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65 lines
1.6 KiB
Fortran
65 lines
1.6 KiB
Fortran
subroutine cisd_scf_iteration(converged,iteration,energy,thr)
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implicit none
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double precision, intent(in) :: thr
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logical, intent(out) :: converged
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integer, intent(inout) :: iteration
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double precision, intent(out) :: energy
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converged = .False.
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call only_act_bitmask
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call run_cisd
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call change_orb_cisd(converged,iteration,energy,thr)
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end
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subroutine change_orb_cisd(converged,iteration,energy,thr)
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implicit none
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double precision, intent(in) :: thr
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logical, intent(inout) :: converged
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integer, intent(inout) :: iteration
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double precision, intent(inout) :: energy
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double precision :: energy_old
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energy_old = energy
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energy = eone+etwo+ecore
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call write_time(6)
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call write_int(6,iteration,'CISD-SCF iteration')
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call write_double(6,energy,'CISD-SCF energy')
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call write_double(6,energy_improvement, 'Predicted energy improvement')
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converged = dabs(energy_improvement) < thr
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mo_coef = NewOrbs
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call save_mos
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call map_deinit(mo_integrals_map)
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FREE mo_integrals_map mo_two_e_integrals_in_map
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iteration += 1
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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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end
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