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/dports/science/libcint/libcint-5.1.0/src/
H A Dg3c2e.c41 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()
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H A Dg2c2e.c34 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()
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H A Dg2e_gtg.c40 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()
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H A Dg2e_f12.c43 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()
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H A Dg4c1e.c42 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()
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H A Dcint3c1e_a.c27 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_()
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H A Dg3c1e.c34 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()
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H A Dg1e.c32 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()
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H A Dcint3c2e.c93 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()
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H A Dbreit.c165 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_()
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H A Dcint1e.c54 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()
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H A Dcint4c1e.c71 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()
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H A Dcint1e_a.c20 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()
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H A Dcint2c2e.c82 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()
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H A Dg2e_coulerf.c30 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 …]
H A Dcint1e_grids.c48 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()
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H A Dg1e_grids.c31 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()
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H A Dcint3c1e.c83 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 …]
/dports/science/libcint/libcint-5.1.0/src/autocode/
H A Dintor2.c34 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 …]
H A Dintor1.c26 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 …]
H A Dbreit1.c40 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 …]
H A Dintor3.c95 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 …]
H A Ddkb.c178 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 …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/ri/
H A Dr_df_incore.c44 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 …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/ao2mo/
H A Dnr_ao2mo.c175 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)) { \
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