Latte interface

examples/latte_interface/bomd/input.in

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+#Input file for SEDACS
+
+Verbosity= True
+Threshold= 1.0E-7
+#CoordsFile= coords_1299.pdb
+#CoordsFile= algo.xyz
+#CoordsFile= coords_2955.pdb 
+CoordsFile= coords_100.pdb 
+#CoordsFile= water_128.xyz 
+GraphThreshold= 0.01 
+MaxDeg= 500 #Max graph degree
+Rcut= 3.0 #Radius cutoff
+PartitionType= Metis
+#PartitionType= Regular
+#PartitionType= MinCut
+NumParts= 1 
+SCFTol= 1.0E-4
+Overlap= True 
+ElectronicTemperature= 1000
+MuCalculationType=  #FromParts, Dynamical, None
+Orbitals= {"H":1,"O":4} #This has to be know for each engine
+NumAdaptiveIter= 100 #Number of graph adaptive iterations
+Engine= {"Name":"LATTE","InterfaceType":"Module","Path":"/home/cnegre/sedacs-Qi/proxies/python/","Executable":"/home/cnegre/","RhoSolverMethod":"Diag","Accelerator":"No","AcceleratorPath":"/home/finkeljo/vescratch/sedacs-gpmdsp2/src/sedacs/gpu/nvda"} #The name of the external code
+#Engine= {"Name":"ProxyAFortran","InterfaceType":"Module","Path":"/home/cnegre/sedacs-Qi/proxies/fortran/","Executable":"/home/cnegre/"} #The name of the external code
+

examples/latte_interface/bomd/latte.in

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+LATTE INPUT FILE
+================
+#This input file resumes the content of MDcontroller and TBparam/control.in
+#The parser will only read it if it's present inside the running folder. 
+#In case this file is not present Latte will read the two files as original.
+#The order of the kewords is not important in this file. 
+#To get a full description of these keywords please see: 
+## https://github.com/lanl/LATTE/blob/master/Manual/LATTE_manual.pdf
+
+#General controls
+CONTROL{
+  XCONTROL= 1
+  BASISTYPE= NONORTHO
+  PARAMPATH= '../../../parameters/latte/TBparam/' 
+  KBT= 0.0
+  VERBOSE= 3
+  ENTROPYKIND= 1
+  SPINON= 0 SPINTOL= 1.0e-4
+  ELECTRO= 1 ELECMETH= 0 ELEC_QTOL= 1.0e-5
+  PBCON= 1
+  MAXSCF= 1
+  BREAKTOL= 1.0E-6 MINSP2ITER= 22 SP2CONV= REL
+  FULLQCONV= 0 QITER= 0
+  QMIX= 0.1 SPINMIX= 0.25 MDMIX= 0.25
+  SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-5 FILLINSTOP= 100 BLKSZ= 4
+  MSPARSE= 1000
+  RELAX= 0 RELAXTYPE= SD MAXITER= 100000 RLXFTOL= 0.0000001
+  SKIN= 1.0
+  CHARGE= 0
+  XBO= 0
+  XBODISON= 0
+  XBODISORDER= 5
+  KON= 0
+  DOKERNEL= F
+  KERNELSCHEME= 2
+  NORECS= 3
+  SAVEKERNEL= T
+  READKERNEL= F
+  DOKERNEL= F
+  KBT= 0.086 
+}
+
+#Controls for QMD (if using lammps MAXITER must be set to -1)
+MDCONTROL{
+  MAXITER= -1
+  WRTFREQ= 1
+  RSFREQ= 100000
+  RSLEVEL= 0
+}
+
+MIXER{
+   MixerType= Linear 
+   Verbose= 3
+   MPulay= 10
+   MixCoeff= 0.25
+   MixerON= T
+ }
+
+ SP2{
+   MDim=        -1
+   MinSP2Iter=          10
+   MaxSP2Iter=         100
+   Verbose=          10
+   NumThresh=   1.0e-5
+   SP2Tol=   1.0E-006
+   SP2Conv= REL
+   Flavor= Alg2
+   BMLType= Dense
+ }
+
+ ZSP{
+   MDim= -1
+   Verbose= 10
+   NumthreshI= 1.0e-8
+   NumthreshF= 1.0e-5
+   BMLType= Dense
+   ZSP= F
+ }
+