/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/rel/ |
H A D | rel_mpole.F | 17 & Cxyz,zeta_C,coef_C,n_prim_C,l_C, 47 double precision zeta_C(n_prim_C) ! [input] exponents of dummy shell C 112 & Cxyz,zeta_C,coef_C,n_prim_C,l_C, 174 & Cxyz,zeta_C,coef_C,n_prim_C,l_C, 188 & Cxyz,zeta_C,coef_C,n_prim_C,l_C, 203 & Cxyz,zeta_C,coef_C,n_prim_C,l_C, 217 & Cxyz,zeta_C,coef_C,n_prim_C,l_C,
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H A D | rel_2e4cd_sf.F | 16 & Cxyz,zeta_C,coefL_C,coefS_C,n_prim_C,n_cont_C,l_C,i_cent_C, 56 double precision zeta_C(n_prim_C) ! [input] exponents of shell C 103 & Cxyz,zeta_C,coefL_C,n_prim_C,n_cont_C,l_C,i_cent_C, 118 & Cxyz,zeta_C,coefS_C,n_prim_C,n_cont_C,l_C,i_cent_C, 142 & Cxyz,zeta_C,coefL_C,n_prim_C,n_cont_C,l_C,i_cent_C, 164 & Cxyz,zeta_C,coefS_C,n_prim_C,n_cont_C,l_C,i_cent_C,
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H A D | rel_2e4c_sf.F | 16 & Cxyz,zeta_C,coefL_C,coefS_C,n_prim_C,n_cont_C,l_C,ictr_C, 56 double precision zeta_C(n_prim_C) ! [input] exponents of shell C 123 & Cxyz,zeta_C,coefL_C,n_prim_C,n_cont_C,l_C, 144 & Cxyz,zeta_C,coefS_C,n_prim_C,n_cont_C,l_C, 170 & Cxyz,zeta_C,coefL_C,n_prim_C,n_cont_C,l_C, 194 & Cxyz,zeta_C,coefS_C,n_prim_C,n_cont_C,l_C,
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H A D | rel_LLSS.F | 28 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C, 63 double precision zeta_C(NPC) !< [Input] exponents of shell C 204 scr(k+i) = zeta_C(i)*coef_C(i,j) 223 & Cxyz,zeta_C,scr(i_xcc),NPC,NCC,l_C+1, 242 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C-1, 262 & Cxyz,zeta_C,scr(i_xcc),NPC,NCC,l_C+1, 281 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C-1,
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H A D | rel_LLSSd.F | 17 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,ictrc, 56 double precision zeta_C(NPC) ! [input] exponents of shell C 198 scr(k+i) = zeta_C(i)*coef_C(i,j) 217 & Cxyz,zeta_C,scr(i_xcc),NPC,NCC,l_C+1,ictrc, 231 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C-1,ictrc, 246 & Cxyz,zeta_C,scr(i_xcc),NPC,NCC,l_C+1,ictrc, 260 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C-1,ictrc,
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H A D | rel_SSSSd.F | 19 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,ictrc, 59 double precision zeta_C(NPC) ! [input] exponents of shell C 216 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,ictrc, 229 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,ictrc, 243 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,ictrc, 256 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,ictrc,
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H A D | rel_SSLL.F | 28 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C, 63 double precision zeta_C(NPC) !< [Input] exponents of shell C 221 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C, 239 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C, 258 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C, 276 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,
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H A D | rel_SSLLd.F | 17 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,ictrc, argument 56 double precision zeta_C(NPC) ! [input] exponents of shell C local 216 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,ictrc, 230 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,ictrc, 245 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,ictrc, 259 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,ictrc,
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H A D | rel_SSSS.F | 36 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C, 72 double precision zeta_C(NPC) !< [Input] exponents of shell C 230 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C, 244 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C, 259 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C, 273 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/rel/ |
H A D | rel_mpole.F | 17 & Cxyz,zeta_C,coef_C,n_prim_C,l_C, 47 double precision zeta_C(n_prim_C) ! [input] exponents of dummy shell C 112 & Cxyz,zeta_C,coef_C,n_prim_C,l_C, 174 & Cxyz,zeta_C,coef_C,n_prim_C,l_C, 188 & Cxyz,zeta_C,coef_C,n_prim_C,l_C, 203 & Cxyz,zeta_C,coef_C,n_prim_C,l_C, 217 & Cxyz,zeta_C,coef_C,n_prim_C,l_C,
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H A D | rel_2e4cd_sf.F | 16 & Cxyz,zeta_C,coefL_C,coefS_C,n_prim_C,n_cont_C,l_C,i_cent_C, argument 56 double precision zeta_C(n_prim_C) ! [input] exponents of shell C local 103 & Cxyz,zeta_C,coefL_C,n_prim_C,n_cont_C,l_C,i_cent_C, 118 & Cxyz,zeta_C,coefS_C,n_prim_C,n_cont_C,l_C,i_cent_C, 142 & Cxyz,zeta_C,coefL_C,n_prim_C,n_cont_C,l_C,i_cent_C, 164 & Cxyz,zeta_C,coefS_C,n_prim_C,n_cont_C,l_C,i_cent_C,
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H A D | rel_2e4c_sf.F | 16 & Cxyz,zeta_C,coefL_C,coefS_C,n_prim_C,n_cont_C,l_C,ictr_C, argument 56 double precision zeta_C(n_prim_C) ! [input] exponents of shell C local 123 & Cxyz,zeta_C,coefL_C,n_prim_C,n_cont_C,l_C, 144 & Cxyz,zeta_C,coefS_C,n_prim_C,n_cont_C,l_C, 170 & Cxyz,zeta_C,coefL_C,n_prim_C,n_cont_C,l_C, 194 & Cxyz,zeta_C,coefS_C,n_prim_C,n_cont_C,l_C,
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H A D | rel_LLSSd.F | 17 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,ictrc, argument 56 double precision zeta_C(NPC) ! [input] exponents of shell C local 198 scr(k+i) = zeta_C(i)*coef_C(i,j) 217 & Cxyz,zeta_C,scr(i_xcc),NPC,NCC,l_C+1,ictrc, 231 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C-1,ictrc, 246 & Cxyz,zeta_C,scr(i_xcc),NPC,NCC,l_C+1,ictrc, 260 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C-1,ictrc,
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H A D | rel_LLSS.F | 28 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C, argument 63 double precision zeta_C(NPC) !< [Input] exponents of shell C local 204 scr(k+i) = zeta_C(i)*coef_C(i,j) 223 & Cxyz,zeta_C,scr(i_xcc),NPC,NCC,l_C+1, 242 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C-1, 262 & Cxyz,zeta_C,scr(i_xcc),NPC,NCC,l_C+1, 281 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C-1,
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H A D | rel_SSLLd.F | 17 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,ictrc, argument 56 double precision zeta_C(NPC) ! [input] exponents of shell C local 216 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,ictrc, 230 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,ictrc, 245 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,ictrc, 259 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,ictrc,
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H A D | rel_SSSSd.F | 19 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,ictrc, argument 59 double precision zeta_C(NPC) ! [input] exponents of shell C local 216 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,ictrc, 229 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,ictrc, 243 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,ictrc, 256 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,ictrc,
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H A D | rel_SSLL.F | 28 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C, argument 63 double precision zeta_C(NPC) !< [Input] exponents of shell C local 221 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C, 239 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C, 258 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C, 276 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,
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H A D | rel_SSSS.F | 36 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C, argument 72 double precision zeta_C(NPC) !< [Input] exponents of shell C local 230 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C, 244 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C, 259 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C, 273 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/ecp/ |
H A D | ecp_hessian.F | 7 & xyz_C,zeta_C,coef_C,n_prim_C,n_colc_C, 322 & zeta_C(i_zeta),coef_C(i_coef),0,4, 372 & zeta_C(i_zeta),coef_C(i_coef),0,4, 433 & zeta_C(i_zeta),coef_C(i_coef),0,4, 533 & zeta_C(i_zeta),coef_C(i_coef),0,4, 583 & zeta_C(i_zeta),coef_C(i_coef),0,4, 644 & zeta_C(i_zeta),coef_C(i_coef),0,4, 719 & zeta_C(i_zeta),coef_C(i_coef),0,4, 747 & zeta_C(i_zeta),coef_C(i_coef),0,4, 787 & zeta_C(i_zeta),coef_C(i_coef),0,4, [all …]
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H A D | ecp_gradient.F | 7 & xyz_C,zeta_C,coef_C,n_prim_C,n_colc_C, 98 & xyz_C(3,n_C),zeta_C(n_zeta_C),coef_C(n_zeta_C), 259 & zeta_C,coef_C,0,4,tol,0,scr(i_scr),memscr, 271 & zeta_C(i_zeta),coef_C(i_coef),0,4, 284 & zeta_C,coef_C,0,4,tol,sphcart,scr(i_scr),memscr, 314 & zeta_C,coef_C,0,4,tol,0,scr(i_scr),memscr, 326 & zeta_C(i_zeta),coef_C(i_coef),0,4, 395 & zeta_C,coef_C,0,4,tol,0,scr(i_scr),memscr, 407 & zeta_C(i_zeta),coef_C(i_coef),0,4, 450 & zeta_C,coef_C,0,4,tol,0,scr(i_scr),memscr, [all …]
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H A D | ecp_integral.F | 27 & xyz_C,zeta_C,coef_C,n_prim_C,n_colc_C, 116 & xyz_C(3,n_C),zeta_C(n_zeta_C),coef_C(n_zeta_C), 188 call ecp_matpr(zeta_C,1,n_zeta_C,1,1,1,n_zeta_C,1,1, 266 & zeta_C,coef_C,0,4,tol,sphcart, 295 & zeta_C,coef_C,0,4,tol,sphcart,scr(i_scr),memscr, 324 & zeta_C,coef_C,0,4,tol,sphcart,scr(i_scr),memscr, 339 & zeta_C(i_zeta),coef_C(i_coef),0,4, 353 & zeta_C,coef_C,0,4,tol,sphcart,scr(i_scr),memscr,
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/ecp/ |
H A D | ecp_hessian.F | 7 & xyz_C,zeta_C,coef_C,n_prim_C,n_colc_C, 322 & zeta_C(i_zeta),coef_C(i_coef),0,4, 372 & zeta_C(i_zeta),coef_C(i_coef),0,4, 433 & zeta_C(i_zeta),coef_C(i_coef),0,4, 533 & zeta_C(i_zeta),coef_C(i_coef),0,4, 583 & zeta_C(i_zeta),coef_C(i_coef),0,4, 644 & zeta_C(i_zeta),coef_C(i_coef),0,4, 719 & zeta_C(i_zeta),coef_C(i_coef),0,4, 747 & zeta_C(i_zeta),coef_C(i_coef),0,4, 787 & zeta_C(i_zeta),coef_C(i_coef),0,4, [all …]
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H A D | ecp_gradient.F | 7 & xyz_C,zeta_C,coef_C,n_prim_C,n_colc_C, 98 & xyz_C(3,n_C),zeta_C(n_zeta_C),coef_C(n_zeta_C), 259 & zeta_C,coef_C,0,4,tol,0,scr(i_scr),memscr, 271 & zeta_C(i_zeta),coef_C(i_coef),0,4, 284 & zeta_C,coef_C,0,4,tol,sphcart,scr(i_scr),memscr, 314 & zeta_C,coef_C,0,4,tol,0,scr(i_scr),memscr, 326 & zeta_C(i_zeta),coef_C(i_coef),0,4, 395 & zeta_C,coef_C,0,4,tol,0,scr(i_scr),memscr, 407 & zeta_C(i_zeta),coef_C(i_coef),0,4, 450 & zeta_C,coef_C,0,4,tol,0,scr(i_scr),memscr, [all …]
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H A D | ecp_integral.F | 27 & xyz_C,zeta_C,coef_C,n_prim_C,n_colc_C, 116 & xyz_C(3,n_C),zeta_C(n_zeta_C),coef_C(n_zeta_C), 188 call ecp_matpr(zeta_C,1,n_zeta_C,1,1,1,n_zeta_C,1,1, 266 & zeta_C,coef_C,0,4,tol,sphcart, 295 & zeta_C,coef_C,0,4,tol,sphcart,scr(i_scr),memscr, 324 & zeta_C,coef_C,0,4,tol,sphcart,scr(i_scr),memscr, 339 & zeta_C(i_zeta),coef_C(i_coef),0,4, 353 & zeta_C,coef_C,0,4,tol,sphcart,scr(i_scr),memscr,
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | libint_wrapper.F | 155 …SUBROUTINE cp_libint_set_params_eri_deriv(libint, A, B, C, D, P, Q, W, zeta_A, zeta_B, zeta_C, zet… argument 159 …REAL(KIND=dp), INTENT(IN) :: zeta_A, zeta_B, zeta_C, zeta_D, ZetaInv, EtaInv, ZetapE… local 239 MARK_USED(zeta_C)
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