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43 lines
904 B
Fortran
43 lines
904 B
Fortran
subroutine only_act_bitmask
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implicit none
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integer :: i,j,k
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do k = 1, N_generators_bitmask
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do j = 1, 6
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do i = 1, N_int
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generators_bitmask(i,1,j,k) = act_bitmask(i,1)
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generators_bitmask(i,2,j,k) = act_bitmask(i,2)
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enddo
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enddo
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enddo
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touch generators_bitmask
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end
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subroutine run_cisd
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implicit none
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integer :: i
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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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print *, 'N_det = ', N_det
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print*,'******************************'
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print *, 'Energies of the states:'
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do i = 1,N_states
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print *, i, CI_energy(i)
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enddo
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if (N_states > 1) then
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print*,'******************************'
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print*,'Excitation energies '
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do i = 2, N_states
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print*, i ,CI_energy(i) - CI_energy(1)
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enddo
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endif
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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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call ezfio_set_cisd_energy(CI_energy)
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end
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