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52 lines
1.2 KiB
Fortran
52 lines
1.2 KiB
Fortran
program main_prepare_walkers
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implicit none
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! Delete old walkers files if they exist
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call system ('bash -c "rm -f '//trim(ezfio_filename)//'/electrons/elec_coord_pool{.gz,_size}"')
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call set_parameters
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call draw_init_points
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call run_prepare_walkers
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call save_elec_coord_full
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call run
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end
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subroutine run
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implicit none
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TOUCH elec_coord_full
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E_loc_min = huge(1.d0)
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E_loc_max = -huge(1.d0)
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print *, '<E_loc> min max'
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integer :: i
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do i=1,4
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call test_block
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call save_elec_coord_full
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TOUCH elec_coord_full
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E_loc_min = huge(1.d0)
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E_loc_max = -huge(1.d0)
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enddo
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print *, 'Generated ', walk_num, ' walkers'
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end
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subroutine set_parameters
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implicit none
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include '../types.F'
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do_prepare = .True.
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call ezfio_set_properties_e_loc(.True.)
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qmc_method = t_VMC
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vmc_algo = t_Langevin
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ci_threshold = 0.99999
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time_step = 0.1
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block_time = 2.
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prepare_walkers_t = 0.
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time_step_inv = 1./time_step
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dtime_step = dble(time_step)
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SOFT_TOUCH vmc_algo ci_threshold time_step prepare_walkers_t block_time time_step_inv dtime_step do_prepare
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end
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subroutine test_block
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implicit none
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print *, real(E_loc_vmc_block_walk), real(E_loc_min), real(E_loc_max)
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end
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