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https://github.com/LCPQ/quantum_package
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Merge branch 'master' of https://github.com/scemama/quantum_package
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commit
0b9392e7f4
@ -6,7 +6,7 @@ subroutine dress_zmq()
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threshold_generators = 1d0
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read_wf = .True.
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SOFT_TOUCH read_wf
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SOFT_TOUCH read_wf threshold_generators threshold_selectors
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if (.True.) then
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integer :: i,j
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@ -102,9 +102,9 @@ BEGIN_PROVIDER [ double precision, delta_ij_tmp, (N_states,N_det_delta_ij,2) ]
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! else
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! errr = 1d-4
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! end if
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relative_error = 1.d-2
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relative_error = 1.d-3
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call write_double(6,relative_error,"Convergence of the stochastic algorithm")
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call write_double(6,relative_error,"Relative error for the stochastic algorithm")
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call ZMQ_dress(E_CI_before, dress, del, del_s2, abs(relative_error), N_det_delta_ij)
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delta_ij_tmp(:,:,1) = del(:,:)
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@ -18,7 +18,7 @@ interface: ezfio
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type: logical
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doc: Compute perturbative contribution of the Triples
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interface: ezfio,provider,ocaml
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default: false
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default: true
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[energy]
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type: double precision
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@ -35,5 +35,5 @@ default: 1.e-5
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type: Strictly_positive_int
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doc: Maximum number of dressed CI iterations
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interface: ezfio,provider,ocaml
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default: 10
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default: 30
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@ -470,7 +470,7 @@ END_PROVIDER
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double precision, allocatable :: mrcc(:)
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double precision :: E_CI_before!, relative_error
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double precision, save :: target_error = 2d-2
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double precision :: target_error
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allocate(mrcc(N_states))
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@ -482,11 +482,7 @@ END_PROVIDER
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E_CI_before = mrcc_E0_denominator(1) + nuclear_repulsion
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threshold_selectors = 1.d0
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threshold_generators = 1d0
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if(target_error /= 0d0) then
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target_error = target_error * 0.5d0 ! (-mrcc_E0_denominator(1) + mrcc_previous_E(1)) / 1d1
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else
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target_error = -1d-4
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end if
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target_error = thresh_dressed_ci * 5.d-2
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call ZMQ_mrcc(E_CI_before, mrcc, delta_ij_mrcc_zmq, delta_ij_s2_mrcc_zmq, abs(target_error))
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mrcc_previous_E(:) = mrcc_E0_denominator(:)
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@ -1182,7 +1178,7 @@ subroutine get_cc_coef(tq,c_alpha)
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dIK(i_state) = dij(i_I, k_sd, i_state)
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enddo
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if (maxval(abs(dIk))) < 1.d-10) then
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if (maxval(abs(dIk)) < 1.d-10) then
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cycle
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endif
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@ -6,9 +6,9 @@ program mrsc2sub
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!mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrcc
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mrmode = 5
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threshold_generators = 1.d0
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threshold_selectors = 1.d0
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TOUCH threshold_generators threshold_selectors
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threshold_generators = 1.d0
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threshold_selectors = 1.d0
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TOUCH threshold_generators threshold_selectors
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read_wf = .True.
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SOFT_TOUCH read_wf
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@ -18,7 +18,7 @@ default: 1.e-5
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type: Strictly_positive_int
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doc: Maximum number of dressed CI iterations
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interface: ezfio,provider,ocaml
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default: 10
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default: 30
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[h0_type]
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type: Perturbation
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