mirror of https://gitlab.com/scemama/qmcchem.git
72 lines
1.6 KiB
Fortran
72 lines
1.6 KiB
Fortran
! Providers of *_block_walk
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!==============================
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BEGIN_SHELL [ /usr/bin/env python2 ]
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from properties import *
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t = """
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BEGIN_PROVIDER [ $T, $X_block_walk $D1 ]
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&BEGIN_PROVIDER [ $T, $X_2_block_walk $D1 ]
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implicit none
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include '../types.F'
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BEGIN_DOC
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! Properties averaged over the block per walker
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END_DOC
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if (qmc_method == t_VMC) then
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PROVIDE E_loc_vmc_block_walk
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if (calc_$X) then
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$X_block_walk = $X_vmc_block_walk
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$X_2_block_walk = $X_2_vmc_block_walk
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endif
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else if (qmc_method == t_DMC) then
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PROVIDE E_loc_dmc_block_walk
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if (calc_$X) then
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$X_block_walk = $X_dmc_block_walk
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$X_2_block_walk = $X_2_dmc_block_walk
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endif
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else if (qmc_method == t_SRMC) then
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PROVIDE E_loc_srmc_block_walk
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if (calc_$X) then
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$X_block_walk = $X_srmc_block_walk
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$X_2_block_walk = $X_2_srmc_block_walk
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endif
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else if (qmc_method == t_PDMC) then
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PROVIDE E_loc_pdmc_block_walk
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if (calc_$X) then
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$X_block_walk = $X_pdmc_block_walk
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$X_2_block_walk = $X_2_pdmc_block_walk
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endif
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else if (qmc_method == t_FKMC) then
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PROVIDE E_loc_fkmc_block_walk
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if (calc_$X) then
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$X_block_walk = $X_fkmc_block_walk
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$X_2_block_walk = $X_2_fkmc_block_walk
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endif
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endif
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END_PROVIDER
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"""
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for p in properties:
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if p[2] == "":
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D1 = ""
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else:
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D1 = ", ("+p[2][1:-1]+")"
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print t.replace("$X",p[1]).replace("$T",p[0]).replace("$D1",D1)
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END_SHELL
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BEGIN_PROVIDER [ double precision, block_weight ]
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implicit none
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include '../types.F'
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BEGIN_DOC
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! Weight of the current block in the full average of the simulation
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END_DOC
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integer :: i
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block_weight = 0.d0
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END_PROVIDER
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