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https://github.com/LCPQ/quantum_package
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a846375d25
* experimental mrcc_sto * experimental (not working) delta_cancel * delta_cancel was uninitialized * mrcc dressing on first column ; mrcc_stoch estimates energy from dressing * mrcc_zmq * checkpointed mrcc_zmq * corrected small bias - better balanced checkpoints * checkpoints were triggered at wrong time * hardcoded and arbitrary target absolute error for mrcc_zmq * removed delta_ij_cancel * removed useless parameter coef in mrcc_part_dress_1c
28 lines
554 B
Fortran
28 lines
554 B
Fortran
program mrsc2sub
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implicit none
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double precision, allocatable :: energy(:)
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allocate (energy(N_states))
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!!mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrcc
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mrmode = 4
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read_wf = .True.
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SOFT_TOUCH read_wf
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call set_generators_bitmasks_as_holes_and_particles
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if (.True.) then
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integer :: i,j
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do j=1,N_states
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do i=1,N_det
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psi_coef(i,j) = CI_eigenvectors(i,j)
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enddo
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enddo
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SOFT_TOUCH psi_coef
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endif
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call run(N_states,energy)
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if(do_pt2)then
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call run_pt2(N_states,energy)
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endif
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deallocate(energy)
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end
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