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/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/simint/source/
H A Dnwcsim_hf2.F3 J kl_basis,k_sh,l_sh,
10 integer i_sh,j_sh,k_sh,l_sh
37 call simint_create_multi_shellpair(1,smnt_sh(k_sh,kl_basis),
41 write(6,'(4i10)') i_sh,j_sh,k_sh,l_sh
76 subroutine nwcsim_hf2_3c(i_basis,i_sh,jk_basis,j_sh,k_sh, argument
83 integer i_sh,j_sh,k_sh ! [in]
106 S smnt_sh(k_sh,jk_basis), ket_msh, smnt_screen_method)
166 J kl_basis,k_sh,l_sh,
173 integer i_sh,j_sh,k_sh,l_sh
252 J jk_basis,j_sh,k_sh,
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/simint/source/
H A Dnwcsim_hf2.F3 J kl_basis,k_sh,l_sh, argument
10 integer i_sh,j_sh,k_sh,l_sh local
37 call simint_create_multi_shellpair(1,smnt_sh(k_sh,kl_basis),
41 write(6,'(4i10)') i_sh,j_sh,k_sh,l_sh
76 subroutine nwcsim_hf2_3c(i_basis,i_sh,jk_basis,j_sh,k_sh, argument
83 integer i_sh,j_sh,k_sh ! [in] local
106 S smnt_sh(k_sh,jk_basis), ket_msh, smnt_screen_method)
166 J kl_basis,k_sh,l_sh, argument
173 integer i_sh,j_sh,k_sh,l_sh local
252 J jk_basis,j_sh,k_sh, argument
[all …]
/dports/science/libcint/libcint-5.1.0/src/
H A Dg2c2e.c25 const FINT k_sh = shls[1]; in CINTinit_int2c2e_EnvVars() local
28 envs->k_l = bas(ANG_OF, k_sh); in CINTinit_int2c2e_EnvVars()
31 envs->x_ctr[1] = bas(NCTR_OF, k_sh); in CINTinit_int2c2e_EnvVars()
41 envs->rk = env + atm(PTR_COORD, bas(ATOM_OF, k_sh)); in CINTinit_int2c2e_EnvVars()
112 const FINT k_sh = shls[1]; in CINTinit_int2c2e_gtg_EnvVars() local
115 envs->k_l = bas(ANG_OF, k_sh); in CINTinit_int2c2e_gtg_EnvVars()
118 envs->x_ctr[1] = bas(NCTR_OF, k_sh); in CINTinit_int2c2e_gtg_EnvVars()
128 envs->rk = env + atm(PTR_COORD, bas(ATOM_OF, k_sh)); in CINTinit_int2c2e_gtg_EnvVars()
H A Dg3c2e.c32 const FINT k_sh = shls[2]; in CINTinit_int3c2e_EnvVars() local
35 envs->k_l = bas(ANG_OF, k_sh); in CINTinit_int3c2e_EnvVars()
39 envs->x_ctr[2] = bas(NCTR_OF, k_sh); in CINTinit_int3c2e_EnvVars()
49 envs->rk = env + atm(PTR_COORD, bas(ATOM_OF, k_sh)); in CINTinit_int3c2e_EnvVars()
142 const FINT k_sh = shls[2]; in CINTinit_int3c2e_gtg_EnvVars() local
145 envs->k_l = bas(ANG_OF, k_sh); in CINTinit_int3c2e_gtg_EnvVars()
149 envs->x_ctr[2] = bas(NCTR_OF, k_sh); in CINTinit_int3c2e_gtg_EnvVars()
159 envs->rk = env + atm(PTR_COORD, bas(ATOM_OF, k_sh)); in CINTinit_int3c2e_gtg_EnvVars()
H A Dg2e_gtg.c30 const FINT k_sh = shls[2]; in CINTinit_int2e_gtg_EnvVars() local
34 envs->k_l = bas(ANG_OF, k_sh); in CINTinit_int2e_gtg_EnvVars()
38 envs->x_ctr[2] = bas(NCTR_OF, k_sh); in CINTinit_int2e_gtg_EnvVars()
48 envs->rk = env + atm(PTR_COORD, bas(ATOM_OF, k_sh)); in CINTinit_int2e_gtg_EnvVars()
73 assert(k_sh < SHLS_MAX); in CINTinit_int2e_gtg_EnvVars()
81 assert(bas(ATOM_OF,k_sh) >= 0); in CINTinit_int2e_gtg_EnvVars()
85 assert(bas(ATOM_OF,k_sh) < natm); in CINTinit_int2e_gtg_EnvVars()
H A Dcint2c2e.c64 FINT k_sh = shls[1]; in CINT2c2e_loop_nopt() local
68 FINT k_prim = bas(NPRIM_OF, k_sh); in CINT2c2e_loop_nopt()
70 double *ak = env + bas(PTR_EXP, k_sh); in CINT2c2e_loop_nopt()
72 double *ck = env + bas(PTR_COEFF, k_sh); in CINT2c2e_loop_nopt()
153 FINT k_sh = shls[1]; in CINT2c2e_loop() local
157 FINT k_prim = bas(NPRIM_OF, k_sh); in CINT2c2e_loop()
159 double *ak = env + bas(PTR_EXP, k_sh); in CINT2c2e_loop()
161 double *ck = env + bas(PTR_COEFF, k_sh); in CINT2c2e_loop()
H A Dcint3c1e.c67 FINT k_sh = shls[2]; in CINT3c1e_loop_nopt() local
73 FINT k_prim = bas(NPRIM_OF, k_sh); in CINT3c1e_loop_nopt()
79 double *ak = env + bas(PTR_EXP, k_sh); in CINT3c1e_loop_nopt()
82 double *ck = env + bas(PTR_COEFF, k_sh); in CINT3c1e_loop_nopt()
204 FINT k_sh = shls[2]; in CINT3c1e_nuc_loop_nopt() local
210 FINT k_prim = bas(NPRIM_OF, k_sh); in CINT3c1e_nuc_loop_nopt()
216 double *ak = env + bas(PTR_EXP, k_sh); in CINT3c1e_nuc_loop_nopt()
219 double *ck = env + bas(PTR_COEFF, k_sh); in CINT3c1e_nuc_loop_nopt()
H A Dg4c1e.c32 const FINT k_sh = shls[2]; in CINTinit_int4c1e_EnvVars() local
36 envs->k_l = bas(ANG_OF, k_sh); in CINTinit_int4c1e_EnvVars()
40 envs->x_ctr[2] = bas(NCTR_OF, k_sh); in CINTinit_int4c1e_EnvVars()
50 envs->rk = env + atm(PTR_COORD, bas(ATOM_OF, k_sh)); in CINTinit_int4c1e_EnvVars()
H A Dcint3c2e.c63 FINT k_sh = shls[2]; in CINT3c2e_loop_nopt() local
69 FINT k_prim = bas(NPRIM_OF, k_sh); in CINT3c2e_loop_nopt()
74 double *ak = env + bas(PTR_EXP, k_sh); in CINT3c2e_loop_nopt()
77 double *ck = env + bas(PTR_COEFF, k_sh); in CINT3c2e_loop_nopt()
209 FINT k_sh = shls[2]; \
215 FINT k_prim = bas(NPRIM_OF, k_sh); \
218 double *ak = env + bas(PTR_EXP, k_sh); \
221 double *ck = env + bas(PTR_COEFF, k_sh); \
H A Dcint2e.c65 FINT k_sh = shls[2]; in CINT2e_loop_nopt() local
73 FINT k_prim = bas(NPRIM_OF, k_sh); in CINT2e_loop_nopt()
81 double *ak = env + bas(PTR_EXP, k_sh); in CINT2e_loop_nopt()
85 double *ck = env + bas(PTR_COEFF, k_sh); in CINT2e_loop_nopt()
260 FINT k_sh = shls[2]; \
274 FINT k_prim = bas(NPRIM_OF, k_sh); \
278 double *ak = env + bas(PTR_EXP, k_sh); \
282 double *ck = env + bas(PTR_COEFF, k_sh); \
298 double *log_maxck = opt->log_max_coeff[k_sh]; \
319 FINT *non0ctrk = opt->non0ctr[k_sh]; \
[all …]
H A Dg2e_f12.c33 FINT k_sh = shls[2]; in CINTinit_int2e_yp_EnvVars() local
37 envs->k_l = bas(ANG_OF, k_sh); in CINTinit_int2e_yp_EnvVars()
41 envs->x_ctr[2] = bas(NCTR_OF, k_sh); in CINTinit_int2e_yp_EnvVars()
51 envs->rk = env + atm(PTR_COORD, bas(ATOM_OF, k_sh)); in CINTinit_int2e_yp_EnvVars()
H A Dcint4c1e.c49 FINT k_sh = shls[2]; in CINT4c1e_loop_nopt() local
57 FINT k_prim = bas(NPRIM_OF, k_sh); in CINT4c1e_loop_nopt()
65 double *ak = env + bas(PTR_EXP, k_sh); in CINT4c1e_loop_nopt()
69 double *ck = env + bas(PTR_COEFF, k_sh); in CINT4c1e_loop_nopt()
H A Dg3c1e.c25 const FINT k_sh = shls[2]; in CINTinit_int3c1e_EnvVars() local
28 envs->k_l = bas(ANG_OF, k_sh); in CINTinit_int3c1e_EnvVars()
32 envs->x_ctr[2] = bas(NCTR_OF, k_sh); in CINTinit_int3c1e_EnvVars()
42 envs->rk = env + atm(PTR_COORD, bas(ATOM_OF, k_sh)); in CINTinit_int3c1e_EnvVars()
H A Dg2e.c33 const FINT k_sh = shls[2]; in CINTinit_int2e_EnvVars() local
37 envs->k_l = bas(ANG_OF, k_sh); in CINTinit_int2e_EnvVars()
41 envs->x_ctr[2] = bas(NCTR_OF, k_sh); in CINTinit_int2e_EnvVars()
51 envs->rk = env + atm(PTR_COORD, bas(ATOM_OF, k_sh)); in CINTinit_int2e_EnvVars()
78 assert(k_sh < SHLS_MAX); in CINTinit_int2e_EnvVars()
86 assert(bas(ATOM_OF,k_sh) >= 0); in CINTinit_int2e_EnvVars()
90 assert(bas(ATOM_OF,k_sh) < natm); in CINTinit_int2e_EnvVars()
H A Dcart2sph.c5506 FINT k_sh = shls[2]; in c2s_sf_2e2() local
5514 FINT k_kp = bas(KAPPA_OF, k_sh); in c2s_sf_2e2()
5564 FINT k_sh = shls[2]; in c2s_sf_2e2i() local
5572 FINT k_kp = bas(KAPPA_OF, k_sh); in c2s_sf_2e2i()
5724 FINT k_sh = shls[2]; in c2s_si_2e2() local
5732 FINT k_kp = bas(KAPPA_OF, k_sh); in c2s_si_2e2()
5789 FINT k_sh = shls[2]; in c2s_si_2e2i() local
5797 FINT k_kp = bas(KAPPA_OF, k_sh); in c2s_si_2e2i()
/dports/science/chrono/chrono-7.0.1/data/cosimulation/
H A Dtest_cosim_hydraulics.mdl1055 k_sh "1.4"
1215 k_sh "1.4"
1269 k_sh "1.4"