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pt2_stoch

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This commit is contained in:
Anthony Scemama 2017-04-12 15:08:41 +02:00
parent d89cbacca5
commit 174144f357
2 changed files with 2 additions and 4 deletions
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2
plugins/Full_CI_ZMQ/pt2_stoch.irp.f
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@ -23,7 +23,7 @@ subroutine run
threshold_selectors = 1.d0 threshold_selectors = 1.d0
threshold_generators = 1d0 threshold_generators = 1d0
relative_error = 1.d-4 relative_error = 1.d-3
call ZMQ_pt2(pt2, relative_error) call ZMQ_pt2(pt2, relative_error)
print *, 'Final step' print *, 'Final step'
print *, 'N_det = ', N_det print *, 'N_det = ', N_det

4
plugins/Full_CI_ZMQ/selection.irp.f
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@ -543,9 +543,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
delta_E = E0(istate) - Hii delta_E = E0(istate) - Hii
val = mat(istate, p1, p2) + mat(istate, p1, p2) val = mat(istate, p1, p2) + mat(istate, p1, p2)
tmp = dsqrt(delta_E * delta_E + val * val) tmp = dsqrt(delta_E * delta_E + val * val)
if (delta_E < 0.d0) then delta_E = dabs(delta_E)
tmp = -tmp
endif
e_pert = 0.5d0 * ( tmp - delta_E) e_pert = 0.5d0 * ( tmp - delta_E)
pt2(istate) = pt2(istate) + e_pert pt2(istate) = pt2(istate) + e_pert
max_e_pert = min(e_pert,max_e_pert) max_e_pert = min(e_pert,max_e_pert)