mirror of https://gitlab.com/scemama/qmcchem.git
40 lines
741 B
Forth
40 lines
741 B
Forth
program vmc_test
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real :: t1,t2
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print *, 'Ndet=',det_num
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print *, 'Ndet alpha beta =',det_alpha_num, det_beta_num
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if (do_prepare) then
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stop 'No walkers'
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endif
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print *, 'E_loc = ', E_loc
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call step2
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call ezfio_finish
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end
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subroutine step2
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implicit none
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real :: accep_rate
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print *, '---'
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print *, '<E_loc> = ', E_loc_block_walk
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print *, '<E_loc_2> = ', E_loc_2_block_walk
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print *, 'w = ', block_weight
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print *, 'Accept', accep_rate()
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print *, ''
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BEGIN_SHELL [ /usr/bin/env python2 ]
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from properties import *
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derivlist = []
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for p in properties:
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t = """
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if (calc_$X) then
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PROVIDE $X_block_walk
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PROVIDE $X_2_block_walk
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endif
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"""
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print t.replace("$X",p[1])
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END_SHELL
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end
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