/dports/science/libcint/libcint-5.1.0/src/ |
H A D | g3c2e.c | 41 envs->nfi = (envs->i_l+1)*(envs->i_l+2)/2; in CINTinit_int3c2e_EnvVars() 42 envs->nfj = (envs->j_l+1)*(envs->j_l+2)/2; in CINTinit_int3c2e_EnvVars() 43 envs->nfk = (envs->k_l+1)*(envs->k_l+2)/2; in CINTinit_int3c2e_EnvVars() 45 envs->nf = envs->nfi * envs->nfk * envs->nfj; in CINTinit_int3c2e_EnvVars() 69 envs->nrys_roots =(envs->li_ceil + envs->lj_ceil + envs->ll_ceil)/2 + 1; in CINTinit_int3c2e_EnvVars() 106 envs->rirj[0] = envs->ri[0] - envs->rj[0]; in CINTinit_int3c2e_EnvVars() 107 envs->rirj[1] = envs->ri[1] - envs->rj[1]; in CINTinit_int3c2e_EnvVars() 151 envs->nfi = (envs->i_l+1)*(envs->i_l+2)/2; in CINTinit_int3c2e_gtg_EnvVars() 152 envs->nfj = (envs->j_l+1)*(envs->j_l+2)/2; in CINTinit_int3c2e_gtg_EnvVars() 153 envs->nfk = (envs->k_l+1)*(envs->k_l+2)/2; in CINTinit_int3c2e_gtg_EnvVars() [all …]
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H A D | g2c2e.c | 34 envs->nfi = (envs->i_l+1)*(envs->i_l+2)/2; in CINTinit_int2c2e_EnvVars() 36 envs->nfk = (envs->k_l+1)*(envs->k_l+2)/2; in CINTinit_int2c2e_EnvVars() 38 envs->nf = envs->nfi * envs->nfk; in CINTinit_int2c2e_EnvVars() 60 envs->nrys_roots =(envs->li_ceil + envs->lk_ceil)/2 + 1; in CINTinit_int2c2e_EnvVars() 93 envs->j_l = envs->k_l; in CINTinit_int2c2e_EnvVars() 94 envs->nfj = envs->nfk; in CINTinit_int2c2e_EnvVars() 121 envs->nfi = (envs->i_l+1)*(envs->i_l+2)/2; in CINTinit_int2c2e_gtg_EnvVars() 123 envs->nfk = (envs->k_l+1)*(envs->k_l+2)/2; in CINTinit_int2c2e_gtg_EnvVars() 125 envs->nf = envs->nfi * envs->nfk; in CINTinit_int2c2e_gtg_EnvVars() 180 envs->j_l = envs->k_l; in CINTinit_int2c2e_gtg_EnvVars() [all …]
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H A D | g2e_gtg.c | 40 envs->nfi = (envs->i_l+1)*(envs->i_l+2)/2; in CINTinit_int2e_gtg_EnvVars() 41 envs->nfj = (envs->j_l+1)*(envs->j_l+2)/2; in CINTinit_int2e_gtg_EnvVars() 42 envs->nfk = (envs->k_l+1)*(envs->k_l+2)/2; in CINTinit_int2e_gtg_EnvVars() 43 envs->nfl = (envs->l_l+1)*(envs->l_l+2)/2; in CINTinit_int2e_gtg_EnvVars() 44 envs->nf = envs->nfi * envs->nfk * envs->nfl * envs->nfj; in CINTinit_int2e_gtg_EnvVars() 117 envs->rkrl[0] = envs->rk[0] - envs->rl[0]; in CINTinit_int2e_gtg_EnvVars() 118 envs->rkrl[1] = envs->rk[1] - envs->rl[1]; in CINTinit_int2e_gtg_EnvVars() 119 envs->rkrl[2] = envs->rk[2] - envs->rl[2]; in CINTinit_int2e_gtg_EnvVars() 123 envs->rkrl[0] = envs->rl[0] - envs->rk[0]; in CINTinit_int2e_gtg_EnvVars() 124 envs->rkrl[1] = envs->rl[1] - envs->rk[1]; in CINTinit_int2e_gtg_EnvVars() [all …]
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H A D | g2e_f12.c | 43 envs->nfi = (envs->i_l+1)*(envs->i_l+2)/2; in CINTinit_int2e_yp_EnvVars() 44 envs->nfj = (envs->j_l+1)*(envs->j_l+2)/2; in CINTinit_int2e_yp_EnvVars() 45 envs->nfk = (envs->k_l+1)*(envs->k_l+2)/2; in CINTinit_int2e_yp_EnvVars() 46 envs->nfl = (envs->l_l+1)*(envs->l_l+2)/2; in CINTinit_int2e_yp_EnvVars() 47 envs->nf = envs->nfi * envs->nfk * envs->nfl * envs->nfj; in CINTinit_int2e_yp_EnvVars() 121 envs->rkrl[0] = envs->rk[0] - envs->rl[0]; in CINTinit_int2e_yp_EnvVars() 122 envs->rkrl[1] = envs->rk[1] - envs->rl[1]; in CINTinit_int2e_yp_EnvVars() 123 envs->rkrl[2] = envs->rk[2] - envs->rl[2]; in CINTinit_int2e_yp_EnvVars() 127 envs->rkrl[0] = envs->rl[0] - envs->rk[0]; in CINTinit_int2e_yp_EnvVars() 128 envs->rkrl[1] = envs->rl[1] - envs->rk[1]; in CINTinit_int2e_yp_EnvVars() [all …]
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H A D | g4c1e.c | 42 envs->nfi = (envs->i_l+1)*(envs->i_l+2)/2; in CINTinit_int4c1e_EnvVars() 43 envs->nfj = (envs->j_l+1)*(envs->j_l+2)/2; in CINTinit_int4c1e_EnvVars() 44 envs->nfk = (envs->k_l+1)*(envs->k_l+2)/2; in CINTinit_int4c1e_EnvVars() 45 envs->nfl = (envs->l_l+1)*(envs->l_l+2)/2; in CINTinit_int4c1e_EnvVars() 46 envs->nf = envs->nfi * envs->nfk * envs->nfl * envs->nfj; in CINTinit_int4c1e_EnvVars() 97 envs->rkrl[0] = envs->rk[0] - envs->rl[0]; in CINTinit_int4c1e_EnvVars() 98 envs->rkrl[1] = envs->rk[1] - envs->rl[1]; in CINTinit_int4c1e_EnvVars() 99 envs->rkrl[2] = envs->rk[2] - envs->rl[2]; in CINTinit_int4c1e_EnvVars() 103 envs->rkrl[0] = envs->rl[0] - envs->rk[0]; in CINTinit_int4c1e_EnvVars() 104 envs->rkrl[1] = envs->rl[1] - envs->rk[1]; in CINTinit_int4c1e_EnvVars() [all …]
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H A D | cint3c1e_a.c | 27 G1E_R_K(g1, g0, envs->i_l+0, envs->j_l+0, envs->k_l+1); in CINTgout1e_int3c1e_r2_origk() 28 G1E_R_K(g3, g1, envs->i_l+0, envs->j_l+0, envs->k_l+0); in CINTgout1e_int3c1e_r2_origk() 98 G1E_R_K(g1, g0, envs->i_l+0, envs->j_l+0, envs->k_l+3); in ALL_CINT_FORTRAN_() 99 G1E_R_K(g3, g1, envs->i_l+0, envs->j_l+0, envs->k_l+2); in ALL_CINT_FORTRAN_() 100 G1E_R_K(g4, g0, envs->i_l+0, envs->j_l+0, envs->k_l+1); in ALL_CINT_FORTRAN_() 101 G1E_R_K(g7, g3, envs->i_l+0, envs->j_l+0, envs->k_l+1); in ALL_CINT_FORTRAN_() 102 G1E_R_K(g12, g4, envs->i_l+0, envs->j_l+0, envs->k_l+0); in ALL_CINT_FORTRAN_() 103 G1E_R_K(g15, g7, envs->i_l+0, envs->j_l+0, envs->k_l+0); in ALL_CINT_FORTRAN_() 224 G1E_R_K(g1, g0, envs->i_l+0, envs->j_l+0, envs->k_l+5); in ALL_CINT_FORTRAN_() 225 G1E_R_K(g3, g1, envs->i_l+0, envs->j_l+0, envs->k_l+4); in ALL_CINT_FORTRAN_() [all …]
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H A D | g3c1e.c | 34 envs->nfi = (envs->i_l+1)*(envs->i_l+2)/2; in CINTinit_int3c1e_EnvVars() 35 envs->nfj = (envs->j_l+1)*(envs->j_l+2)/2; in CINTinit_int3c1e_EnvVars() 36 envs->nfk = (envs->k_l+1)*(envs->k_l+2)/2; in CINTinit_int3c1e_EnvVars() 38 envs->nf = envs->nfi * envs->nfj * envs->nfk; in CINTinit_int3c1e_EnvVars() 49 envs->li_ceil = envs->i_l + ng[IINC]; in CINTinit_int3c1e_EnvVars() 50 envs->lj_ceil = envs->j_l + ng[JINC]; in CINTinit_int3c1e_EnvVars() 51 envs->lk_ceil = envs->k_l + ng[KINC]; in CINTinit_int3c1e_EnvVars() 53 envs->nrys_roots =(envs->li_ceil + envs->lj_ceil + envs->lk_ceil)/2 + 1; in CINTinit_int3c1e_EnvVars() 74 envs->rirj[0] = envs->ri[0] - envs->rj[0]; in CINTinit_int3c1e_EnvVars() 75 envs->rirj[1] = envs->ri[1] - envs->rj[1]; in CINTinit_int3c1e_EnvVars() [all …]
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H A D | g1e.c | 32 envs->nfi = (envs->i_l+1)*(envs->i_l+2)/2; in CINTinit_int1e_EnvVars() 33 envs->nfj = (envs->j_l+1)*(envs->j_l+2)/2; in CINTinit_int1e_EnvVars() 34 envs->nf = envs->nfi * envs->nfj; in CINTinit_int1e_EnvVars() 53 envs->nrys_roots = (envs->li_ceil + envs->lj_ceil)/2 + 1; in CINTinit_int1e_EnvVars() 61 envs->rirj[0] = envs->ri[0] - envs->rj[0]; in CINTinit_int1e_EnvVars() 62 envs->rirj[1] = envs->ri[1] - envs->rj[1]; in CINTinit_int1e_EnvVars() 63 envs->rirj[2] = envs->ri[2] - envs->rj[2]; in CINTinit_int1e_EnvVars() 67 envs->rirj[0] = envs->rj[0] - envs->ri[0]; in CINTinit_int1e_EnvVars() 68 envs->rirj[1] = envs->rj[1] - envs->ri[1]; in CINTinit_int1e_EnvVars() 69 envs->rirj[2] = envs->rj[2] - envs->ri[2]; in CINTinit_int1e_EnvVars() [all …]
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H A D | cint3c2e.c | 93 FINT n_comp = envs->ncomp_e1 * envs->ncomp_tensor; in CINT3c2e_loop_nopt() 126 size_t leng = envs->g_size * 3 * ((1<<envs->gbits)+1); in CINT3c2e_loop_nopt() 176 if ((*envs->f_g0_2e)(g, envs)) { in CINT3c2e_loop_nopt() 236 FINT n_comp = envs->ncomp_e1 * envs->ncomp_tensor; \ 295 size_t leng = envs->g_size * 3 * ((1<<envs->gbits)+1); in CINT3c2e_111_loop() 341 size_t leng = envs->g_size * 3 * ((1<<envs->gbits)+1); in CINT3c2e_n11_loop() 384 size_t leng = envs->g_size * 3 * ((1<<envs->gbits)+1); in CINT3c2e_1n1_loop() 521 FINT n_comp = envs->ncomp_e1 * envs->ncomp_tensor; in CINT3c2e_drv() 547 n = ((envs->x_ctr[0]==1) << 2) + ((envs->x_ctr[1]==1) << 1) + (envs->x_ctr[2]==1); in CINT3c2e_drv() 600 FINT n_comp = envs->ncomp_e1 * envs->ncomp_e2 * envs->ncomp_tensor; in CINT3c2e_spinor_drv() [all …]
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H A D | breit.c | 165 G2E_R0J(g3, g1, envs->i_l+1, envs->j_l+0, envs->k_l, envs->l_l); in CINTgout2e_int2e_breit_r1p2() 166 G2E_D_J(g4, g0, envs->i_l+1, envs->j_l+1, envs->k_l, envs->l_l); in CINTgout2e_int2e_breit_r1p2() 167 G2E_D_I(g5, g0, envs->i_l+1, envs->j_l+1, envs->k_l, envs->l_l); in CINTgout2e_int2e_breit_r1p2() 169 G2E_D_J(g5, g1, envs->i_l+1, envs->j_l+1, envs->k_l, envs->l_l); in CINTgout2e_int2e_breit_r1p2() 170 G2E_D_I(g6, g1, envs->i_l+1, envs->j_l+1, envs->k_l, envs->l_l); in CINTgout2e_int2e_breit_r1p2() 172 G2E_R0J(g7, g5, envs->i_l+1, envs->j_l+0, envs->k_l, envs->l_l); in CINTgout2e_int2e_breit_r1p2() 173 G2E_D_I(g12, g4, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); in CINTgout2e_int2e_breit_r1p2() 174 G2E_D_I(g15, g7, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); in CINTgout2e_int2e_breit_r1p2() 256 G2E_D_J(g4, g0, envs->i_l+1, envs->j_l+0, envs->k_l, envs->l_l); in ALL_CINT_FORTRAN_() 262 G2E_D_I(g12, g4, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); in ALL_CINT_FORTRAN_() [all …]
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H A D | cint1e.c | 54 FINT n_comp = envs->ncomp_e1 * envs->ncomp_tensor; in CINT1e_loop() 64 if (CINTset_pairdata(pdata_base, ai, aj, envs->ri, envs->rj, in CINT1e_loop() 92 const FINT leng = envs->g_size * 3 * ((1<<envs->gbits)+1); in CINT1e_loop() 171 FINT n_comp = envs->ncomp_e1 * envs->ncomp_tensor; in int1e_cache_size() 172 FINT leng = envs->g_size*3*((1<<envs->gbits)+1); in int1e_cache_size() 196 FINT n_comp = envs->ncomp_e1 * envs->ncomp_tensor; in CINT1e_drv() 246 FINT nc = envs->nf * x_ctr[0] * x_ctr[1] * envs->ncomp_e1; in CINT1e_spinor_drv() 262 counts[0] = CINTcgto_spinor(envs->shls[0], envs->bas); in CINT1e_spinor_drv() 263 counts[1] = CINTcgto_spinor(envs->shls[1], envs->bas); in CINT1e_spinor_drv() 291 (*envs->f_gout)(gout, g, idx, envs, empty); in make_g1e_gout() [all …]
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H A D | cint4c1e.c | 71 FINT n_comp = envs->ncomp_e1 * envs->ncomp_e2 * envs->ncomp_tensor; in CINT4c1e_loop_nopt() 103 FINT leng = envs->g_size * 3 * ((1<<envs->gbits)+1); in CINT4c1e_loop_nopt() 154 CINTcommon_fac_sp(envs->i_l) * CINTcommon_fac_sp(envs->j_l) * in CINT4c1e_loop_nopt() 155 CINTcommon_fac_sp(envs->k_l) * CINTcommon_fac_sp(envs->l_l); in CINT4c1e_loop_nopt() 173 envs->rkl[0] = (ak[kp]*rk[0] + al[lp]*rl[0]) / envs->akl; in CINT4c1e_loop_nopt() 174 envs->rkl[1] = (ak[kp]*rk[1] + al[lp]*rl[1]) / envs->akl; in CINT4c1e_loop_nopt() 175 envs->rkl[2] = (ak[kp]*rk[2] + al[lp]*rl[2]) / envs->akl; in CINT4c1e_loop_nopt() 204 a0 = envs->aij * envs->akl / (envs->aij + envs->akl); in CINT4c1e_loop_nopt() 261 FINT n_comp = envs->ncomp_e1 * envs->ncomp_e2 * envs->ncomp_tensor; in CINT4c1e_drv() 264 CACHE_SIZE_T leng = envs->g_size*3*((1<<envs->gbits)+1); in CINT4c1e_drv() [all …]
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H A D | cint1e_a.c | 20 FINT nf = envs->nf; in CINTgout1e_int1e_r2_origi() 27 G1E_R_I(g1, g0, envs->i_l+1, envs->j_l, 0); in CINTgout1e_int1e_r2_origi() 28 G1E_R_I(g3, g1, envs->i_l+0, envs->j_l, 0); in CINTgout1e_int1e_r2_origi() 50 CINTEnvVars envs; in int1e_r2_origi_cart() local 58 CINTEnvVars envs; in int1e_r2_origi_sph() local 96 G1E_R_I(g1, g0, envs->i_l+3, envs->j_l, 0); in ALL_CINT1E() 97 G1E_R_I(g3, g1, envs->i_l+2, envs->j_l, 0); in ALL_CINT1E() 98 G1E_R_I(g4, g0, envs->i_l+1, envs->j_l, 0); in ALL_CINT1E() 99 G1E_R_I(g7, g3, envs->i_l+1, envs->j_l, 0); in ALL_CINT1E() 100 G1E_R_I(g12, g4, envs->i_l+0, envs->j_l, 0); in ALL_CINT1E() [all …]
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H A D | cint2c2e.c | 82 const FINT leng = envs->g_size * 3 * ((1<<envs->gbits)+1); in CINT2c2e_loop_nopt() 131 if ((*envs->f_g0_2e)(g, envs)) { in CINT2c2e_loop_nopt() 132 (*envs->f_gout)(gout, g, idx, envs, *gempty); in CINT2c2e_loop_nopt() 182 FINT *idx = envs->opt->index_xyz_array[envs->i_l*LMAX1+envs->k_l]; in CINT2c2e_loop() 186 const FINT leng = envs->g_size * 3 * ((1<<envs->gbits)+1); in CINT2c2e_loop() 216 if ((*envs->f_g0_2e)(g, envs)) { in CINT2c2e_loop() 237 FINT n_comp = envs->ncomp_e1 * envs->ncomp_e2 * envs->ncomp_tensor; in CINT2c2e_drv() 291 if (envs->ncomp_e1 > 1 || envs->ncomp_e2 > 1) { in CINT2c2e_spinor_drv() 300 FINT n_comp = envs->ncomp_e1 * envs->ncomp_e2 * envs->ncomp_tensor; in CINT2c2e_spinor_drv() 320 counts[0] = CINTcgto_spinor(envs->shls[0], envs->bas); in CINT2c2e_spinor_drv() [all …]
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H A D | g2e_coulerf.c | 30 double aij = envs->ai[0] + envs->aj[0]; in CINTg0_2e_coulerf() 31 double akl = envs->ak[0] + envs->al[0]; in CINTg0_2e_coulerf() 37 rijrkl[0] = envs->rij[0] - envs->rkl[0]; in CINTg0_2e_coulerf() 38 rijrkl[1] = envs->rij[1] - envs->rkl[1]; in CINTg0_2e_coulerf() 39 rijrkl[2] = envs->rij[2] - envs->rkl[2]; in CINTg0_2e_coulerf() 77 rijrx[0] = envs->rij[0] - envs->rx_in_rijrx[0]; in CINTg0_2e_coulerf() 78 rijrx[1] = envs->rij[1] - envs->rx_in_rijrx[1]; in CINTg0_2e_coulerf() 79 rijrx[2] = envs->rij[2] - envs->rx_in_rijrx[2]; in CINTg0_2e_coulerf() 80 rklrx[0] = envs->rkl[0] - envs->rx_in_rklrx[0]; in CINTg0_2e_coulerf() 81 rklrx[1] = envs->rkl[1] - envs->rx_in_rklrx[1]; in CINTg0_2e_coulerf() [all …]
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H A D | cint1e_grids.c | 48 FINT n_comp = envs->ncomp_e1 * envs->ncomp_tensor; in CINT1e_grids_loop() 64 if (CINTset_pairdata(pdata_base, ai, aj, envs->ri, envs->rj, in CINT1e_grids_loop() 65 log_maxci, log_maxcj, envs->li_ceil, envs->lj_ceil, in CINT1e_grids_loop() 93 const FINT leng = envs->g_size * 3 * ((1<<envs->gbits)+1); in CINT1e_grids_loop() 212 FINT n_comp = envs->ncomp_e1 * envs->ncomp_tensor; in int1e_grids_cache_size() 219 size_t leng = envs->g_size*3*((1<<envs->gbits)+1); in int1e_grids_cache_size() 239 FINT ngrids_nf = envs->ngrids * envs->nf; in CINT1e_grids_drv() 241 FINT n_comp = envs->ncomp_e1 * envs->ncomp_tensor; in CINT1e_grids_drv() 292 FINT ngrids_nf = envs->ngrids * envs->nf; in CINT1e_grids_spinor_drv() 309 counts[0] = CINTcgto_spinor(envs->shls[0], envs->bas); in CINT1e_grids_spinor_drv() [all …]
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H A D | g1e_grids.c | 31 FINT ibase = envs->li_ceil > envs->lj_ceil; in CINTinit_int1e_grids_EnvVars() 35 envs->rirj[0] = envs->ri[0] - envs->rj[0]; in CINTinit_int1e_grids_EnvVars() 36 envs->rirj[1] = envs->ri[1] - envs->rj[1]; in CINTinit_int1e_grids_EnvVars() 37 envs->rirj[2] = envs->ri[2] - envs->rj[2]; in CINTinit_int1e_grids_EnvVars() 41 envs->rirj[0] = envs->rj[0] - envs->ri[0]; in CINTinit_int1e_grids_EnvVars() 42 envs->rirj[1] = envs->rj[1] - envs->ri[1]; in CINTinit_int1e_grids_EnvVars() 43 envs->rirj[2] = envs->rj[2] - envs->ri[2]; in CINTinit_int1e_grids_EnvVars() 48 envs->g_stride_k = envs->g_size; in CINTinit_int1e_grids_EnvVars() 49 envs->g_stride_l = envs->g_size; in CINTinit_int1e_grids_EnvVars() 72 double aij = envs->ai[0] + envs->aj[0]; in CINTg0_1e_grids() [all …]
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H A D | cint3c1e.c | 83 FINT n_comp = envs->ncomp_e1 * envs->ncomp_tensor; in CINT3c1e_loop_nopt() 110 size_t leng = envs->g_size * 3 * ((1<<envs->gbits)+1); in CINT3c1e_loop_nopt() 176 (*envs->f_gout)(gout, g, idx, envs, *gempty); in CINT3c1e_loop_nopt() 220 FINT n_comp = envs->ncomp_e1 * envs->ncomp_tensor; in CINT3c1e_nuc_loop_nopt() 250 size_t leng = envs->g_size * 3 * ((1<<envs->gbits)+1); in CINT3c1e_nuc_loop_nopt() 370 FINT n_comp = envs->ncomp_e1 * envs->ncomp_tensor; in CINT3c1e_drv() 373 size_t leng = envs->g_size*3*((1<<envs->gbits)+1); in CINT3c1e_drv() 382 size_t leng = envs->g_size*3*((1<<envs->gbits)+1); in CINT3c1e_drv() 482 CINTEnvVars envs; in int3c1e_sph() local 497 CINTEnvVars envs; in int3c1e_cart() local [all …]
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/dports/science/libcint/libcint-5.1.0/src/autocode/ |
H A D | intor2.c | 34 G2E_R0I(g1, g0, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); in CINTgout2e_int2e_ig1() 171 G2E_R0I(g1, g0, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); in ALL_CINT_FORTRAN_() 172 G2E_R0I(g2, g0, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); in ALL_CINT_FORTRAN_() 173 G2E_R0I(g3, g1, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); in ALL_CINT_FORTRAN_() 311 G2E_R0I(g2, g0, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); in ALL_CINT_FORTRAN_() 312 G2E_R0I(g3, g1, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); in ALL_CINT_FORTRAN_() 462 G2E_D_I(g2, g0, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); in ALL_CINT_FORTRAN_() 463 G2E_D_I(g3, g1, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); in ALL_CINT_FORTRAN_() 720 G2E_R0I(g4, g0, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); in ALL_CINT_FORTRAN_() 721 G2E_R0I(g5, g1, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); in ALL_CINT_FORTRAN_() [all …]
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H A D | intor1.c | 26 G1E_D_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); in CINTgout1e_int1e_kin() 27 G1E_D_J(g2, g0, envs->i_l+0, envs->j_l+1, 0); in CINTgout1e_int1e_kin() 28 G1E_D_J(g3, g2, envs->i_l+0, envs->j_l+0, 0); in CINTgout1e_int1e_kin() 470 rirj[0] = envs->ri[0] - envs->rj[0]; in ALL_CINT1E_FORTRAN_() 471 rirj[1] = envs->ri[1] - envs->rj[1]; in ALL_CINT1E_FORTRAN_() 472 rirj[2] = envs->ri[2] - envs->rj[2]; in ALL_CINT1E_FORTRAN_() 623 rirj[0] = envs->ri[0] - envs->rj[0]; in ALL_CINT1E_FORTRAN_() 624 rirj[1] = envs->ri[1] - envs->rj[1]; in ALL_CINT1E_FORTRAN_() 625 rirj[2] = envs->ri[2] - envs->rj[2]; in ALL_CINT1E_FORTRAN_() 753 rirj[0] = envs->ri[0] - envs->rj[0]; in ALL_CINT1E_FORTRAN_() [all …]
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H A D | breit1.c | 40 G2E_D_L(g1, g0, envs->i_l+1, envs->j_l+3, envs->k_l+0, envs->l_l+0); in CINTgout2e_int2e_gauge_r1_ssp1ssp2() 41 G2E_D_J(g2, g0, envs->i_l+0, envs->j_l+0, envs->k_l, envs->l_l); in CINTgout2e_int2e_gauge_r1_ssp1ssp2() 42 G2E_D_J(g3, g1, envs->i_l+0, envs->j_l+0, envs->k_l, envs->l_l); in CINTgout2e_int2e_gauge_r1_ssp1ssp2() 43 G2E_R0J(g4, g0, envs->i_l+0, envs->j_l+1, envs->k_l, envs->l_l); in CINTgout2e_int2e_gauge_r1_ssp1ssp2() 44 G2E_R0J(g5, g1, envs->i_l+0, envs->j_l+1, envs->k_l, envs->l_l); in CINTgout2e_int2e_gauge_r1_ssp1ssp2() 45 G2E_D_J(g6, g4, envs->i_l+0, envs->j_l+0, envs->k_l, envs->l_l); in CINTgout2e_int2e_gauge_r1_ssp1ssp2() 46 G2E_D_J(g7, g5, envs->i_l+0, envs->j_l+0, envs->k_l, envs->l_l); in CINTgout2e_int2e_gauge_r1_ssp1ssp2() 47 G2E_D_J(g8, g0, envs->i_l+0, envs->j_l+2, envs->k_l, envs->l_l); in CINTgout2e_int2e_gauge_r1_ssp1ssp2() 48 G2E_D_I(g9, g0, envs->i_l+0, envs->j_l+2, envs->k_l, envs->l_l); in CINTgout2e_int2e_gauge_r1_ssp1ssp2() 50 G2E_D_J(g9, g1, envs->i_l+0, envs->j_l+2, envs->k_l, envs->l_l); in CINTgout2e_int2e_gauge_r1_ssp1ssp2() [all …]
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H A D | intor3.c | 95 G1E_D_I(g2, g0, envs->i_l+0, envs->j_l, 0); in ALL_CINT1E_FORTRAN_() 96 G1E_D_I(g3, g1, envs->i_l+0, envs->j_l, 0); in ALL_CINT1E_FORTRAN_() 800 rirj[0] = envs->ri[0] - envs->rj[0]; in ALL_CINT1E_FORTRAN_() 801 rirj[1] = envs->ri[1] - envs->rj[1]; in ALL_CINT1E_FORTRAN_() 802 rirj[2] = envs->ri[2] - envs->rj[2]; in ALL_CINT1E_FORTRAN_() 838 counts[0] = envs.nfi * envs.x_ctr[0]; in int1e_govlp_cart() 839 counts[1] = envs.nfj * envs.x_ctr[1]; in int1e_govlp_cart() 901 rirj[0] = envs->ri[0] - envs->rj[0]; in ALL_CINT1E_FORTRAN_() 902 rirj[1] = envs->ri[1] - envs->rj[1]; in ALL_CINT1E_FORTRAN_() 903 rirj[2] = envs->ri[2] - envs->rj[2]; in ALL_CINT1E_FORTRAN_() [all …]
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H A D | dkb.c | 178 G2E_D_I(g1, g0, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); in ALL_CINT1E_FORTRAN_() 262 G2E_D_J(g1, g0, envs->i_l+0, envs->j_l+0, envs->k_l, envs->l_l); in ALL_CINT_FORTRAN_() 421 G2E_D_I(g2, g0, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); in ALL_CINT_FORTRAN_() 422 G2E_D_I(g3, g1, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); in ALL_CINT_FORTRAN_() 517 G2E_D_J(g2, g0, envs->i_l+0, envs->j_l+0, envs->k_l, envs->l_l); in ALL_CINT_FORTRAN_() 613 G2E_D_I(g2, g0, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); in ALL_CINT_FORTRAN_() 614 G2E_D_I(g3, g1, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); in ALL_CINT_FORTRAN_() 811 G2E_D_I(g4, g0, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); in ALL_CINT_FORTRAN_() 812 G2E_D_I(g5, g1, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); in ALL_CINT_FORTRAN_() 813 G2E_D_I(g6, g2, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); in ALL_CINT_FORTRAN_() [all …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/ri/ |
H A D | r_df_incore.c | 44 case 1: return envs->bra_count * envs->nao; in RIhalfmmm_r_s1_bra_noconj() 45 case 2: return envs->nao * envs->nao; in RIhalfmmm_r_s1_bra_noconj() 68 case 1: return envs->nao * envs->ket_count; in RIhalfmmm_r_s1_ket() 69 case 2: return envs->nao * envs->nao; in RIhalfmmm_r_s1_ket() 94 case 1: return envs->bra_count * envs->nao; in RIhalfmmm_r_s2_bra_noconj() 95 case 2: return envs->nao * (envs->nao+1) / 2; in RIhalfmmm_r_s2_bra_noconj() 119 case 1: return envs->nao * envs->ket_count; in RIhalfmmm_r_s2_ket() 120 case 2: return envs->nao * (envs->nao+1) / 2; in RIhalfmmm_r_s2_ket() 153 case 1: return envs->nao * envs->nao; in RImmm_r_s2_copy() 176 case 1: return envs->nao * envs->nao; in RImmm_r_s2_transpose() [all …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/ao2mo/ |
H A D | nr_ao2mo.c | 175 case INPUT_IJ: return envs->nao * envs->nao; in AO2MOmmm_nr_s1_iltj() 207 case INPUT_IJ: return envs->nao * envs->nao; in AO2MOmmm_nr_s1_igtj() 353 case 1: return envs->bra_count * envs->nao; in AO2MOmmm_bra_nr_s1() 354 case 2: return envs->nao * envs->nao; in AO2MOmmm_bra_nr_s1() 377 case OUTPUTIJ: return envs->nao * envs->ket_count; in AO2MOmmm_ket_nr_s1() 378 case INPUT_IJ: return envs->nao * envs->nao; in AO2MOmmm_ket_nr_s1() 402 case OUTPUTIJ: return envs->bra_count * envs->nao; in AO2MOmmm_bra_nr_s2() 748 if ((*fprescreen)(shls, envs->vhfopt, envs->atm, envs->bas, envs->env) && \ 749 (*intor)(buf, NULL, shls, envs->atm, envs->natm, \ 750 envs->bas, envs->nbas, envs->env, envs->cintopt, NULL)) { \ [all …]
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