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external/qp2-dependencies
vendored
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external/qp2-dependencies
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Subproject commit 90ee61f5041c7c94a0c605625a264860292813a0
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Subproject commit 242151e03d1d6bf042387226431d82d35845686a
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@ -858,7 +858,6 @@ subroutine calculate_preconditioner_cfg(diag_energies)
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real*8, external :: mo_two_e_integral
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real*8, external :: mo_two_e_integral
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real*8 :: hpp
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real*8 :: hpp
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real*8 :: meCC
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real*8 :: meCC
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real*8 :: ecore
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real*8 :: core_act_contrib
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real*8 :: core_act_contrib
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!PROVIDE h_core_ri
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!PROVIDE h_core_ri
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@ -869,7 +868,6 @@ subroutine calculate_preconditioner_cfg(diag_energies)
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!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
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!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
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! calculate core energy
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! calculate core energy
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!call get_core_energy(ecore)
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diag_energies = core_energy - nuclear_repulsion
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diag_energies = core_energy - nuclear_repulsion
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! calculate the core energy
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! calculate the core energy
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