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, 0 insertions, 26 deletions
diff --git a/var/spack/repos/builtin/packages/nwchem/cosmo_dftprint.patch b/var/spack/repos/builtin/packages/nwchem/cosmo_dftprint.patch deleted file mode 100755 index 81061a983a..0000000000 --- a/var/spack/repos/builtin/packages/nwchem/cosmo_dftprint.patch +++ /dev/null @@ -1,26 +0,0 @@ -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/) |