# -*-shell-script-*-
# Silicon bulk, lattice constant and cohesive energy


#*******************************************
# Definition of procedures
#*******************************************
proc initmd { } { MD++ {
setnolog
setoverwrite
dirname = runs/si-meam-baskes
#
NIC = 200 NNM = 200
#--------------------------------------------
# Create Perfect Lattice Configuration
#
crystalstructure = diamond-cubic
#latticeconst = 4.50
latticeconst = 5.430949821 #(A) for Si
#latticestructure = body-centered-cubic
#latticeconst = 3.1903995085 #(A) for Si
latticesize = [ 1 0 0  4
                0 1 0  4
                0 0 1  4 ]
#makecrystal
} }

#------------------------------------------------------------
proc readmeam-baskes { } { MD++ {
#Read in MEAM potential (Baskes format)
meamfile = "/home/caiwei/Codes/MD++/Fortran/MEAM-Baskes/meamf"
ntypes = 1  ename0 = "Siz  " #leave spaces to be compatible with fortran
rcut = 6.0   kode0 = "library"  readMEAM
NNM = 300
} }

#------------------------------------------------------------
proc readmeam { } { MD++ {
#Read in MEAM potential (MD++ format)
potfile = "/home/caiwei/Codes/MD++/potentials/MEAMDATA/meamdata.Siz" readMEAM
} }

#-------------------------------------------------------------
proc openwindow { } { MD++ {
# Plot Configuration
#
atomradius = 0.67 bondradius = 0.3 bondlength = 2.8285 #for Si
atomcolor = orange bondcolor = red backgroundcolor = gray70
plotfreq = 10  rotateangles = [ 0 0 0 1.25 ]
openwin  alloccolors rotate saverot eval plot
} }
#end of proc openwindow

#--------------------------------------------
proc exitmd { } { MD++ quit }
#end of proc exitmd

#--------------------------------------------
proc relax_freebox { } { MD++ {
# Conjugate-Gradient relaxation
conj_ftol = 1e-6 conj_itmax = 1000 conj_fevalmax = 10000
conj_fixbox = 0  conj_fixboxvec = [ 0 1 1
                                    1 0 1
                                    1 1 0 ]
relax
} }
#end of proc relax_freebox

#--------------------------------------------
proc relax_fixbox { } { MD++ {
# Conjugate-Gradient relaxation
conj_ftol = 1e-6 conj_itmax = 1000 conj_fevalmax = 10000
conj_fixbox = 1  
relax
} }
#end of proc relax_fixbox

#--------------------------------------------
# for diagnosis purposes
proc printfile {fname} { puts [read [open $fname r]] }

proc index3 { ID coord } {
    set ind.x 1; set ind.y 2; set ind.z 3
    expr { $ID * 3 + [set ind.$coord] - 1 }
}

proc MD++_GetVector { name ID coord } {
    MD++_Get $name [index3 $ID $coord]
}

proc MD++_PrintVar { name {unit \?} {fmt %11.4e} } {
    puts "$name\t= [format $fmt [MD++_Get  $name]] (in $unit)"
}

proc MD++_PrintMatrix { name {unit \?} {fmt %11.4e} } {
    puts "$name\t= [format $fmt [MD++_Get $name 0]] [format $fmt [MD++_Get $name 1]] [format $fmt [MD++_Get $name 2]]  (in $unit)"
    puts      "\t  [format $fmt [MD++_Get $name 3]] [format $fmt [MD++_Get $name 4]] [format $fmt [MD++_Get $name 5]]"
    puts      "\t  [format $fmt [MD++_Get $name 6]] [format $fmt [MD++_Get $name 7]] [format $fmt [MD++_Get $name 8]]"
}

proc MD++_PrintArray { name {unit \?} {i0 0} {i1 5} {fmt %11.4e} } {
    for {set ID $i0} {$ID < $i1} {incr ID 1} {
        puts "$name\($ID\)= [format $fmt [MD++_Get  $name $ID]] [expr {$ID==$i0?"(in $unit)":" "}]"
    }
}

proc MD++_PrintVectorArray { name {unit \}?} {i0 0} {i1 0} {fmt %11.4e} } {
    for {set ID $i0} {$ID < $i1} {incr ID 1} {
        puts "$name\($ID\)= ([format $fmt [MD++_GetVector $name $ID x]]\
                           [format $fmt [MD++_GetVector $name $ID y]]\
                           [format $fmt [MD++_GetVector $name $ID z]])\
                           [expr {$ID==$i0?"(in $unit)":" "}]"
    }
}
# end of diagnosis procs

    



#*******************************************
# Main program starts here
#*******************************************
initmd

#readmeam
readmeam-baskes

#MD++ { input = [ 0 0 1.0 0.01 4.0] printpairpot quit }

MD++ makecrystal 
#MD++ { input = [ 2 2 0.04 ] redefinepbc }
MD++ srand48bytime randomposition finalcnfile = rand.cn writecn

#MD++ incnfile = ../si-meam/rand.cn readcn
#MD++ incnfile = ../si-meam-lammps/rand.cn readcn
#MD++ incnfile = ../si-meam-lammps/cylinder.cn readcn
#MD++ incnfile = ../si-meam-lammps/relaxed.cn readcn
#MD++ incnfile = relaxed.cn readcn
#MD++ fixallatoms

#MD++ { totalsteps = 2  multieval }

set neval 1
MD++ totalsteps = $neval multieval 
#for { set x 1 } { $x <= $neval } { incr x } {
#    MD++ eval
#}

#openwindow

#relax_fixbox
#MD++ quit

#MD++ finalcnfile = relaxed-b.cn writecn

#MD++ eval

#for debugging purposes
#MD++_PrintArray atpe2b "eV" 0 10 "%10.4e"
#MD++_PrintArray atpe3b "eV" 0 10 "%10.4e"
#MD++_PrintArray rhotot "arb" 0 10 "%10.4e"
#MD++_PrintArray c8a    "arb" 0 10 "%10.4e"
#MD++_PrintArray rhotot "arb" 0 10 "%10.4e"
MD++_PrintVectorArray SR "no unit" 0 10 "%10.4e"
puts "---"
MD++_PrintArray EPOT_IND "eV" 0 10 "%10.4e"
puts "---"
MD++_PrintVectorArray F  "eV/A" 0 10 "%10.4e"
MD++_PrintVectorArray F  "eV/A" 501 511 "%10.4e"
puts "---"
MD++_PrintMatrix VIRIAL  "eV"  "%10.4e"
puts "---"
MD++_PrintVar EPOT "eV" "%21.14e"


#MD++ { input = [ 0 0 1.0 0.01 4.0] printpairpot quit }

#MD++ sleep
MD++ quit
