From c53ea66f394e17d552a9c1ea61fe9970b04dcce9 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Wed, 1 Feb 2023 14:20:27 -0700
Subject: [PATCH] debgging for LATTE

---
 examples/QUANTUM/LATTE/in.latte.water.md      |  4 +-
 .../QUANTUM/LATTE/in.water.latte.aimd.plugin  |  4 +-
 examples/QUANTUM/LATTE/latte.in               | 71 +++++--------------
 examples/QUANTUM/LATTE/latte.in.other         | 67 +++++++++++++++++
 examples/QUANTUM/LATTE/latte_mdi.py           | 28 ++++----
 5 files changed, 103 insertions(+), 71 deletions(-)
 create mode 100755 examples/QUANTUM/LATTE/latte.in.other

diff --git a/examples/QUANTUM/LATTE/in.latte.water.md b/examples/QUANTUM/LATTE/in.latte.water.md
index 1d2ea7eecb..223964e639 100644
--- a/examples/QUANTUM/LATTE/in.latte.water.md
+++ b/examples/QUANTUM/LATTE/in.latte.water.md
@@ -36,5 +36,5 @@ thermo_style    custom step temp pe etotal press
 
 # dynamics
 
-thermo          10
-run             100
+thermo          1
+run             10
diff --git a/examples/QUANTUM/LATTE/in.water.latte.aimd.plugin b/examples/QUANTUM/LATTE/in.water.latte.aimd.plugin
index 27a1c1c916..88d66ccff7 100644
--- a/examples/QUANTUM/LATTE/in.water.latte.aimd.plugin
+++ b/examples/QUANTUM/LATTE/in.water.latte.aimd.plugin
@@ -36,7 +36,7 @@ thermo_style    custom step temp pe etotal press
 
 # dynamics
 
-thermo          10
+thermo          1
 
 mdi             plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" &
-                command "run 100"
+                command "run 10"
diff --git a/examples/QUANTUM/LATTE/latte.in b/examples/QUANTUM/LATTE/latte.in
index 5786bb6588..f927313457 100755
--- a/examples/QUANTUM/LATTE/latte.in
+++ b/examples/QUANTUM/LATTE/latte.in
@@ -1,67 +1,32 @@
+LATTE INPUT FILE
+================
+#This input file resumes the content of MDcontroller and TBparam/control.in
+#The parser will only read it is present inside the running folder. 
+#In case this file is not present Latte will read the two files as original.
+#The order of the keywords 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= './'
-  SCLTYPE= TABLE
-  DEBUGON= 0
-  FERMIM= 6
-  CGORLIB= 1 CGTOL= 1.0e-6
-  KBT= 1.0
-  NORECS= 5
+  PARAMPATH= "./TBparam"
+  KBT= 0.0
   ENTROPYKIND= 1
-  PPOTON= 2 VDWON= 0
+  PPOTON= 1 
   SPINON= 0 SPINTOL= 1.0e-4
-  ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-12
-  COULACC= 1.0e-6 COULCUT= -500.0 COULR1= 500.0
-  MAXSCF= 250
-  BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL
-  FULLQCONV= 1 QITER= 0
-  QMIX= 0.05 SPINMIX= 0.05 MDMIX= 0.05
-  #QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25
-  ORDERNMOL= 0
+  ELECTRO= 1 ELECMETH= 0 ELEC_QTOL= 1.0e-8
+  MAXSCF= 450
+  BREAKTOL= 1.0E-6 MINSP2ITER= 22 SP2CONV= REL
+  FULLQCONV= 1 QITER= 3
+  QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25
   SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4
-  MSPARSE= 3000
-  LCNON= 0 LCNITER= 4 CHTOL= 0.01
+  MSPARSE= 1500
   SKIN= 1.0
-  RELAX= 0 RELAXTYPE= SD MAXITER= 100 RLXFTOL= 0.001
-  MDON= 1
-  PBCON= 1
-  RESTART= 0
   CHARGE= 0
   XBO= 1
   XBODISON= 1
   XBODISORDER= 5
-  NGPU= 2
   KON= 0
-  COMPFORCE= 1
-  DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2
-  PPFITON=  0
-  ALLFITON= 0
-  PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6 
-  PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200
-  PARREP= 0
-  ER= 1.0
-  #DOKERNEL= T
-}
-
-MDCONTROL{
-MAXITER= 2000
-UDNEIGH= 1
-DT= 0.5
-TEMPERATURE= 1.0e-10 RNDIST= GAUSSIAN SEEDINIT= UNIFORM
-DUMPFREQ= 250
-RSFREQ= 500
-WRTFREQ= 1
-TOINITTEMP5= 1
-THERMPER= 500
-THERMRUN= 50000
-NVTON= 0 NPTON= 0 AVEPER= 1000  FRICTION= 1000.0 SEED= 54
-PTARGET= 0.0 NPTTYPE= ISO
-SHOCKON= 0
-SHOCKSTART= 100000
-SHOCKDIR= 1
-UPARTICLE= 500.0 USHOCK= -4590.0 C0= 1300.0
-MDADAPT= 0
-GETHUG= 0 E0= -795.725  V0= 896.984864 P0= 0.083149
 }
diff --git a/examples/QUANTUM/LATTE/latte.in.other b/examples/QUANTUM/LATTE/latte.in.other
new file mode 100755
index 0000000000..5786bb6588
--- /dev/null
+++ b/examples/QUANTUM/LATTE/latte.in.other
@@ -0,0 +1,67 @@
+#General controls
+CONTROL{
+  XCONTROL= 1
+  BASISTYPE= NONORTHO
+  PARAMPATH= './'
+  SCLTYPE= TABLE
+  DEBUGON= 0
+  FERMIM= 6
+  CGORLIB= 1 CGTOL= 1.0e-6
+  KBT= 1.0
+  NORECS= 5
+  ENTROPYKIND= 1
+  PPOTON= 2 VDWON= 0
+  SPINON= 0 SPINTOL= 1.0e-4
+  ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-12
+  COULACC= 1.0e-6 COULCUT= -500.0 COULR1= 500.0
+  MAXSCF= 250
+  BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL
+  FULLQCONV= 1 QITER= 0
+  QMIX= 0.05 SPINMIX= 0.05 MDMIX= 0.05
+  #QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25
+  ORDERNMOL= 0
+  SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4
+  MSPARSE= 3000
+  LCNON= 0 LCNITER= 4 CHTOL= 0.01
+  SKIN= 1.0
+  RELAX= 0 RELAXTYPE= SD MAXITER= 100 RLXFTOL= 0.001
+  MDON= 1
+  PBCON= 1
+  RESTART= 0
+  CHARGE= 0
+  XBO= 1
+  XBODISON= 1
+  XBODISORDER= 5
+  NGPU= 2
+  KON= 0
+  COMPFORCE= 1
+  DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2
+  PPFITON=  0
+  ALLFITON= 0
+  PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6 
+  PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200
+  PARREP= 0
+  ER= 1.0
+  #DOKERNEL= T
+}
+
+MDCONTROL{
+MAXITER= 2000
+UDNEIGH= 1
+DT= 0.5
+TEMPERATURE= 1.0e-10 RNDIST= GAUSSIAN SEEDINIT= UNIFORM
+DUMPFREQ= 250
+RSFREQ= 500
+WRTFREQ= 1
+TOINITTEMP5= 1
+THERMPER= 500
+THERMRUN= 50000
+NVTON= 0 NPTON= 0 AVEPER= 1000  FRICTION= 1000.0 SEED= 54
+PTARGET= 0.0 NPTTYPE= ISO
+SHOCKON= 0
+SHOCKSTART= 100000
+SHOCKDIR= 1
+UPARTICLE= 500.0 USHOCK= -4590.0 C0= 1300.0
+MDADAPT= 0
+GETHUG= 0 E0= -795.725  V0= 896.984864 P0= 0.083149
+}
diff --git a/examples/QUANTUM/LATTE/latte_mdi.py b/examples/QUANTUM/LATTE/latte_mdi.py
index d6dc7dea89..7a7fa1b9e3 100644
--- a/examples/QUANTUM/LATTE/latte_mdi.py
+++ b/examples/QUANTUM/LATTE/latte_mdi.py
@@ -513,20 +513,20 @@ def evaluate():
     print("Calling LATTE ...")
     time1 = time.time()
 
-    print("flags_latte",c_flags_latte[0:6])
-    print("qm_natoms",c_qm_natoms.value)
+    #print("flags_latte",c_flags_latte[0:6])
+    #print("qm_natoms",c_qm_natoms.value)
     print("qm_coords",qm_coords)  
-    print("qm_types",qm_types)
-    print("qm_ntypes",c_qm_ntypes.value)
-    print("qm_mass",c_qm_mass[0:2])
-    print("boxlo",c_boxlo[0:3])
-    print("boxhi",c_boxhi[0:3]) 
-    print("xy",c_xy.value)
-    print("xz",c_xz.value)
-    print("yz",c_yz.value)
-    print("maxiter",c_maxiter.value)
-    print("timestep",c_timestep.value)
-    print("new_system",c_new_system.value)
+    #print("qm_types",qm_types)
+    #print("qm_ntypes",c_qm_ntypes.value)
+    #print("qm_mass",c_qm_mass[0:2])
+    #print("boxlo",c_boxlo[0:3])
+    #print("boxhi",c_boxhi[0:3]) 
+    #print("xy",c_xy.value)
+    #print("xz",c_xz.value)
+    #print("yz",c_yz.value)
+    #print("maxiter",c_maxiter.value)
+    #print("timestep",c_timestep.value)
+    #print("new_system",c_new_system.value)
  
     liblatte.\
       latte(c_flags_latte,byref(c_qm_natoms),qm_coords,
@@ -542,7 +542,7 @@ def evaluate():
     time2 = time.time()
     print("DONE LATTE",latte_error,time2-time1)
     print("PE",qm_pe)
-    print("FORCE",qm_forces)
+    #print("FORCE",qm_forces)
 
   # clear flags for all MDI commands for next QM evaluation