/dports/science/libxc/libxc-5.0.0/src/ |
H A D | hyb_mgga_xc_b88b95.c | 30 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() [all …]
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H A D | hyb_gga_xc_b3lyp.c | 424 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() [all …]
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H A D | hyb_gga_xc_o3lyp.c | 21 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() [all …]
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H A D | hyb_gga_xc_b1wc.c | 29 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() [all …]
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H A D | hyb_gga_xc_pbeh.c | 45 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() [all …]
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H A D | hyb_gga_xc_cam_b3lyp.c | 22 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() [all …]
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H A D | gga_xc_edf1.c | 27 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 [all …]
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H A D | gga_x_kt.c | 60 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()
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H A D | hyb_gga_xc_hse.c | 67 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() [all …]
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H A D | gga_xc_1w.c | 20 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()
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H A D | gga_k_gds08.c | 21 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()
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H A D | hyb_gga_xc_camy_b3lyp.c | 19 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()
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H A D | hyb_gga_xc_camy_blyp.c | 17 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()
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H A D | hyb_lda_xc_cam_lda0.c | 17 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()
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H A D | gga_xc_oblyp_d.c | 19 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()
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H A D | hyb_gga_xc_cam_qtp.c | 27 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()
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H A D | hyb_gga_xc_lc_blyp.c | 17 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()
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H A D | hyb_gga_xc_lcy_blyp.c | 17 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()
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H A D | hyb_gga_xc_lcy_pbe.c | 17 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()
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H A D | hyb_mgga_xc_tpssh.c | 18 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()
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H A D | gga_xc_vv10.c | 18 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()
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H A D | gga_c_zvpbeloc.c | 39 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()
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H A D | mgga_c_scanl.c | 41 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()
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H A D | mgga_c_scan.c | 41 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()
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H A D | hyb_mgga_xc_kcis.c | 25 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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