new update
This commit is contained in:
jean paul nshuti
parent
2c9c856bb4
commit
56b0b346a8
68
src/error.f
68
src/error.f
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@ -62,74 +62,6 @@
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!--------------------------------------------------------------------------------------
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subroutine nnweight(wterr,pat_out,npat)
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use nn_params
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use nncommons
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use io_parameters
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implicit none
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! Evaluate system specific weighting for 1 pattern.
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!include 'JTmod.incl'
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double precision wterr(maxpout,npat),pat_out(maxpout,npat)
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integer npat
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integer i,j, ii,k
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ii =0
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do k =1,sets
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do j = 1,ndata(k)
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ii = ii +1
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do i =5, inp_out
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if (wterr (i,ii) .gt. 0.0d0) then
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wterr( i,ii) = 1.0d-4
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endif
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enddo
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enddo
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enddo
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! check whether npat equals the number of point in each set
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if (npat .ne. ii ) then
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write(6,*)" Error in the weight. not consistent npat", npat
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stop
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endif
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pat_out=pat_out
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contains
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double precision function wdamp(dE)
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use nn_params
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implicit none
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double precision dE
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! Weight decay rate
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double precision, parameter :: unit=eV2hart
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! ln(3)/2 = artanh(1/2)
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! double precision, parameter :: alpha=0.5d0*log(3.d0)/unit
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! (1+tanh(-x))/2 ~ exp(-2x)
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! double precision, parameter :: alpha=0.5d0*log(2.d0)/unit
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!
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double precision, parameter :: alpha=log(10.d0)/unit
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! cutoff
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double precision, parameter :: minweight=1.d-4
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! asymptotically,
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! wdamp=(1.d0+tanh(-alpha*dE))*0.5d0 + minweight
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wdamp=1.0d0
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if (dE.lt.0) then
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wdamp=1.d0
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else if (dE.lt.(4*eV2hart)) then
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wdamp=exp(-alpha*dE)+minweight
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else
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wdamp=0
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endif
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end function wdamp
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end subroutine
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!--------------------------------------------------------------------------------------
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subroutine nnoutgrad(ad_grads,pat_in,nn_out)
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@ -1,162 +0,0 @@
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module nn_params
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use accuracy_constants, only: idp,dp
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implicit none
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! module to hold the parameters
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! to replace nnparams.incl
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! define all the parameter
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!**********************************************************
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!**** Parameters
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!*** maxneu: max. number of neurons per hidden layer
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!*** maxnin: max. number of neurons in input layer
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!*** maxnout: max. number of neurons in output layer
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!*** maxset: max. number of neural networks to fit
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!*** maxpout: max. number of values in output pattern
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!*** maxlay: max. number of layers (always >2)
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!*** maxtypes: max. number of neuron types
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!*** maxtpar: max. number of parameters for each neuron type
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!*** maxpats: max. number of learning patterns
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!*** maxxrmeta: max. number of metadata-blocks in xranges
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!**********************************************************
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!**** Inferred Parameters
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!*** maxwei: max. total number of weight matrix elements
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!*** neucap: max. total number of neurons
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!*** wbcap: max. total number of weights and biases
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!*** xrcap: max. total number of used dimensions in xranges
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!*** WARNING: maxwei may fail for 2-layered networks
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!*** if maxnin*maxnout is sufficiently large!
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!**********************************************************
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!**** Numerical Parameters
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!*** infty: largest possible double precision real value.
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!*** iinfty: largest possible integer value.
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!*** zero: sets what is considered an irrelevant difference
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!*** in size. use for comarison of reals, to determine
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!*** 'dangerously small' values, etc
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!*** scan_res: maximum precision for geometric boundary algorithm
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integer(idp),parameter:: maxneu=150,maxlay=3,maxtypes=2,maxtpar=1
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integer(idp),parameter:: maxpats=10000
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integer(idp),parameter:: maxnin=15,maxnout=25,maxpout=15
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integer(idp),parameter:: maxwei=(maxlay-3)*maxneu**2+maxneu*(maxnin+maxnout)
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integer(idp),parameter:: neucap=(maxlay-2)*maxneu+maxnin+maxnout
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integer(idp),parameter:: wbcap=maxwei+neucap
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integer(idp),parameter:: maxset=1000, maxnnkeys=4*maxlay
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integer(idp),parameter:: maxxrmeta=3,xrcap=2+maxxrmeta
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! NUMERICAL PARAMETER
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real(dp),parameter:: pi = acos(-1.0_dp)
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real(dp),parameter:: infty=huge(1.0_dp)
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integer(idp),parameter:: iinfty=huge(1)
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real(dp),parameter:: zero =1.0d-8, scan_res=1.0d-8
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! unit conversion parameter
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real(dp),parameter:: hart2eV=27.211385d0
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real(dp),parameter:: eV2hart=1.0d0/hart2eV
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real(dp),parameter:: hart2icm=219474.69d0
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real(dp),parameter:: icm2hart=1.0_dp/hart2icm
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real(dp),parameter:: eV2icm=hart2icm/hart2eV
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real(dp),parameter:: icm2eV=1.0_dp/eV2icm
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real(dp),parameter:: deg2rad=pi/180.0_dp, rad2deg=1.0_dp/deg2rad
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!**********************************************************
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!**** I/O Parameters
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!*** iout: standard output for vranf error messages
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!*** nnunit: temporary UNIT for misc. output files
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!*** nnuit + [0..99] are reserved for futher
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!*** unspecific misc. files.
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!*** perfunit: UNIT for performance logfile
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!*** fitunit: UNIT added to random positive integer
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!*** identifying a single core fit UNIQUELY
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!***
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!*** lrfmt: format for long real output
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!*** lifmt: format for long integer output
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!***
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!*** nndatfile: filename for DATA-files
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!*** (without file extension)
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!*** nnreffile: filename for reference DATA-blocks
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!*** (without file extension)
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!*** nnparfile: filename for best fitted parameters to be
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!*** written on (without file extension)
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!*** nnp10file: filename for the 10th percentile parameters to
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!*** be written on (without file extension)
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!*** nnexpfile: filename for modified neural network parameters
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!*** (without file extension)
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!*** sampfile: filename for displaying sampled points in
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!*** configuration space
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!*** nndmpfile: filename for dumping data point pairs
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!*** nnrecfile: filename for writing parameter records.
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!*** perfile: filename for logged fitting performances.
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!*** nntag: infix for various filenames to mark their origin
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!*** program should end with a trailing '_' if nonempty.
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!*** prim_tag: tag added to the '***' line of primitive par-files
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!*** nnfdir: directory for dumping fit files
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!*** nnsdir: directory for dumping scans.
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!*** nnldir: directory for dumping logfiles for each fit
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character(len=32),parameter:: nndatfile='DATA_ANN'
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character(len=32),parameter:: nnreffile='REF_ANN'
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character(len=32),parameter:: nnparfile='../nnfits/fit_pars'
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character(len=32),parameter:: nnp10file='../nnfits/fit_10p'
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character(len=32),parameter:: nnexpfile='../nnfits/exp_pars'
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character(len=32),parameter:: nndmpfile='../nnfits/fit_dump.dat'
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character(len=32),parameter:: sampfile='../scans/samples.dat'
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character(len=32),parameter:: perfile='../logs/performance.log'
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character(len=32),parameter:: nnrecfile='../nnfits/record'
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character(len=16),parameter:: nnfdir='../nnfits/',nnsdir='../scans/'
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character(len=8), parameter:: nnldir='../logs/'
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character(len=8), parameter:: nntag=''
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character(len=16),parameter:: prim_tag=' Time-stamp: " "'
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character(len=16),parameter:: lrfmt='(ES20.12)',lifmt='(I12)'
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integer(idp),parameter :: iout=6,perfunit=700,nnunit=800,fitunit=8000
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!**********************************************************
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!**** Debugging Parameters
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!*** sline: separation line
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!*** asline: alternative sep. line
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!*** hline: simple horizontal line
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!*** newline: a single blank line
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!*** mform: standard form for matrix output
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!*** miform: standard form for integer matrix output
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!*** smform: shortened form for matrix output
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!*** stdfmt: standard format for strings
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character(len=16),parameter:: sline='(75("*"))',asline='(75("#"))'
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character(len=16),parameter:: hline='(75("-"))'
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character(len=2) ,parameter:: newline='()'
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character(len=16),parameter:: mform='(5ES12.4)',smform='(5ES10.2)'
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character(len=16),parameter:: miform='(5I12)'
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character(len=8) ,parameter:: stdfmt='(A)'
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!**********************************************************
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!**** Continuation Parameters
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!*** record_*: Various possible values for the common block variable
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!*** record_state. See the parser for more.
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integer(idp),parameter :: record_read=0,record_write=1,record_overwrite=-1
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integer(idp),parameter :: record_update=-2
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!**********************************************************
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!**** Error Codes
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!*** Codes should be powers of 2. Binary representation of return value
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!*** should correspond to all exceptions invoked. ec_error should never
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!*** be invoked with any other.
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!***
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!*** ec_error: generic error (catch-all, avoid!)
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!*** ec_read: parsing error during les()
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!*** ec_dim: dimensioning error
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!*** ec_log: logic error
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!***
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!**** Inferred error codes
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!*** ec_dimrd: ec_dim+ec_read
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integer(idp),parameter:: ec_error=1,ec_read=2,ec_dim=4,ec_log=8
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integer(idp),parameter:: ec_dimrd=ec_dim+ec_read
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END module nn_params
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@ -11,7 +11,7 @@ module nndbg_mod
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!logical,parameter:: (dbg=.false.,vbs=.false.,rats=.true.)
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!logical,parameter:: (dbg=.false.,vbs=.true.,rats=.false.)
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!logical,parameter:: (dbg=.true.,vbs=.false.,rats=.false.)
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!logical,parameter:: (dbg=.true.,vbs=.true.,rats=.false.)
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!logical,parameter:: dbg=.true.,vbs=.true.,rats=.false.
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!logical,parameter:: (dbg=.true.,vbs=.false.,rats=.true.)
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logical,parameter:: dbg=.false.,vbs=.true.,rats=.true.
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logical,parameter:: conlog=.true.
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@ -27,4 +27,4 @@ module nndbg_mod
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END MODULE
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END MODULE
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