comp-chem/NWChem
1
0
Fork 0
mirror of https://github.com/nwchemgit/nwchem.git synced 2026-07-29 06:35:39 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions 1

hyperfine coupling: stop when wavefunction is closed-shell https://github.com/nwchemgit/nwchem/issues/788

Browse source
This commit is contained in:
edoapra 2023-05-30 12:11:10 -07:00
parent 8e650d45f4
commit 8ad1290437
No known key found for this signature in database
GPG key ID: 48E12DA1EDE9E1B0
1 changed files with 8 additions and 7 deletions
Download patch file Download diff file Expand all files Collapse all files

15
src/property/prp.F
View file

@ -175,6 +175,14 @@ c
c
c ----- atomic spin density -----
c
if(nospin.eq.0.and. (scftype.ne.'UHF')) then ! only perform for open-shell
if (ga_nodeid().eq.0) then
write(luout,7000)
7000 format(/,6x,'Indirect spin-spin coupling not calculated for RHF',
1 /,6x,'wave functions: needs UHF wave function')
endif
call errquit(' use ODFT input keyword ',0,0)
endif
if(nospin.eq.0.and. (scftype.eq.'UHF')) then ! only perform for open-shell
if (.not.do_zora) then
call hnd_spind(rtdb,basis,geom) ! non-relativistic
@ -186,13 +194,6 @@ c
endif
call hnd_hyperfine_ZORA(rtdb,basis,geom)
end if
else
if (ga_nodeid().eq.0) then
write(luout,7000)
7000 format(/,6x,'Indirect spin-spin coupling not calculated for RHF',
1 /,6x,'wave functions: needs UHF wave function')
endif
call errquit(' use ODFT input keyword ',0,0)
end if
c
c ----- electrostatic potential -----