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Searched refs:funcs_coef (Results 1 – 25 of 41) sorted by relevance

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/dports/science/libxc/libxc-5.0.0/src/
H A Dhyb_mgga_xc_b88b95.c30 xc_mix_init(p, 2, funcs_id, funcs_coef); in xc_hyb_mgga_xc_b88b95_init()
58 xc_mix_init(p, 2, funcs_id, funcs_coef); in xc_hyb_mgga_xc_b86b95_init()
86 xc_mix_init(p, 2, funcs_id, funcs_coef); in xc_hyb_mgga_xc_pw86b95_init()
198 double funcs_coef[3]; in xc_hyb_mgga_xc_x1b95_init() local
200 funcs_coef[0] = a0*a1; in xc_hyb_mgga_xc_x1b95_init()
201 funcs_coef[1] = a0*a2; in xc_hyb_mgga_xc_x1b95_init()
202 funcs_coef[2] = 1.0; in xc_hyb_mgga_xc_x1b95_init()
232 double funcs_coef[3]; in xc_hyb_mgga_xc_xb1k_init() local
234 funcs_coef[0] = a0*a1; in xc_hyb_mgga_xc_xb1k_init()
235 funcs_coef[1] = a0*a2; in xc_hyb_mgga_xc_xb1k_init()
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H A Dhyb_gga_xc_b3lyp.c424 double funcs_coef[6]; in xc_hyb_gga_xc_apf_init() local
426 funcs_coef[1]=0.72*fb3pw91; in xc_hyb_gga_xc_apf_init()
428 funcs_coef[3]=0.81*fb3pw91; in xc_hyb_gga_xc_apf_init()
430 funcs_coef[5]=fpbe0; in xc_hyb_gga_xc_apf_init()
461 double funcs_coef[4]; in xc_hyb_gga_xc_wc04_init() local
463 funcs_coef[0] = PP[2] - PP[1]; in xc_hyb_gga_xc_wc04_init()
464 funcs_coef[1] = PP[1]; in xc_hyb_gga_xc_wc04_init()
466 funcs_coef[3] = PP[3]; in xc_hyb_gga_xc_wc04_init()
498 double funcs_coef[4]; in xc_hyb_gga_xc_wp04_init() local
501 funcs_coef[1] = PP[1]; in xc_hyb_gga_xc_wp04_init()
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H A Dhyb_gga_xc_o3lyp.c21 double funcs_coef[4]; in gga_xc_o3lyp_init() local
31 funcs_coef[0] = b - a1*c; in gga_xc_o3lyp_init()
32 funcs_coef[1] = c; in gga_xc_o3lyp_init()
33 funcs_coef[2] = 1.0 - CC; in gga_xc_o3lyp_init()
34 funcs_coef[3] = CC; in gga_xc_o3lyp_init()
36 xc_mix_init(p, 4, funcs_id, funcs_coef); in gga_xc_o3lyp_init()
65 double funcs_coef[5]; in gga_xc_x3lyp_init() local
68 funcs_coef[1] = ax*a1; in gga_xc_x3lyp_init()
69 funcs_coef[2] = ax*a2; in gga_xc_x3lyp_init()
70 funcs_coef[3] = 1.0 - ac; in gga_xc_x3lyp_init()
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H A Dhyb_gga_xc_b1wc.c29 xc_mix_init(p, 2, funcs_id, funcs_coef); in xc_hyb_gga_xc_b1wc_init()
56 xc_mix_init(p, 2, funcs_id, funcs_coef); in xc_hyb_gga_xc_b1lyp_init()
83 xc_mix_init(p, 2, funcs_id, funcs_coef); in xc_hyb_gga_xc_b1pw91_init()
108 double funcs_coef[2] = {1.0 - 0.25, 1.0}; in xc_hyb_gga_xc_mpw1pw_init() local
126 xc_mix_init(p, 2, funcs_id, funcs_coef); in xc_hyb_gga_xc_mpw1pw_init()
185 xc_mix_init(p, 2, funcs_id, funcs_coef); in xc_hyb_gga_xc_mpw1k_init()
210 static double funcs_coef[2] = {0.5, 1.0}; in xc_hyb_gga_xc_bhandh_init() local
212 xc_mix_init(p, 2, funcs_id, funcs_coef); in xc_hyb_gga_xc_bhandh_init()
239 xc_mix_init(p, 2, funcs_id, funcs_coef); in xc_hyb_gga_xc_bhandhlyp_init()
266 xc_mix_init(p, 2, funcs_id, funcs_coef); in xc_hyb_gga_xc_blyp35_init()
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H A Dhyb_gga_xc_pbeh.c45 static double funcs_coef[2] = {0.0, 1.0}; in hyb_gga_xc_pbeh_init() local
49 xc_mix_init(p, 2, funcs_id, funcs_coef); in hyb_gga_xc_pbeh_init()
73 static double funcs_coef[2] = {0.0, 1.0}; in hyb_gga_xc_pbe0_13_init() local
77 xc_mix_init(p, 2, funcs_id, funcs_coef); in hyb_gga_xc_pbe0_13_init()
101 static double funcs_coef[2] = {0.0, 1.0}; in hyb_gga_xc_hpbeint_init() local
105 xc_mix_init(p, 2, funcs_id, funcs_coef); in hyb_gga_xc_hpbeint_init()
129 static double funcs_coef[2] = {0.0, 1.0}; in hyb_gga_xc_pbemol0_init() local
133 xc_mix_init(p, 2, funcs_id, funcs_coef); in hyb_gga_xc_pbemol0_init()
161 xc_mix_init(p, 2, funcs_id, funcs_coef); in hyb_gga_xc_pbesol0_init()
192 xc_mix_init(p, 2, funcs_id, funcs_coef); in hyb_gga_xc_pbeb0_init()
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H A Dhyb_gga_xc_cam_b3lyp.c22 double funcs_coef[4]; in xc_hyb_gga_xc_cam_b3lyp_init() local
51 funcs_coef[0] = 1.0 - alpha; in xc_hyb_gga_xc_cam_b3lyp_init()
52 funcs_coef[1] = -beta; in xc_hyb_gga_xc_cam_b3lyp_init()
53 funcs_coef[2] = 1.0 - ac; in xc_hyb_gga_xc_cam_b3lyp_init()
54 funcs_coef[3] = ac; in xc_hyb_gga_xc_cam_b3lyp_init()
56 xc_mix_init(p, 4, funcs_id, funcs_coef); in xc_hyb_gga_xc_cam_b3lyp_init()
102 static double funcs_coef[4]; in xc_hyb_gga_xc_rcam_b3lyp_init() local
112 funcs_coef[0] = 1.0 - alpha - cb88; in xc_hyb_gga_xc_rcam_b3lyp_init()
113 funcs_coef[1] = cb88; in xc_hyb_gga_xc_rcam_b3lyp_init()
114 funcs_coef[2] = -beta; in xc_hyb_gga_xc_rcam_b3lyp_init()
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H A Dgga_xc_edf1.c27 xc_mix_init(p, 4, funcs_id, funcs_coef); in gga_xc_edf1_init()
54 static double funcs_coef[2] = {1.0 - 0.054732, 0.054732}; in gga_x_optpbe_vdw_init() local
58 xc_mix_init(p, 2, funcs_id, funcs_coef); in gga_x_optpbe_vdw_init()
85 static double funcs_coef[3] = {1.0, 0.5, 0.5}; in gga_xc_mohlyp_init() local
89 xc_mix_init(p, 3, funcs_id, funcs_coef); in gga_xc_mohlyp_init()
114 static double funcs_coef[2] = {1.0, 0.5}; in gga_xc_mohlyp2_init() local
118 xc_mix_init(p, 2, funcs_id, funcs_coef); in gga_xc_mohlyp2_init()
143 static double funcs_coef[2] = {0.5, 0.5}; in gga_x_sogga_init() local
147 xc_mix_init(p, 2, funcs_id, funcs_coef); in gga_x_sogga_init()
174 double funcs_coef[2] = {1.0 - 0.1, 1.0}; /* w = 0.1 */ in gga_xc_lb07_init() local
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H A Dgga_x_kt.c60 static double funcs_coef[2] = {1.0, 1.0}; in gga_xc_kt1_init() local
62 xc_mix_init(p, 2, funcs_id, funcs_coef); in gga_xc_kt1_init()
86 static double funcs_coef[3] = {1.07173 - 1.0, 1.0, 0.576727}; in gga_xc_kt2_init() local
88 xc_mix_init(p, 3, funcs_id, funcs_coef); in gga_xc_kt2_init()
112 double funcs_coef[4]; in gga_xc_kt3_init() local
123 funcs_coef[0] = alpha - eps*a1/a2; in gga_xc_kt3_init()
124 funcs_coef[1] = beta; in gga_xc_kt3_init()
125 funcs_coef[2] = 1.0; in gga_xc_kt3_init()
126 funcs_coef[3] = eps/a2; in gga_xc_kt3_init()
128 xc_mix_init(p, 4, funcs_id, funcs_coef); in gga_xc_kt3_init()
H A Dhyb_gga_xc_hse.c67 double funcs_coef[3] = {1.0, 0.0, 1.0}; in hyb_gga_xc_hse_init() local
70 xc_mix_init(p, 3, funcs_id, funcs_coef); in hyb_gga_xc_hse_init()
160 double funcs_coef[3] = {1.0, -0.25, 1.0}; in hyb_gga_xc_hse_sol_init() local
162 xc_mix_init(p, 3, funcs_id, funcs_coef); in hyb_gga_xc_hse_sol_init()
192 xc_mix_init(p, 2, funcs_id, funcs_coef); in hyb_gga_xc_lc_wpbe_init()
223 xc_mix_init(p, 2, funcs_id, funcs_coef); in hyb_gga_xc_lrc_wpbeh_init()
237 xc_mix_init(p, 2, funcs_id, funcs_coef); in hyb_gga_xc_lrc_wpbe_init()
283 xc_mix_init(p, 2, funcs_id, funcs_coef); in hyb_gga_xc_lc_wpbe_whs_init()
297 xc_mix_init(p, 2, funcs_id, funcs_coef); in hyb_gga_xc_lc_wpbe08_whs_init()
311 xc_mix_init(p, 2, funcs_id, funcs_coef); in hyb_gga_xc_lc_wpbesol_whs_init()
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H A Dgga_xc_1w.c20 static double funcs_coef[4] = {1.0 - 0.722 - 0.347, 0.722, 0.347, 1.0}; in gga_xc_xlyp_init() local
22 xc_mix_init(p, 4, funcs_id, funcs_coef); in gga_xc_xlyp_init()
46 static double funcs_coef[3] = {1.0 - 74.0/100.0, 1.0, 74.0/100.0}; in gga_xc_pbe1w_init() local
48 xc_mix_init(p, 3, funcs_id, funcs_coef); in gga_xc_pbe1w_init()
72 static double funcs_coef[3] = {1.0 - 88.0/100.0, 1.0, 88.0/100.0}; in gga_xc_mpwlyp1w_init() local
74 xc_mix_init(p, 3, funcs_id, funcs_coef); in gga_xc_mpwlyp1w_init()
98 static double funcs_coef[3] = {1.0 - 74.0/100.0, 1.0, 74.0/100.0}; in gga_xc_pbelyp1w_init() local
100 xc_mix_init(p, 3, funcs_id, funcs_coef); in gga_xc_pbelyp1w_init()
H A Dgga_k_gds08.c21 static double funcs_coef[2] = {1.0, 1.0}; in gga_k_gds08_init() local
23 xc_mix_init(p, 2, funcs_id, funcs_coef); in gga_k_gds08_init()
46 static double funcs_coef[2] = {1.0, 1.0}; in gga_k_ghds10_init() local
50 xc_mix_init(p, 2, funcs_id, funcs_coef); in gga_k_ghds10_init()
75 static double funcs_coef[2] = {1.0, 1.0}; in gga_k_ghds10r_init() local
79 xc_mix_init(p, 2, funcs_id, funcs_coef); in gga_k_ghds10r_init()
104 static double funcs_coef[2] = {1.0, 1.0}; in gga_k_tkvln_init() local
108 xc_mix_init(p, 2, funcs_id, funcs_coef); in gga_k_tkvln_init()
H A Dhyb_gga_xc_camy_b3lyp.c19 double funcs_coef[4]; in xc_hyb_gga_xc_camy_b3lyp_init() local
32 funcs_coef[0] = 1.0 - alpha; in xc_hyb_gga_xc_camy_b3lyp_init()
33 funcs_coef[1] = -beta; in xc_hyb_gga_xc_camy_b3lyp_init()
34 funcs_coef[2] = 1.0 - ac; in xc_hyb_gga_xc_camy_b3lyp_init()
35 funcs_coef[3] = ac; in xc_hyb_gga_xc_camy_b3lyp_init()
37 xc_mix_init(p, 4, funcs_id, funcs_coef); in xc_hyb_gga_xc_camy_b3lyp_init()
97 static double funcs_coef[3] = {0.2, 0.8, 1.0}; in hyb_gga_xc_camy_pbeh_init() local
99 xc_mix_init(p, 3, funcs_id, funcs_coef); in hyb_gga_xc_camy_pbeh_init()
H A Dhyb_gga_xc_camy_blyp.c17 double funcs_coef[3]; in xc_hyb_gga_xc_camy_blyp_init() local
31 funcs_coef[0] = 1.0 - alpha; in xc_hyb_gga_xc_camy_blyp_init()
32 funcs_coef[1] =-beta; in xc_hyb_gga_xc_camy_blyp_init()
33 funcs_coef[2] = 1.0; in xc_hyb_gga_xc_camy_blyp_init()
35 xc_mix_init(p, 3, funcs_id, funcs_coef); in xc_hyb_gga_xc_camy_blyp_init()
H A Dhyb_lda_xc_cam_lda0.c17 double funcs_coef[3]; in xc_hyb_lda_xc_cam_lda0_init() local
33 funcs_coef[0] = 1.0 - alpha; in xc_hyb_lda_xc_cam_lda0_init()
34 funcs_coef[1] = -beta; in xc_hyb_lda_xc_cam_lda0_init()
35 funcs_coef[2] = 1.0; in xc_hyb_lda_xc_cam_lda0_init()
38 xc_mix_init(p, 3, funcs_id, funcs_coef); in xc_hyb_lda_xc_cam_lda0_init()
H A Dgga_xc_oblyp_d.c19 static double funcs_coef[4] = {1.0, 1.0}; in gga_xc_oblyp_d_init() local
24 xc_mix_init(p, 2, funcs_id, funcs_coef); in gga_xc_oblyp_d_init()
50 static double funcs_coef[4] = {1.0, 1.0}; in gga_xc_opwlyp_d_init() local
55 xc_mix_init(p, 2, funcs_id, funcs_coef); in gga_xc_opwlyp_d_init()
81 static double funcs_coef[4] = {1.0, 1.0}; in gga_xc_opbe_d_init() local
86 xc_mix_init(p, 2, funcs_id, funcs_coef); in gga_xc_opbe_d_init()
H A Dhyb_gga_xc_cam_qtp.c27 double funcs_coef[4]; in xc_hyb_gga_xc_cam_qtp_init() local
73 funcs_coef[0] = 1.0 - cam_alpha; in xc_hyb_gga_xc_cam_qtp_init()
74 funcs_coef[1] = -cam_beta; in xc_hyb_gga_xc_cam_qtp_init()
75 funcs_coef[2] = flyp; in xc_hyb_gga_xc_cam_qtp_init()
76 funcs_coef[3] = 1.0 - flyp; in xc_hyb_gga_xc_cam_qtp_init()
79 xc_mix_init(p, nfuncs, funcs_id, funcs_coef); in xc_hyb_gga_xc_cam_qtp_init()
H A Dhyb_gga_xc_lc_blyp.c17 static double funcs_coef[2]; in xc_hyb_gga_xc_lc_blyp_init() local
21 funcs_coef[0] = 1.0; in xc_hyb_gga_xc_lc_blyp_init()
22 funcs_coef[1] = 1.0; in xc_hyb_gga_xc_lc_blyp_init()
24 xc_mix_init(p, 2, funcs_id, funcs_coef); in xc_hyb_gga_xc_lc_blyp_init()
H A Dhyb_gga_xc_lcy_blyp.c17 static double funcs_coef[2]; in xc_hyb_gga_xc_lcy_blyp_init() local
21 funcs_coef[0] = 1.0; in xc_hyb_gga_xc_lcy_blyp_init()
22 funcs_coef[1] = 1.0; in xc_hyb_gga_xc_lcy_blyp_init()
24 xc_mix_init(p, 2, funcs_id, funcs_coef); in xc_hyb_gga_xc_lcy_blyp_init()
H A Dhyb_gga_xc_lcy_pbe.c17 static double funcs_coef[2]; in xc_hyb_gga_xc_lcy_pbe_init() local
21 funcs_coef[0] = 1.0; in xc_hyb_gga_xc_lcy_pbe_init()
22 funcs_coef[1] = 1.0; in xc_hyb_gga_xc_lcy_pbe_init()
24 xc_mix_init(p, 2, funcs_id, funcs_coef); in xc_hyb_gga_xc_lcy_pbe_init()
H A Dhyb_mgga_xc_tpssh.c18 static double funcs_coef[2] = {0.9, 1.0}; in hyb_mgga_xc_tpssh_init() local
20 xc_mix_init(p, 2, funcs_id, funcs_coef); in hyb_mgga_xc_tpssh_init()
46 static double funcs_coef[2] = {0.9, 1.0}; in hyb_mgga_xc_revtpssh_init() local
48 xc_mix_init(p, 2, funcs_id, funcs_coef); in hyb_mgga_xc_revtpssh_init()
H A Dgga_xc_vv10.c18 static double funcs_coef[2] = {1.0, 1.0}; in gga_xc_vv10_init() local
19 xc_mix_init(p, 2, funcs_id, funcs_coef); in gga_xc_vv10_init()
29 static double funcs_coef[2] = {1.0, 1.0}; in hyb_gga_xc_lc_vv10_init() local
31 xc_mix_init(p, 2, funcs_id, funcs_coef); in hyb_gga_xc_lc_vv10_init()
H A Dgga_c_zvpbeloc.c39 static double funcs_coef[2] = {0.75, 1.0}; in xc_hyb_gga_xc_apbe0_init() local
41 xc_mix_init(p, 2, funcs_id, funcs_coef); in xc_hyb_gga_xc_apbe0_init()
66 static double funcs_coef[3] = {0.80, 0.80, 0.20}; in xc_hyb_gga_xc_hapbe_init() local
68 xc_mix_init(p, 3, funcs_id, funcs_coef); in xc_hyb_gga_xc_hapbe_init()
H A Dmgga_c_scanl.c41 static double funcs_coef[1] = {1.0}; in mgga_c_scan_rvv10_init() local
43 xc_mix_init(p, 1, funcs_id, funcs_coef); in mgga_c_scan_rvv10_init()
69 static double funcs_coef[1] = {1.0}; in mgga_c_scan_vv10_init() local
71 xc_mix_init(p, 1, funcs_id, funcs_coef); in mgga_c_scan_vv10_init()
H A Dmgga_c_scan.c41 static double funcs_coef[1] = {1.0}; in mgga_c_scan_rvv10_init() local
43 xc_mix_init(p, 1, funcs_id, funcs_coef); in mgga_c_scan_rvv10_init()
69 static double funcs_coef[1] = {1.0}; in mgga_c_scan_vv10_init() local
71 xc_mix_init(p, 1, funcs_id, funcs_coef); in mgga_c_scan_vv10_init()
H A Dhyb_mgga_xc_kcis.c25 double funcs_coef[2]; in hyb_mgga_xc_kcis_init() local
51 funcs_coef[0] = 1.0-exx; in hyb_mgga_xc_kcis_init()
54 funcs_coef[1] = 1.0; in hyb_mgga_xc_kcis_init()
56 xc_mix_init(p, 2, funcs_id, funcs_coef); in hyb_mgga_xc_kcis_init()

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