/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/simint/source/ |
H A D | nwcsim_hf2.F | 3 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, [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/simint/source/ |
H A D | nwcsim_hf2.F | 3 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 …]
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/dports/science/libcint/libcint-5.1.0/src/ |
H A D | g2c2e.c | 25 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()
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H A D | g3c2e.c | 32 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()
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H A D | g2e_gtg.c | 30 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()
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H A D | cint2c2e.c | 64 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()
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H A D | cint3c1e.c | 67 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()
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H A D | g4c1e.c | 32 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()
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H A D | cint3c2e.c | 63 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); \
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H A D | cint2e.c | 65 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 …]
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H A D | g2e_f12.c | 33 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()
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H A D | cint4c1e.c | 49 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()
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H A D | g3c1e.c | 25 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()
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H A D | g2e.c | 33 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()
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H A D | cart2sph.c | 5506 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()
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/dports/science/chrono/chrono-7.0.1/data/cosimulation/ |
H A D | test_cosim_hydraulics.mdl | 1055 k_sh "1.4" 1215 k_sh "1.4" 1269 k_sh "1.4"
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