50 lines
1.6 KiB
Fortran
50 lines
1.6 KiB
Fortran
BEGIN_PROVIDER [ character(64), davidson_criterion ]
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implicit none
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BEGIN_DOC
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! Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
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END_DOC
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davidson_criterion = 'residual'
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END_PROVIDER
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subroutine davidson_converged(energy,residual,wall,iterations,cpu,N_st,converged)
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implicit none
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BEGIN_DOC
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! True if the Davidson algorithm is converged
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END_DOC
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integer, intent(in) :: N_st, iterations
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logical, intent(out) :: converged
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double precision, intent(in) :: energy(N_st), residual(N_st)
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double precision, intent(in) :: wall, cpu
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double precision :: E(N_st), time
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double precision, allocatable, save :: energy_old(:)
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if (iterations < 2) then
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converged = .False.
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return
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endif
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if (.not.allocated(energy_old)) then
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allocate(energy_old(N_st))
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energy_old = 0.d0
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endif
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E = energy - energy_old
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energy_old = energy
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if (davidson_criterion == 'energy') then
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converged = dabs(maxval(E(1:N_st))) < threshold_davidson
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else if (davidson_criterion == 'residual') then
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converged = dabs(maxval(residual(1:N_st))) < threshold_davidson
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else if (davidson_criterion == 'both') then
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converged = dabs(maxval(residual(1:N_st))) + dabs(maxval(E(1:N_st)) ) &
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< threshold_davidson
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else if (davidson_criterion == 'wall_time') then
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call wall_time(time)
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converged = time - wall > threshold_davidson
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else if (davidson_criterion == 'cpu_time') then
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call cpu_time(time)
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converged = time - cpu > threshold_davidson
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else if (davidson_criterion == 'iterations') then
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converged = iterations >= int(threshold_davidson)
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endif
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end
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