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qmcchem/src/MAIN/vmc_test.irp.f

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2021-07-30 18:18:18 +02:00
program vmc_test
real :: t1,t2
print *, 'Ndet=',det_num
print *, 'Ndet alpha beta =',det_alpha_num, det_beta_num
if (do_prepare) then
stop 'No walkers'
endif
print *, 'E_loc = ', E_loc
call step2
call ezfio_finish
end
subroutine step2
implicit none
real :: accep_rate
print *, '---'
print *, '<E_loc> = ', E_loc_block_walk
print *, '<E_loc_2> = ', E_loc_2_block_walk
print *, 'w = ', block_weight
print *, 'Accept', accep_rate()
print *, ''
print *, ci_dress_vmc_block_walk
end