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48 lines
1.4 KiB
Fortran
48 lines
1.4 KiB
Fortran
subroutine cisdtq_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(inout) :: energy
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converged = .False.
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call only_act_bitmask
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generators_type = "HF_SD"
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threshold_generators = 0.99d0
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touch threshold_generators
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touch generators_type
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selection_factor = 5
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touch selection_factor
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call run_stochastic_cipsi
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call change_orb_cisdtq(converged,iteration,energy,thr)
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end
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subroutine change_orb_cisdtq(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 :: extrap,extrap_old,pt2_max_begin
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extrap_old = energy
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extrap = extrapolated_energy(2,1)
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energy = extrap
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call write_time(6)
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call write_int(6,iteration,'CISDTQ-SCF iteration')
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call write_double(6,energy,'CISDTQ-SCF variational energy')
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call write_double(6,extrap,'CISDTQ-SCF extrapolated energy')
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call write_double(6,extrap - extrap_old,'Change in extrapolated energy')
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converged = dabs(extrap - extrap_old) < thr
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pt2_max = dabs(extrap - extrap_old) * 10.d0
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pt2_max = max(pt2_max,1.d-10)
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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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