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Added truncate-nonzero

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Anthony Scemama 2019-05-13 14:07:52 +02:00
parent 0d8250e686
commit 9f58127726
1 changed files with 54 additions and 0 deletions
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54
stable/utilities/truncate_nonzero.irp.f Normal file
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program truncate_wf
implicit none
BEGIN_DOC
! Truncate the wave function
END_DOC
read_wf = .True.
call routine
end
subroutine routine
implicit none
integer :: ndet_max
integer(bit_kind), allocatable :: psi_det_tmp(:,:,:)
double precision, allocatable :: psi_coef_tmp(:,:)
integer :: i,j
double precision :: accu(N_states)
ndet_max=N_det
do i = 1, n_det
if (psi_average_norm_contrib_sorted(i) < 1.e-24) then
ndet_max = i-1
exit
endif
enddo
print *, "N_det = ", N_det, " -> ", ndet_max
allocate(psi_det_tmp(N_int,2,ndet_max),psi_coef_tmp(ndet_max, N_states))
accu = 0.d0
do i = 1, ndet_max
do j = 1, N_int
psi_det_tmp(j,1,i) = psi_det_sorted(j,1,i)
psi_det_tmp(j,2,i) = psi_det_sorted(j,2,i)
enddo
do j = 1, N_states
psi_coef_tmp(i,j) = psi_coef_sorted(i,j)
accu(j) += psi_coef_tmp(i,j) **2
enddo
enddo
do j = 1, N_states
accu(j) = 1.d0/dsqrt(accu(j))
enddo
do j = 1, N_states
do i = 1, ndet_max
psi_coef_tmp(i,j) = psi_coef_tmp(i,j) * accu(j)
enddo
enddo
call save_wavefunction_general(ndet_max,N_states,psi_det_tmp,size(psi_coef_tmp,1),psi_coef_tmp)
end