75 lines
1.5 KiB
Fortran
75 lines
1.5 KiB
Fortran
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! ---
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program select_dets_bi_ortho()
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BEGIN_DOC
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! TODO : Put the documentation of the program here
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END_DOC
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implicit none
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print *, 'Hello world'
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my_grid_becke = .True.
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PROVIDE tc_grid1_a tc_grid1_r
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my_n_pt_r_grid = tc_grid1_r
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my_n_pt_a_grid = tc_grid1_a
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touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
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read_wf = .True.
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touch read_wf
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!!!!!!!!!!!!!!! WARNING NO 3-BODY
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!!!!!!!!!!!!!!! WARNING NO 3-BODY
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three_body_h_tc = .False.
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touch three_body_h_tc
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!!!!!!!!!!!!!!! WARNING NO 3-BODY
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!!!!!!!!!!!!!!! WARNING NO 3-BODY
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call routine_test
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! call test
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end
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! ---
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subroutine routine_test
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implicit none
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use bitmasks ! you need to include the bitmasks_module.f90 features
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integer :: i,n_good,degree
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integer(bit_kind), allocatable :: dets(:,:,:)
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integer, allocatable :: iorder(:)
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double precision, allocatable :: coef(:),coef_new(:,:)
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double precision :: thr
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allocate(coef(N_det), iorder(N_det))
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do i = 1, N_det
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iorder(i) = i
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call get_excitation_degree(HF_bitmask,psi_det(1,1,i),degree,N_int)
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if(degree==1)then
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coef(i) = -0.5d0
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else
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coef(i) = -dabs(coef_pt1_bi_ortho(i))
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endif
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enddo
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call dsort(coef,iorder,N_det)
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!thr = save_threshold
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thr = 1d-15
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n_good = 0
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do i = 1, N_det
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if(dabs(coef(i)).gt.thr)then
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n_good += 1
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endif
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enddo
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print*,'n_good = ',n_good
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allocate(dets(N_int,2,n_good),coef_new(n_good,n_states))
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do i = 1, n_good
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dets(:,:,i) = psi_det(:,:,iorder(i))
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coef_new(i,:) = psi_coef(iorder(i),:)
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enddo
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call save_wavefunction_general(n_good,n_states,dets,n_good,coef_new)
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end
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! ---
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