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fix for closed shell

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edoapra 2023-07-18 13:38:02 -07:00
parent 4daaa7d1cd
commit 2daeb9ab94
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GPG key ID: 48E12DA1EDE9E1B0
1 changed files with 4 additions and 2 deletions
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6
src/nwdft/zora/dft_zora_EPR.F
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@ -362,7 +362,8 @@ c & f15.8,',',f15.8,') nocc=(',
c & i4,',',i4,')')
c endif
c ---- calculate total occupation alpha and beta --- END
c if (noc(1) .ne. noc(2)) then
c if (noc(1) .ne. noc(2)) then
if(ipol.eq.2) then
if (ac_occ(1) .ne. ac_occ(2)) then
c coeffpol=4.0d0/(noc(1)-noc(2))
coeffpol=4.0d0/(ac_occ(1)-ac_occ(2))
@ -372,7 +373,8 @@ c coeffpol=4.0d0/(noc(1)-noc(2))
& 'noc=(',i3,',',i3,') ',
& '-> closed shell system not allowed!')
call errquit('get_dia12_par1_EPR error ',0,0)
endif
endif
endif
factor=(-0.25d0)*coeffpol*ppt
c if (ga_nodeid().eq.0)
c & write(*,*) 'coeffpol=',coeffpol