Searched refs:vlr_out (Results 1 – 6 of 6) sorted by relevance
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/charge/ |
| H A D | pspw_cosmo.F | 207 subroutine pspw_cosmo_vions(n2ft3d,rcut,r_grid,vlr_out) argument
212 real*8 vlr_out(*) local
232 call dcopy(n2ft3d,0.0d0,0,vlr_out,1)
247 vlr_out(i) = vlr_out(i) + (q/r)*yerf
250 vlr_out(i) = vlr_out(i) + 2.0d0*q*c/sqrt_pi
255 if (np_j.gt.1) call D1dB_Vector_SumAll(n2ft3d,vlr_out)
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/charge/ |
| H A D | pspw_cosmo.F | 207 subroutine pspw_cosmo_vions(n2ft3d,rcut,r_grid,vlr_out) argument
212 real*8 vlr_out(*) local
232 call dcopy(n2ft3d,0.0d0,0,vlr_out,1)
247 vlr_out(i) = vlr_out(i) + (q/r)*yerf
250 vlr_out(i) = vlr_out(i) + 2.0d0*q*c/sqrt_pi
255 if (np_j.gt.1) call D1dB_Vector_SumAll(n2ft3d,vlr_out)
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/psp/ |
| H A D | psp.F | 1786 vlr_out(i) = vlr_out(i)
1831 vlr_out(i) = vlr_out(i) + lmbda*(q/r)*yerf
1873 vlr_out(i) = vlr_out(i) + lmbda*(q/r)*yerf
2134 vlr_out(i) = vlr_out(i)
2171 vlr_out(i) = vlr_out(i) + (q/r)*yerf
2204 vlr_out(i) = vlr_out(i) + (q/r)*yerf
2416 vlr_out(i) = vlr_out(i) + (q/r)*yerf
2449 vlr_out(i) = vlr_out(i) + (q/r)*yerf
2650 vlr_out(i) = vlr_out(i)
2695 vlr_out(i) = vlr_out(i) + lmbda*(q/r)*yerf
[all …]
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| H A D | paw.F | 982 subroutine v_lr_local_paw(r_grid,vlr_out) argument
985 real*8 vlr_out(*) local
1022 call dcopy(n2ft3d,0.0d0,0,vlr_out,1)
1049 vlr_out(i) = vlr_out(i) + (q/r)*yerf
1051 vlr_out(i) = vlr_out(i) + 2.0d0*q*c/sqrt_pi
1077 vlr_out(i) = vlr_out(i) + (q/r)*yerf
1080 vlr_out(i) = vlr_out(i) + 2.0d0*q*c/sqrt_pi
1088 if (np_j.gt.1) call D1dB_Vector_SumAll(n2ft3d_map,vlr_out)
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/psp/ |
| H A D | psp.F | 1783 vlr_out(i) = vlr_out(i)
1828 vlr_out(i) = vlr_out(i) + lmbda*(q/r)*yerf
1870 vlr_out(i) = vlr_out(i) + lmbda*(q/r)*yerf
2128 vlr_out(i) = vlr_out(i)
2165 vlr_out(i) = vlr_out(i) + (q/r)*yerf
2167 vlr_out(i) = vlr_out(i) + 2.0d0*q*c/sqrt_pi
2198 vlr_out(i) = vlr_out(i) + (q/r)*yerf
2201 vlr_out(i) = vlr_out(i) + 2.0d0*q*c/sqrt_pi
2410 vlr_out(i) = vlr_out(i) + (q/r)*yerf
2412 vlr_out(i) = vlr_out(i) + 2.0d0*q*c/sqrt_pi
[all …]
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| H A D | paw.F | 982 subroutine v_lr_local_paw(r_grid,vlr_out) argument
985 real*8 vlr_out(*) local
1022 call dcopy(n2ft3d,0.0d0,0,vlr_out,1)
1049 vlr_out(i) = vlr_out(i) + (q/r)*yerf
1051 vlr_out(i) = vlr_out(i) + 2.0d0*q*c/sqrt_pi
1077 vlr_out(i) = vlr_out(i) + (q/r)*yerf
1080 vlr_out(i) = vlr_out(i) + 2.0d0*q*c/sqrt_pi
1088 if (np_j.gt.1) call D1dB_Vector_SumAll(n2ft3d_map,vlr_out)
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