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This commit is contained in:
Anthony Scemama 2022-12-07 09:53:48 +01:00
parent f274641c2a
commit 3839f05ba0
2 changed files with 1 additions and 3 deletions
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2
external/qp2-dependencies vendored

@ -1 +1 @@
Subproject commit 90ee61f5041c7c94a0c605625a264860292813a0 Subproject commit 242151e03d1d6bf042387226431d82d35845686a

2
src/csf/sigma_vector.irp.f
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@ -858,7 +858,6 @@ subroutine calculate_preconditioner_cfg(diag_energies)
real*8, external :: mo_two_e_integral real*8, external :: mo_two_e_integral
real*8 :: hpp real*8 :: hpp
real*8 :: meCC real*8 :: meCC
real*8 :: ecore
real*8 :: core_act_contrib real*8 :: core_act_contrib
!PROVIDE h_core_ri !PROVIDE h_core_ri
@ -869,7 +868,6 @@ subroutine calculate_preconditioner_cfg(diag_energies)
!print *,"Core energy=",core_energy," nucler rep=",nuclear_repulsion, " n_core_orb=",n_core_orb," n_act_orb=",n_act_orb," mo_num=",mo_num !print *,"Core energy=",core_energy," nucler rep=",nuclear_repulsion, " n_core_orb=",n_core_orb," n_act_orb=",n_act_orb," mo_num=",mo_num
! calculate core energy ! calculate core energy
!call get_core_energy(ecore)
diag_energies = core_energy - nuclear_repulsion diag_energies = core_energy - nuclear_repulsion
! calculate the core energy ! calculate the core energy