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https://github.com/LCPQ/quantum_package
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59 lines
1.3 KiB
Fortran
59 lines
1.3 KiB
Fortran
program save_mrcc_wf
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implicit none
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threshold_generators = 1.d0
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threshold_selectors = 1.d0
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PROVIDE N_int psi_det
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TOUCH threshold_generators threshold_selectors
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mrmode=5
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read_wf = .True.
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SOFT_TOUCH read_wf mrmode
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call generate_all_alpha_beta_det_products
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call run1
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call run2
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end
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subroutine run1
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implicit none
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integer :: k
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double precision :: c_alpha(N_states)
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call set_generators_bitmasks_as_holes_and_particles
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call get_cc_coef(psi_det(1,1,1), c_alpha)
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!$OMP PARALLEL DO DEFAULT(SHARED) &
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!$OMP PRIVATE(k,c_alpha) SCHEDULE(static,64)
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do k=1,N_det
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! if (maxval(abs(psi_coef(k,1:N_states))) == 0.d0) then
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if (iand(k,1023) == 0) then
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print *, k, '/', N_det
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endif
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call get_cc_coef(psi_det(1,1,k), c_alpha)
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psi_coef(k,1:N_states) = c_alpha(1:N_states)
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! endif
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enddo
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!$OMP END PARALLEL DO
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SOFT_TOUCH psi_coef
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end
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subroutine run2
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implicit none
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integer :: k
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double precision :: c_alpha(N_states)
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psi_det(1:N_int,1:2,1:N_det) = psi_det_sorted(1:N_int,1:2,1:N_det)
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psi_coef(1:N_det,1:N_states) = psi_coef_sorted(1:N_det,1:N_states)
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! do k=N_det,1,-1
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! if (maxval(abs(psi_coef(k,1:N_states))) > 0.d0) then
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! exit
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! endif
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! enddo
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! N_det = k
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SOFT_TOUCH N_det psi_coef psi_det
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call save_wavefunction
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end
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