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https://github.com/LCPQ/quantum_package
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437df9439d
* corrected bitmask in Full_CI_ZMQ - seemingly working shiftedbk * removed set_generators_bitmasks_as_holes_and_particles from dress_zmq * removed dress_zmq dependency to MRCC_Utils
102 lines
3.1 KiB
Fortran
102 lines
3.1 KiB
Fortran
use bitmasks
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BEGIN_PROVIDER [ integer, N_dress_teeth ]
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N_dress_teeth = 10
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, dress_norm_acc, (0:N_det, N_states) ]
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&BEGIN_PROVIDER [ double precision, dress_norm, (0:N_det, N_states) ]
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&BEGIN_PROVIDER [ double precision, dress_teeth_size, (0:N_det, N_states) ]
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&BEGIN_PROVIDER [ integer, dress_teeth, (0:N_dress_teeth+1, N_states) ]
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implicit none
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integer :: i, j, st, nt
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double precision :: norm_sto, jump, norm_mwen, norm_loc
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if(N_states /= 1) stop "dress_sto may not work with N_states /= 1"
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do st=1,N_states
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dress_teeth(0,st) = 1
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norm_sto = 1d0
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do i=1,N_det
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dress_teeth(1,st) = i
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jump = (1d0 / dfloat(N_dress_teeth)) * norm_sto
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if(psi_coef_generators(i,1)**2 < jump / 2d0) exit
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norm_sto -= psi_coef_generators(i,1)**2
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end do
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norm_loc = 0d0
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dress_norm_acc(0,st) = 0d0
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nt = 1
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do i=1,dress_teeth(1,st)-1
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dress_norm_acc(i,st) = dress_norm_acc(i-1,st) + psi_coef_generators(i,st)**2
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end do
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do i=dress_teeth(1,st), N_det_generators!-dress_teeth(1,st)+1
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norm_mwen = psi_coef_generators(i,st)**2!-1+dress_teeth(1,st),st)**2
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dress_norm_acc(i,st) = dress_norm_acc(i-1,st) + norm_mwen
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norm_loc += norm_mwen
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if(norm_loc > (jump*dfloat(nt))) then
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nt = nt + 1
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dress_teeth(nt,st) = i
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end if
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end do
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if(nt > N_dress_teeth+1) then
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print *, "foireouse dress_teeth", nt, dress_teeth(nt,st), N_det
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stop
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end if
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dress_teeth(N_dress_teeth+1,st) = N_det+1
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norm_loc = 0d0
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do i=N_dress_teeth, 0, -1
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dress_teeth_size(i,st) = dress_norm_acc(dress_teeth(i+1,st)-1,st) - dress_norm_acc(dress_teeth(i,st)-1, st)
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dress_norm_acc(dress_teeth(i,st):dress_teeth(i+1,st)-1,st) -= dress_norm_acc(dress_teeth(i,st)-1, st)
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dress_norm_acc(dress_teeth(i,st):dress_teeth(i+1,st)-1,st) = &
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dress_norm_acc(dress_teeth(i,st):dress_teeth(i+1,st)-1,st) / dress_teeth_size(i,st)
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dress_norm(dress_teeth(i,st), st) = dress_norm_acc(dress_teeth(i,st), st)
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do j=dress_teeth(i,st)+1, dress_teeth(i+1,1)-1
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dress_norm(j,1) = dress_norm_acc(j, st) - dress_norm_acc(j-1, st)
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end do
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end do
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end do
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, delta_ij, (N_states,N_det,2) ]
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use bitmasks
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implicit none
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integer :: i,j,k
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double precision, allocatable :: dress(:), del(:,:), del_s2(:,:)
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double precision :: E_CI_before(N_states), relative_error
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! double precision, save :: errr = 0d0
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allocate(dress(N_states), del(N_states, N_det), del_s2(N_states, N_det))
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delta_ij = 0d0
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E_CI_before(:) = dress_E0_denominator(:) + nuclear_repulsion
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threshold_selectors = 1.d0
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threshold_generators = 1d0
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! if(errr /= 0d0) then
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! errr = errr / 2d0
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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-4
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call write_double(6,relative_error,"Convergence of the stochastic algorithm")
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call ZMQ_dress(E_CI_before, dress, del, del_s2, abs(relative_error))
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delta_ij(:,:,1) = del(:,:)
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delta_ij(:,:,2) = del_s2(:,:)
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deallocate(dress, del, del_s2)
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END_PROVIDER
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