mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-25 05:51:46 +02:00
Merge pull request #15 from TApplencourt/master
Basis + Format mo_classif
This commit is contained in:
commit
9b83d42ba7
@ -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
|
||||
|
@ -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'
|
||||
|
Loading…
Reference in New Issue
Block a user