/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, 48 double precision coef_C(n_prim_C) ! [input] C dummy coeff 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_SSSSd.F | 19 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,ictrc, 60 double precision coef_C(NPC,NCC) ! [input] C coeffs 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, 64 double precision coef_C(NPC,NCC) !< [Input] C small coeffs 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 57 double precision coef_C(NPC,NCC) ! [input] C small coeffs 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, 73 double precision coef_C(NPC,NCC) !< [Input] C coeffs 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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H A D | rel_LLSS.F | 28 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C, 64 double precision coef_C(NPC,NCC) !< [Input] C small coeffs 204 scr(k+i) = zeta_C(i)*coef_C(i,j) 242 & Cxyz,zeta_C,coef_C,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, 57 double precision coef_C(NPC,NCC) ! [input] C small coeffs 198 scr(k+i) = zeta_C(i)*coef_C(i,j) 231 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C-1,ictrc, 260 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C-1,ictrc,
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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, 48 double precision coef_C(n_prim_C) ! [input] C dummy coeff 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_SSLLd.F | 17 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,ictrc, argument 57 double precision coef_C(NPC,NCC) ! [input] C small coeffs 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 60 double precision coef_C(NPC,NCC) ! [input] C coeffs 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 64 double precision coef_C(NPC,NCC) !< [Input] C small coeffs 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 73 double precision coef_C(NPC,NCC) !< [Input] C coeffs 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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H A D | rel_LLSSd.F | 17 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,ictrc, argument 57 double precision coef_C(NPC,NCC) ! [input] C small coeffs local 198 scr(k+i) = zeta_C(i)*coef_C(i,j) 231 & Cxyz,zeta_C,coef_C,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 64 double precision coef_C(NPC,NCC) !< [Input] C small coeffs local 204 scr(k+i) = zeta_C(i)*coef_C(i,j) 242 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C-1, 281 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C-1,
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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), 190 call ecp_matpr(coef_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), 190 call ecp_matpr(coef_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/py-scipy/scipy-1.7.1/scipy/special/_precompute/ |
H A D | wright_bessel.py | 193 class coef_C(sympy.Function): class 216 C0 = coef_C(0, xa, b) 227 expr = (coef_C(i, xa, b) / (C0/(1+xa)**i)).simplify()
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