ePolyScat ver. E2 separates the grid for the numerical integrations from the grid for integrating the radial differential equations. The new parameter RungeKuttaFac tells the program the number of Runge-Kutta integration steps to take between each point on the integration grid. The default value has bee set to 4. This change allows for the asymmetric evaluation of the variational expressions for photoionization and should make the program more efficient especially when many asymptotic partial waves are being considered.
MMax
has a different meaning in ePolyScatE. For partial waves with l > LMaxA
the symmetry adapted functions are restricted to having m no larger than MMax
with respect to
each unique direction from the center of the of expansion through a nucleus.
A resonable value for MMax
is 3.
End
for multiline data records.
Also all character string data must be delimited single quotes, i.e. character data should look like: 'Character Data'.
WorkExp
is used to determine the distribution of the radial grid accross the processors.
After limited experimentation a value of 1.5 has been taken as the default. One could experiment with values between
1 and 3 to see what value leads to the shortest run times for a given problem and cluster size.
#!/bin/bash # export pe=~lucchese/ePolyScatE cd $TMPDIR mkdir ePolyScat$$ cd ePolyScat$$ # date echo "Host $HOSTNAME " # cat <<eoi >lam_nodes lucch2.chem.tamu.edu cpu=1 Cluster3 cpu=1 Cluster4 cpu=1 Cluster5 cpu=1 Cluster6 cpu=1 Cluster7 cpu=1 Cluster8 cpu=1 Cluster9 cpu=1 eoi # lamboot lam_nodes # cat <<eoi >inp.dat # # input file for test01 # # electron scattering from CH4 in A1 symmetry # LMax 15 # maximum l to be used for wave functions LMaxA 12 # maximum l included at large r MMax 3 # maximum m about unique axes at high l RMax 8.5 # maximum R in inner grid EMax 50.0 # EMax, maximum asymptotic energy in eV EngForm # Energy formulas 0 1 # charge, formula type 3 # number of terms in the formulas 2.0 -1.0 # orbital occupation and coefficient for the K operators 2.0 -1.0 2.0 -1.0 VCorr 'PZ' AsyPol 0.25 # SwitchD, distance where switching function is down to 0.1 1 # nterm, number of terms needed to define asymptotic potential 1 # center for polarization term 1 is for C atom 1 # ittyp type of polarization term, = 1 for spherically symmetric # = 2 for reading in the full tensor 17.50 # value of the spherical polarizability 3 # icrtyp, flag to determine where r match is, 3 for second crossing # or at nearest approach 0 # ilntyp, flag to determine what matching line is used, 0 - use # l = 0 radial function as matching function FegeEng 13.0 # Energy correction (in eV) used in the fege potential ScatContSym 'A1' # Scattering symmetry LMaxK 3 # Maximum l in the K matirx Convert '$pe/tests/test01.g03' 'g03' GetBlms ExpOrb GetPot Scat 0.0001 0.01 0.5 ScatContSym 'A2' # Scattering symmetry Scat 0.0001 0.01 0.5 TotalCrossSection eoi # mpirun -ssi rpi tcp C $pe/bin/ePolyScat.exe # lamhalt # date #On tensor the lam node list is automatically generated so a standard job file that runs test01 looks like:
#PBS -N test01 #PBS -S /bin/bash #PBS -q par16 #PBS -j oe #PBS -l walltime=1:00:00 #PBS -l nodes=8:ppn=2 # date export pe=~lucchese/ePolyScatE export temp=$TMPDIR/temptest01$$ mkdir $temp cd $temp # cat <<eoi >inp.dat # # input file for test01 # # electron scattering from CH4 in A1 symmetry # LMax 15 # maximum l to be used for wave functions LMaxA 12 # maximum l included at large r MMax 3 # maximum m about unique axes at high l RMax 8.5 # maximum R in inner grid EMax 50.0 # EMax, maximum asymptotic energy in eV EngForm # Energy formulas 0 1 # charge, formula type 3 # number of terms in the formulas 2.0 -1.0 # orbital occupation and coefficient for the K operators 2.0 -1.0 2.0 -1.0 VCorr 'PZ' AsyPol 0.25 # SwitchD, distance where switching function is down to 0.1 1 # nterm, number of terms needed to define asymptotic potential 1 # center for polarization term 1 is for C atom 1 # ittyp type of polarization term, = 1 for spherically symmetric # = 2 for reading in the full tensor 17.50 # value of the spherical polarizability 3 # icrtyp, flag to determine where r match is, 3 for second crossing # or at nearest approach 0 # ilntyp, flag to determine what matching line is used, 0 - use # l = 0 radial function as matching function FegeEng 13.0 # Energy correction (in eV) used in the fege potential ScatContSym 'A1' # Scattering symmetry LMaxK 3 # Maximum l in the K matirx Convert '$pe/tests/test01.g03' 'g03' GetBlms ExpOrb GetPot Scat 0.0001 0.01 0.5 ScatContSym 'A2' # Scattering symmetry Scat 0.0001 0.01 0.5 TotalCrossSection eoi # # lamboot mpirun -np 16 $pe/bin/ePolyScat.exe date lamhalt # date exitOn cosmos the node list is also automatically generated so a standard job file that runs test01 looks like:
#PBS -N test01 #PBS -S /bin/bash #PBS -j oe #PBS -l walltime=1:00:00,ncpus=8,mem=10gb # date export pe=~rrl581a/ePolyScatE export temp=$TMPDIR/temptest01$$ mkdir $temp cd $temp # cat <<eoi >inp.dat # # input file for test01 # # electron scattering from CH4 in A1 symmetry # LMax 15 # maximum l to be used for wave functions LMaxA 12 # maximum l included at large r MMax 3 # maximum m about unique axes at high l RMax 8.5 # maximum R in inner grid EMax 50.0 # EMax, maximum asymptotic energy in eV EngForm # Energy formulas 0 1 # charge, formula type 3 # number of terms in the formulas 2.0 -1.0 # orbital occupation and coefficient for the K operators 2.0 -1.0 2.0 -1.0 VCorr 'PZ' AsyPol 0.25 # SwitchD, distance where switching function is down to 0.1 1 # nterm, number of terms needed to define asymptotic potential 1 # center for polarization term 1 is for C atom 1 # ittyp type of polarization term, = 1 for spherically symmetric # = 2 for reading in the full tensor 17.50 # value of the spherical polarizability 3 # icrtyp, flag to determine where r match is, 3 for second crossing # or at nearest approach 0 # ilntyp, flag to determine what matching line is used, 0 - use # l = 0 radial function as matching function FegeEng 13.0 # Energy correction (in eV) used in the fege potential ScatContSym 'A1' # Scattering symmetry LMaxK 3 # Maximum l in the K matirx Convert '$pe/tests/test01.g03' 'g03' GetBlms ExpOrb GetPot Scat 0.0001 0.01 0.5 ScatContSym 'A2' # Scattering symmetry Scat 0.0001 0.01 0.5 TotalCrossSection eoi # # mpirun -np 8 $pe/bin/ePolyScat.exe date # date exit