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Added a function to perform a single excitation on cfg and identify the type #143.

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v1j4y 2021-01-31 21:59:49 +01:00
parent 1a8dc02b5a
commit 210dfd3034
1 changed files with 2 additions and 2 deletions
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src/determinants/create_excitations.irp.f
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@ -191,8 +191,8 @@ subroutine do_single_excitation_cfg_with_type(key_in,key_out,i_hole,i_particle,e
! Returns the type of excitation in ex_type
! where the following convention is used
! 1 = (SOMO -> SOMO) 1 change in Nsomo
! 2 = (DOMO -> VMO) 1 change in Nsomo
! 3 = (SOMO -> VMO) 0 change in Nsomo
! 2 = (DOMO -> VMO) 1 change in Nsomo
! 3 = (SOMO -> VMO) 0 change in Nsomo
! 4 = (DOMO -> SOMO) 0 change in Nsomo
! If the excitation is possible, ok is True
END_DOC