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fcidump fix

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edoapra 2022-09-08 18:58:43 -07:00
parent b42778d10e
commit d9305f3e44
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1 changed files with 5 additions and 2 deletions
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7
src/moints/moints_full.F
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@ -311,7 +311,8 @@ c
$ nmixed)
if (nmixed .ne. 0) then
if (.not. ocontam) call errquit
$ ('moints: MOs are symmetry contaminated',0, INPUT_ERR)
$ ('moints: MOs are symmetry contaminated',nmixed,
I INPUT_ERR)
c If forced to ignore contamination must orthog and
c repeat projection to be sure
if (oprint) then
@ -355,9 +356,11 @@ c call fcidump_symm(iunit,isym,norb,orbsym)
end do
else
call ifill(nmo(1),0,int_mb(k_irs),1)
call fcidump_symm(moints_unit,
if (intfmt .eq. 'fcidump') then
call fcidump_symm(moints_unit,
c hi-lo+1,1,
c int_mb(k_irs+lo-1))
endif
end if
c
c Keep track of where the MOs will end up