416 v4rholapltau2[0] = 0.0e0; in func_unpol() 881 v4rholapltau2[0] = 0.0e0; in func_ferr() 4141 v4rholapltau2[0] = 0.0e0; in func_pol() 4144 v4rholapltau2[1] = 0.0e0; in func_pol() 4147 v4rholapltau2[2] = 0.0e0; in func_pol() 4150 v4rholapltau2[3] = 0.0e0; in func_pol() 4153 v4rholapltau2[4] = 0.0e0; in func_pol() 4156 v4rholapltau2[5] = 0.0e0; in func_pol() 4159 v4rholapltau2[6] = 0.0e0; in func_pol() 4162 v4rholapltau2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_tau_hcth.c | 586 v4rholapltau2[0] = 0.0e0; in func_unpol() 1213 v4rholapltau2[0] = 0.0e0; in func_ferr() 4248 v4rholapltau2[0] = 0.0e0; in func_pol() 4251 v4rholapltau2[1] = 0.0e0; in func_pol() 4254 v4rholapltau2[2] = 0.0e0; in func_pol() 4257 v4rholapltau2[3] = 0.0e0; in func_pol() 4260 v4rholapltau2[4] = 0.0e0; in func_pol() 4263 v4rholapltau2[5] = 0.0e0; in func_pol() 4266 v4rholapltau2[6] = 0.0e0; in func_pol() 4269 v4rholapltau2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_gx.c | 1101 v4rholapltau2[0] = 0.0e0; in func_unpol() 2185 v4rholapltau2[0] = 0.0e0; in func_ferr() 6010 v4rholapltau2[0] = 0.0e0; in func_pol() 6013 v4rholapltau2[1] = 0.0e0; in func_pol() 6016 v4rholapltau2[2] = 0.0e0; in func_pol() 6019 v4rholapltau2[3] = 0.0e0; in func_pol() 6022 v4rholapltau2[4] = 0.0e0; in func_pol() 6025 v4rholapltau2[5] = 0.0e0; in func_pol() 6028 v4rholapltau2[6] = 0.0e0; in func_pol() 6031 v4rholapltau2[7] = 0.0e0; in func_pol() [all …]
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H A D | hyb_mgga_x_m05.c | 941 v4rholapltau2[0] = 0.0e0; in func_unpol() 1974 v4rholapltau2[0] = 0.0e0; in func_ferr() 6286 v4rholapltau2[0] = 0.0e0; in func_pol() 6289 v4rholapltau2[1] = 0.0e0; in func_pol() 6292 v4rholapltau2[2] = 0.0e0; in func_pol() 6295 v4rholapltau2[3] = 0.0e0; in func_pol() 6298 v4rholapltau2[4] = 0.0e0; in func_pol() 6301 v4rholapltau2[5] = 0.0e0; in func_pol() 6304 v4rholapltau2[6] = 0.0e0; in func_pol() 6307 v4rholapltau2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_mvs.c | 847 v4rholapltau2[0] = 0.0e0; in func_unpol() 1725 v4rholapltau2[0] = 0.0e0; in func_ferr() 6248 v4rholapltau2[0] = 0.0e0; in func_pol() 6251 v4rholapltau2[1] = 0.0e0; in func_pol() 6254 v4rholapltau2[2] = 0.0e0; in func_pol() 6257 v4rholapltau2[3] = 0.0e0; in func_pol() 6260 v4rholapltau2[4] = 0.0e0; in func_pol() 6263 v4rholapltau2[5] = 0.0e0; in func_pol() 6266 v4rholapltau2[6] = 0.0e0; in func_pol() 6269 v4rholapltau2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_pbe_gx.c | 1162 v4rholapltau2[0] = 0.0e0; in func_unpol() 2297 v4rholapltau2[0] = 0.0e0; in func_ferr() 7147 v4rholapltau2[0] = 0.0e0; in func_pol() 7150 v4rholapltau2[1] = 0.0e0; in func_pol() 7153 v4rholapltau2[2] = 0.0e0; in func_pol() 7156 v4rholapltau2[3] = 0.0e0; in func_pol() 7159 v4rholapltau2[4] = 0.0e0; in func_pol() 7162 v4rholapltau2[5] = 0.0e0; in func_pol() 7165 v4rholapltau2[6] = 0.0e0; in func_pol() 7168 v4rholapltau2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_m06l.c | 1244 v4rholapltau2[0] = 0.0e0; in func_unpol() 2575 v4rholapltau2[0] = 0.0e0; in func_ferr() 6939 v4rholapltau2[0] = 0.0e0; in func_pol() 6942 v4rholapltau2[1] = 0.0e0; in func_pol() 6945 v4rholapltau2[2] = 0.0e0; in func_pol() 6948 v4rholapltau2[3] = 0.0e0; in func_pol() 6951 v4rholapltau2[4] = 0.0e0; in func_pol() 6954 v4rholapltau2[5] = 0.0e0; in func_pol() 6957 v4rholapltau2[6] = 0.0e0; in func_pol() 6960 v4rholapltau2[7] = 0.0e0; in func_pol() [all …]
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H A D | mgga_x_mvsb.c | 1043 v4rholapltau2[0] = 0.0e0; in func_unpol() 2131 v4rholapltau2[0] = 0.0e0; in func_ferr() 7094 v4rholapltau2[0] = 0.0e0; in func_pol() 7097 v4rholapltau2[1] = 0.0e0; in func_pol() 7100 v4rholapltau2[2] = 0.0e0; in func_pol() 7103 v4rholapltau2[3] = 0.0e0; in func_pol() 7106 v4rholapltau2[4] = 0.0e0; in func_pol() 7109 v4rholapltau2[5] = 0.0e0; in func_pol() 7112 v4rholapltau2[6] = 0.0e0; in func_pol() 7115 v4rholapltau2[7] = 0.0e0; in func_pol() [all …]
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/dports/science/libxc/libxc-5.0.0/src/maple2c/mgga_vxc/ |
H A D | mgga_x_2d_prp10.c | 1213 v4rholapltau2[0] = -t1421 * t30; in func_ferr() 2787 v4rholapltau2[1] = 0.0e0; in func_pol() 2790 v4rholapltau2[2] = 0.0e0; in func_pol() 2793 v4rholapltau2[3] = 0.0e0; in func_pol() 2796 v4rholapltau2[4] = 0.0e0; in func_pol() 2799 v4rholapltau2[5] = 0.0e0; in func_pol() 2802 v4rholapltau2[6] = 0.0e0; in func_pol() 2805 v4rholapltau2[7] = 0.0e0; in func_pol() 2808 v4rholapltau2[8] = 0.0e0; in func_pol() 2811 v4rholapltau2[9] = 0.0e0; in func_pol() [all …]
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