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https://github.com/QuantumPackage/qp2.git
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99 lines
2.3 KiB
Fortran
99 lines
2.3 KiB
Fortran
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program truncate_wf
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implicit none
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BEGIN_DOC
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! Truncate the wave function
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END_DOC
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read_wf = .True.
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if (s2_eig) then
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call routine_s2
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else
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call routine
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endif
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end
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subroutine routine
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implicit none
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integer :: ndet_max
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print*, 'Max number of determinants ?'
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read(5,*) ndet_max
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integer(bit_kind), allocatable :: psi_det_tmp(:,:,:)
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double precision, allocatable :: psi_coef_tmp(:,:)
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allocate(psi_det_tmp(N_int,2,ndet_max),psi_coef_tmp(ndet_max, N_states))
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integer :: i,j
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double precision :: accu(N_states)
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accu = 0.d0
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do i = 1, ndet_max
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do j = 1, N_int
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psi_det_tmp(j,1,i) = psi_det_sorted(j,1,i)
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psi_det_tmp(j,2,i) = psi_det_sorted(j,2,i)
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enddo
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do j = 1, N_states
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psi_coef_tmp(i,j) = psi_coef_sorted(i,j)
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accu(j) += psi_coef_tmp(i,j) **2
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enddo
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enddo
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do j = 1, N_states
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accu(j) = 1.d0/dsqrt(accu(j))
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enddo
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do j = 1, N_states
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do i = 1, ndet_max
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psi_coef_tmp(i,j) = psi_coef_tmp(i,j) * accu(j)
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enddo
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enddo
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call save_wavefunction_general(ndet_max,N_states,psi_det_tmp,size(psi_coef_tmp,1),psi_coef_tmp)
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end
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subroutine routine_s2
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implicit none
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integer :: ndet_max
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double precision :: wmin
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integer(bit_kind), allocatable :: psi_det_tmp(:,:,:)
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double precision, allocatable :: psi_coef_tmp(:,:)
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integer :: i,j,k
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double precision :: accu(N_states)
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print *, 'Weights of the CFG'
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do i=1,N_det
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print *, i, real(weight_configuration(det_to_configuration(i),:)), real(sum(weight_configuration(det_to_configuration(i),:)))
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enddo
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print*, 'Min weight of the configuration?'
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read(5,*) wmin
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ndet_max = 0
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do i=1,N_det
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if (maxval(weight_configuration( det_to_configuration(i),:)) < wmin) cycle
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ndet_max = ndet_max+1
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enddo
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allocate(psi_det_tmp(N_int,2,ndet_max),psi_coef_tmp(ndet_max, N_states))
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accu = 0.d0
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k=0
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do i = 1, N_det
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if (maxval(weight_configuration( det_to_configuration(i),:)) < wmin) cycle
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k = k+1
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do j = 1, N_int
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psi_det_tmp(j,1,k) = psi_det(j,1,i)
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psi_det_tmp(j,2,k) = psi_det(j,2,i)
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enddo
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do j = 1, N_states
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psi_coef_tmp(k,j) = psi_coef(i,j)
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accu(j) += psi_coef_tmp(k,j)**2
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enddo
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enddo
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do j = 1, N_states
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accu(j) = 1.d0/dsqrt(accu(j))
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enddo
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do j = 1, N_states
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do i = 1, ndet_max
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psi_coef_tmp(i,j) = psi_coef_tmp(i,j) * accu(j)
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enddo
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enddo
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call save_wavefunction_general(ndet_max,N_states,psi_det_tmp,size(psi_coef_tmp,1),psi_coef_tmp)
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end
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