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Anthony Scemama 2020-02-27 10:16:27 +01:00
parent eac877dd44
commit 4741f2f544
1 changed files with 81 additions and 79 deletions
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src/cipsi/selection.irp.f
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@ -783,6 +783,8 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
norm(istate) = norm(istate) + coef * coef norm(istate) = norm(istate) + coef * coef
!!!DEBUG !!!DEBUG
! pt2(istate) = pt2(istate) - e_pert + alpha_h_psi**2/delta_E
!
! integer :: k ! integer :: k
! double precision :: alpha_h_psi_2,hij ! double precision :: alpha_h_psi_2,hij
! alpha_h_psi_2 = 0.d0 ! alpha_h_psi_2 = 0.d0