2019-06-24 16:42:16 +02:00
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program casscf
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2019-06-24 15:32:26 +02:00
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implicit none
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BEGIN_DOC
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! TODO : Put the documentation of the program here
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END_DOC
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no_vvvv_integrals = .True.
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SOFT_TOUCH no_vvvv_integrals
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call run
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end
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subroutine run
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implicit none
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2019-06-24 17:03:27 +02:00
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double precision :: energy_old, energy
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logical :: converged
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converged = .False.
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energy = 0.d0
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! do while (.not.converged)
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N_det = 1
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TOUCH N_det psi_det psi_coef
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call run_cipsi
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call driver_wdens
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call driver_optorb
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energy_old = energy
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energy = eone+etwo+ecore
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converged = dabs(energy - energy_old) < 1.d-10
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! enddo
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2019-06-24 16:42:16 +02:00
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2019-06-24 15:32:26 +02:00
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end
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