diff options
Diffstat (limited to 'var/spack/repos/builtin/packages/nwchem/cosmo_dftprint.patch')
| -rwxr-xr-x | var/spack/repos/builtin/packages/nwchem/cosmo_dftprint.patch | 26 |
1 files changed, 26 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/nwchem/cosmo_dftprint.patch b/var/spack/repos/builtin/packages/nwchem/cosmo_dftprint.patch new file mode 100755 index 0000000000..81061a983a --- /dev/null +++ b/var/spack/repos/builtin/packages/nwchem/cosmo_dftprint.patch @@ -0,0 +1,26 @@ +Index: src/nwdft/scf_dft/dft_scf.F +=================================================================== +--- src/nwdft/scf_dft/dft_scf.F (revision 28116) ++++ src/nwdft/scf_dft/dft_scf.F (revision 28117) +@@ -1884,6 +1884,13 @@ + if (abs(Edisp).gt.0.0d0) then + write(LuOut,224)Edisp + endif ++ if (cosmo_on.and.cosmo_phase.eq.2) then ++ if (do_cosmo_smd) then ++ write(LuOut,225) ecosmo+gcds ++ else ++ write(LuOut,225) ecosmo ++ end if ++ endif + if (do_zora) write(luout,2221) ener_scal + write(luout,2222) rho_n + write(luout,2223) dft_time +@@ -2457,6 +2464,7 @@ + & ' Correlation energy =', f22.12/ + & ' Nuclear repulsion energy =', f22.12/) + 224 format(' Dispersion correction =', f22.12/) ++ 225 format(' COSMO energy =', f22.12/) + c + 2221 format(' Scaling correction =', f22.12/) + 2222 format(' Numeric. integr. density =', f22.12/) |