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Merge pull request #15 from TApplencourt/master

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Basis + Format mo_classif
This commit is contained in:
Anthony Scemama 2014-10-23 22:51:20 +02:00
commit 9b83d42ba7
2 changed files with 2 additions and 2 deletions
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2
data/basis/cc-pvdz
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@ -318,7 +318,7 @@ P 1
D 1
1 0.0973000 1.0000000
Mg
Mn
S 11
1 47390.0000000 0.346023D-03
2 7108.0000000 0.268077D-02

2
src/Dets/save_for_qmcchem.irp.f
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@ -35,7 +35,7 @@ subroutine save_dets_qmcchem
call write_int(output_dets,N_det,'Determinants saved for QMC')
deallocate(occ)
open(unit=31,file=trim(ezfio_filename)//'/mo_basis/mo_classif')
write(31,*) 1
write(31,'(I1)') 1
write(31,*) mo_tot_num
do i=1,mo_tot_num
write(31,'(A)') 'a'