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Revert CISD guess
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@ -47,36 +47,35 @@ program cisd
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PROVIDE N_states
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PROVIDE N_states
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read_wf = .False.
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read_wf = .False.
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SOFT_TOUCH read_wf
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SOFT_TOUCH read_wf
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!
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integer :: i,k
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! integer :: i,k
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!
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if(pseudo_sym)then
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! if(pseudo_sym)then
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call H_apply_cisd_sym
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! call H_apply_cisd_sym
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else
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! else
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call H_apply_cisd
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! call H_apply_cisd
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endif
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! endif
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double precision :: r1, r2
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! double precision :: r1, r2
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double precision, allocatable :: U_csf(:,:)
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! double precision, allocatable :: U_csf(:,:)
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!
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allocate(U_csf(N_csf,N_states))
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! allocate(U_csf(N_csf,N_states))
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U_csf = 0.d0
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! U_csf = 0.d0
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U_csf(1,1) = 1.d0
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! do k=1,N_states
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do k=2,N_states
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! do i=1,N_csf
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do i=1,N_csf
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! call random_number(r1)
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call random_number(r1)
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! call random_number(r2)
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call random_number(r2)
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! r1 = dsqrt(-2.d0*dlog(r1))
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r1 = dsqrt(-2.d0*dlog(r1))
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! r2 = dacos(-1.d0)*2.d0*r2
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r2 = dacos(-1.d0)*2.d0*r2
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! U_csf(i,k) = r1*dcos(r2)
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U_csf(i,k) = r1*dcos(r2)
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! enddo
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enddo
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! U_csf(k,k) = U_csf(k,k) +10000.d0
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U_csf(k,k) = U_csf(k,k) +100.d0
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! enddo
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enddo
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! do k=1,N_states
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do k=1,N_states
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! call normalize(U_csf(1,k),N_csf)
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call normalize(U_csf(1,k),N_csf)
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! enddo
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enddo
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! call convertWFfromCSFtoDET(N_states,U_csf(1,1),psi_coef(1,1))
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call convertWFfromCSFtoDET(N_states,U_csf(1,1),psi_coef(1,1))
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! deallocate(U_csf)
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deallocate(U_csf)
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! SOFT_TOUCH psi_coef
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SOFT_TOUCH psi_coef
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call run
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call run
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end
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end
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@ -87,7 +86,13 @@ subroutine run
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double precision :: cisdq(N_states), delta_e
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double precision :: cisdq(N_states), delta_e
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double precision,external :: diag_h_mat_elem
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double precision,external :: diag_h_mat_elem
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if(pseudo_sym)then
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call H_apply_cisd_sym
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else
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call H_apply_cisd
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endif
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psi_coef = ci_eigenvectors
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psi_coef = ci_eigenvectors
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SOFT_TOUCH psi_coef
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call save_wavefunction_truncated(save_threshold)
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call save_wavefunction_truncated(save_threshold)
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call ezfio_set_cisd_energy(CI_energy)
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call ezfio_set_cisd_energy(CI_energy)
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