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_block_walk print *, ' = ', E_loc_2_block_walk print *, 'w = ', block_weight print *, 'Accept', accep_rate() print *, '' BEGIN_SHELL [ /usr/bin/env python2 ] from properties import * derivlist = [] for p in properties: t = """ if (calc_$X) then PROVIDE $X_block_walk PROVIDE $X_2_block_walk endif """ print t.replace("$X",p[1]) END_SHELL end