/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwxc/nwad/unit_tests/ |
H A D | GNUmakefile | 417 …_m3: nwad3.mod submaxima_erfc3.o test_erfc_m3.o errquit.o util_erf.o util_intrsc2008.o util_erf.o … 543 test_lt: nwad3.mod test_lt.o errquit.o util_intrsc2008.o util_erf.o inp_strlen.o 544 $(FC) test_lt.o nwad.o errquit.o util_intrsc2008.o util_erf.o inp_strlen.o -o test_lt 546 test_le: nwad3.mod test_le.o errquit.o util_intrsc2008.o util_erf.o inp_strlen.o 547 $(FC) test_le.o nwad.o errquit.o util_intrsc2008.o util_erf.o inp_strlen.o -o test_le 549 test_gt: nwad3.mod test_gt.o errquit.o util_intrsc2008.o util_erf.o inp_strlen.o 550 $(FC) test_gt.o nwad.o errquit.o util_intrsc2008.o util_erf.o inp_strlen.o -o test_gt 552 test_ge: nwad3.mod test_ge.o errquit.o util_intrsc2008.o util_erf.o inp_strlen.o 553 $(FC) test_ge.o nwad.o errquit.o util_intrsc2008.o util_erf.o inp_strlen.o -o test_ge 558 util_erf.o: ../../../util/util_erf.F [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwxc/nwad/unit_tests/ |
H A D | GNUmakefile | 417 …_m3: nwad3.mod submaxima_erfc3.o test_erfc_m3.o errquit.o util_erf.o util_intrsc2008.o util_erf.o … 543 test_lt: nwad3.mod test_lt.o errquit.o util_intrsc2008.o util_erf.o inp_strlen.o 544 $(FC) test_lt.o nwad.o errquit.o util_intrsc2008.o util_erf.o inp_strlen.o -o test_lt 546 test_le: nwad3.mod test_le.o errquit.o util_intrsc2008.o util_erf.o inp_strlen.o 547 $(FC) test_le.o nwad.o errquit.o util_intrsc2008.o util_erf.o inp_strlen.o -o test_le 549 test_gt: nwad3.mod test_gt.o errquit.o util_intrsc2008.o util_erf.o inp_strlen.o 550 $(FC) test_gt.o nwad.o errquit.o util_intrsc2008.o util_erf.o inp_strlen.o -o test_gt 552 test_ge: nwad3.mod test_ge.o errquit.o util_intrsc2008.o util_erf.o inp_strlen.o 553 $(FC) test_ge.o nwad.o errquit.o util_intrsc2008.o util_erf.o inp_strlen.o -o test_ge 558 util_erf.o: ../../../util/util_erf.F [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/water_pseudopotential/ |
H A D | BLCJ_LR.F | 88 real*8 util_erf 89 external util_erf 130 Vwpsp(k) = Vwpsp(k) - q(ii)*util_erf(d/Rcoul)/d 145 Vwpsp(k) = Vwpsp(k) - 0.5d0*alpha*util_erf(xx/rx)/xx 175 real*8 util_erf 176 external util_erf 241 > + util_erf(xx/rx))/(xx**2) 251 > + util_erf(d1/Rcoul))/(d1**3) 258 > + util_erf(d2/Rcoul))/(d2**3) 265 > + util_erf(d3/Rcoul))/(d3**3)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/water_pseudopotential/ |
H A D | BLCJ_LR.F | 88 real*8 util_erf 89 external util_erf 130 Vwpsp(k) = Vwpsp(k) - q(ii)*util_erf(d/Rcoul)/d 145 Vwpsp(k) = Vwpsp(k) - 0.5d0*alpha*util_erf(xx/rx)/xx 175 real*8 util_erf 176 external util_erf 241 > + util_erf(xx/rx))/(xx**2) 251 > + util_erf(d1/Rcoul))/(d1**3) 258 > + util_erf(d2/Rcoul))/(d2**3) 265 > + util_erf(d3/Rcoul))/(d3**3)
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/qmmm/model_charge/ |
H A D | model_charge.F | 76 real*8 pspw_qmmm_rion,util_erf 78 external pspw_qmmm_rion,util_erf 104 Vqm(k) = Vqm(k) - epsilon*q1*util_erf(r/s_sigma)/r 137 real*8 pspw_qmmm_rion,util_erf 139 external pspw_qmmm_rion,util_erf 176 verf = util_erf(yerf)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/qmmm/model_charge/ |
H A D | model_charge.F | 76 real*8 pspw_qmmm_rion,util_erf 78 external pspw_qmmm_rion,util_erf 104 Vqm(k) = Vqm(k) - epsilon*q1*util_erf(r/s_sigma)/r 137 real*8 pspw_qmmm_rion,util_erf 139 external pspw_qmmm_rion,util_erf 176 verf = util_erf(yerf)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/dimqm/ |
H A D | t2.F | 31 double precision util_erf 32 external util_erf 46 temp1 = util_erf(dist * invRpp) - TWOINVSQRTPI 99 double precision util_erf 100 external util_erf 117 temp1 = util_erf(dist * invRpp) - TWOINVSQRTPI
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H A D | dim_eval_fnl.F | 32 double precision util_erf 79 screen = util_erf(scrnFactor * dist)
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/dimqm/ |
H A D | t2.F | 31 double precision util_erf 32 external util_erf 46 temp1 = util_erf(dist * invRpp) - TWOINVSQRTPI 99 double precision util_erf 100 external util_erf 117 temp1 = util_erf(dist * invRpp) - TWOINVSQRTPI
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H A D | dim_eval_fnl.F | 32 double precision util_erf 79 screen = util_erf(scrnFactor * dist)
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/exchange-correlation/ |
H A D | bnl2007_x.F | 86 double precision util_erf local 87 external util_erf 103 THqBNL=1.0d0-q*2.0d0/3.0d0*(TwoSqrtPi*util_erf(OneOverQ)-q+ 120 double precision util_erf local 121 external util_erf 133 $ -1.0d0)+(3.0d0-2.0d0*q2))-dsqrt(Pi)*util_erf(OneOverQ))
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/exchange-correlation/ |
H A D | bnl2007_x.F | 86 double precision util_erf 87 external util_erf 103 THqBNL=1.0d0-q*2.0d0/3.0d0*(TwoSqrtPi*util_erf(OneOverQ)-q+ 120 double precision util_erf 121 external util_erf 133 $ -1.0d0)+(3.0d0-2.0d0*q2))-dsqrt(Pi)*util_erf(OneOverQ))
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/util/ |
H A D | util_erf.F | 4 double precision x,util_erf,derf 5 external util_erf 6 derf=util_erf(x) 28 real*8 function util_erf(x) 42 util_erf = f 46 util_erf=derf(x)
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/qmmm/switching_charge/ |
H A D | switching_charge.F | 228 real*8 pspw_qmmm_rion,util_erf,lattice_omega 230 external pspw_qmmm_rion,util_erf,lattice_omega 266 verf = util_erf(yerf) 313 real*8 pspw_qmmm_rion,util_erf 315 external pspw_qmmm_rion,util_erf 335 Vmm(k) = Vmm(k) - q1*util_erf(c*r)/r
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/qmmm/switching_charge/ |
H A D | switching_charge.F | 228 real*8 pspw_qmmm_rion,util_erf,lattice_omega 230 external pspw_qmmm_rion,util_erf,lattice_omega 266 verf = util_erf(yerf) 313 real*8 pspw_qmmm_rion,util_erf 315 external pspw_qmmm_rion,util_erf 335 Vmm(k) = Vmm(k) - q1*util_erf(c*r)/r
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/util/ |
H A D | util_erf.F | 4 double precision x,util_erf,derf 5 external util_erf 6 derf=util_erf(x) 28 real*8 function util_erf(x) 41 util_erf = f
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/qmmm/model_potential/ |
H A D | model_potential.F | 251 real*8 pspw_qmmm_rion,pspw_Q_zv_MM,util_erf 253 external pspw_qmmm_rion,pspw_Q_zv_MM,util_erf 290 Vqm(k) = Vqm(k) - q*util_erf(d/rcut)/d 341 real*8 pspw_qmmm_rion,pspw_Q_zv_MM,util_erf 343 external pspw_qmmm_rion,pspw_Q_zv_MM,util_erf 389 > + util_erf((d/rcut)))
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/charge/ |
H A D | pspw_cosmo.F | 224 real*8 ion_rion,psp_zv,util_erf local 226 external ion_rion,psp_zv,util_erf 246 yerf = util_erf(xerf) 282 real*8 util_erf local 283 external util_erf 296 fcut(i) = util_erf(dbl_mb(tmp(1)+i-1)/rcut)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/charge/ |
H A D | pspw_cosmo.F | 224 real*8 ion_rion,psp_zv,util_erf 226 external ion_rion,psp_zv,util_erf 246 yerf = util_erf(xerf) 282 real*8 util_erf 283 external util_erf 296 fcut(i) = util_erf(dbl_mb(tmp(1)+i-1)/rcut)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/qmmm/model_potential/ |
H A D | model_potential.F | 251 real*8 pspw_qmmm_rion,pspw_Q_zv_MM,util_erf 253 external pspw_qmmm_rion,pspw_Q_zv_MM,util_erf 290 Vqm(k) = Vqm(k) - q*util_erf(d/rcut)/d 341 real*8 pspw_qmmm_rion,pspw_Q_zv_MM,util_erf 343 external pspw_qmmm_rion,pspw_Q_zv_MM,util_erf 389 > + util_erf((d/rcut)))
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/zora/ |
H A D | gridNuclearPotential.F | 88 double precision util_erf 89 external get_zetanuc_arr,util_erf 105 * util_erf(rtemp) ! Evaluate erf(sqrt(zetanuc)r_L)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/zora/ |
H A D | gridNuclearPotential.F | 88 double precision util_erf 89 external get_zetanuc_arr,util_erf 105 * util_erf(rtemp) ! Evaluate erf(sqrt(zetanuc)r_L)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/rel/ |
H A D | calc_modelpotential.F | 42 double precision util_erf 43 external util_erf
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/rel/ |
H A D | calc_modelpotential.F | 42 double precision util_erf 43 external util_erf
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/kbpp/ |
H A D | integrate_kbppv3_ray.f | 59 double precision dsum,simp,util_erf local 60 external dsum,simp,util_erf 168 yerf = util_erf(xerf) 223 yerf = util_erf(xerf)
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