2014-05-13 13:57:58 +02:00
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program cisd
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implicit none
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2014-05-25 01:18:41 +02:00
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integer :: i
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2014-05-17 14:20:55 +02:00
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2014-05-25 01:18:41 +02:00
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print *, 'HF = ', HF_energy
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print *, 'N_states = ', N_states
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2014-06-09 00:15:48 +02:00
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N_det = 1
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touch psi_det psi_coef N_det
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2014-05-13 13:57:58 +02:00
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call H_apply_cisd
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print *, 'N_det = ', N_det
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2014-05-25 01:18:41 +02:00
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do i = 1,N_states
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print *, 'energy = ',CI_energy(i)
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print *, 'E_corr = ',CI_electronic_energy(i) - ref_bitmask_energy
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2014-05-21 22:41:26 +02:00
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enddo
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2015-09-11 15:30:44 +02:00
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call ezfio_set_cisd_energy(CI_energy(1))
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2017-11-29 10:06:55 +01:00
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psi_coef = ci_eigenvectors
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SOFT_TOUCH psi_coef
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call save_wavefunction
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2014-05-13 13:57:58 +02:00
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end
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