submission scripts

submission_scripts/eta_scan.sh

@@ -6,7 +6,7 @@ eta_end=0.007
 eta_step=0.00005
 
 # Job script name
-job_script="$QUACK_ROOT/crhf_test/submit_script_eta_scan.sh"
+job_script="$QUACK_ROOT/submission_scripts/submit_script_eta_scan.sh"
 
 # Number format for eta
 format="%.6f"

submission_scripts/methods.default

@@ -0,0 +1,22 @@
+# RHF UHF GHF ROHF HFB cRHF 
+  F   F   F   F    F   F
+# MP2 MP3 
+  F   F   
+# CCD pCCD DCD CCSD CCSD(T) 
+  F   F    F   F    F
+# drCCD rCCD crCCD lCCD
+  F     F    F     F
+# CIS CIS(D) CID CISD FCI
+  F   F      F   F    F
+# phRPA phRPAx crRPA ppRPA 
+  F     F      F     F 
+# G0F2 evGF2 qsGF2 ufGF2 G0F3 evGF3
+  F    F     F     F    F    F
+# G0W0 evGW qsGW ufG0W0 ufGW
+  F    F    F    F      F
+# G0T0pp evGTpp qsGTpp ufG0T0pp
+  F      F      F      F
+# G0T0eh evGTeh qsGTeh
+  F      F      F
+# Rtest Utest Gtest
+  F     F     F

submission_scripts/methods.test

@@ -1,5 +1,5 @@
 # RHF UHF GHF ROHF HFB cRHF
-  F   F   F   F    F   T
+  T   F   F   F    F   F
 # MP2 MP3 
   F   F   
 # CCD pCCD DCD CCSD CCSD(T) 
@@ -13,7 +13,7 @@
 # G0F2 evGF2 qsGF2 ufGF2 G0F3 evGF3
   F    F     F     F    F    F
 # G0W0 evGW qsGW ufG0W0 ufGW 
-  F    T    F    F      F    
+  T    F    F    F      F    
 # G0T0pp evGTpp qsGTpp ufG0T0pp
   F      F      F      F
 # G0T0eh evGTeh qsGTeh

submission_scripts/mol.test

@@ -1,5 +0,0 @@
-3
-
-O    0.00000000            0.00000000           -0.06990256
-H    0.00000000            0.75753241            0.51843495
-H    0.00000000           -0.75753241            0.51843495

submission_scripts/options.default

@@ -0,0 +1,20 @@
+# HF: maxSCF thresh  DIIS guess mix shift stab search
+      256    0.00001 5    1     0.0 0.0   F    F
+# MP: reg
+      F
+# CC: maxSCF thresh   DIIS
+      64     0.00001  5
+# LR: TDA singlet triplet
+      F   T       T
+# GF: maxSCF thresh  DIIS lin eta renorm reg
+      256    0.00001 5    F   0.0 0      F
+# GW: maxSCF thresh  DIIS lin eta TDA_W reg
+      256    0.00001 5    F   0.0 F     F 
+# GT: maxSCF thresh  DIIS lin eta TDA_T reg
+      256    0.00001 5    F   0.0 F     F  
+# ACFDT: AC Kx  XBS
+         F  F   T
+# BSE: phBSE phBSE2 ppBSE dBSE dTDA
+       F     F      F     F    T    
+# HFB: temperature  sigma chem_pot_HF restart_HFB
+          0.05      1.00  T           F

submission_scripts/options.test

@@ -0,0 +1,20 @@
+# HF: maxSCF thresh  DIIS guess mix shift stab search
+      1000  0.00000001 3    1     0.0 0.0   F    F
+# MP: reg
+      F
+# CC: maxSCF thresh   DIIS
+      64     0.00001  5
+# LR: TDA singlet triplet
+      F   T       T
+# GF: maxSCF thresh  DIIS lin eta renorm reg
+      256    0.00001 5    F   0.0 0      F
+# GW: maxSCF thresh  DIIS lin eta TDA_W reg
+      256    0.00000001 5    F   0.0 F     F 
+# GT: maxSCF thresh  DIIS lin eta TDA_T reg
+      256    0.00001 5    F   0.0 F     F  
+# ACFDT: AC Kx  XBS
+         F  F   T
+# BSE: phBSE phBSE2 ppBSE dBSE dTDA
+       F     F      F     F    T    
+# HFB: temperature  sigma chem_pot_HF restart_HFB
+          0.05      1.00  T           F

submission_scripts/parallel_eta_scan.sh

@@ -0,0 +1,41 @@
+#!/bin/bash
+
+# Starting, ending, and step size
+eta_start=0.00005
+eta_end=0.007
+eta_step=0.00005
+
+# Job script name
+job_script="./parallel_submit_script_eta_scan.sh"
+cp -r $QUACK_ROOT/cap_integrals .
+cp -r $QUACK_ROOT/cap_data .
+cp -r $QUACK_ROOT/basis .
+cp -r $QUACK_ROOT/input .
+cp -r $QUACK_ROOT/mol .
+cp methods.test input/methods
+cp options.test input/options
+
+# Number format for eta
+format="%.6f"
+
+# Function to compare floating point values
+float_ge() { awk -v n1="$1" -v n2="$2" 'BEGIN {exit !(n1 >= n2)}'; }
+
+eta=$eta_start
+while float_ge "$eta_end" "$eta"; do
+
+    echo "Running with eta = $eta"
+
+    # Write eta to eta_opt.dat (adjust if more complex format is needed)
+    echo "$eta" > "./input/eta_opt.dat"
+
+    # Submit job and capture job ID
+    job_id=$(sbatch --parsable "$job_script")
+    echo "Submitted job $job_id"
+
+    sleep 10
+
+    # Increase eta
+    eta=$(awk -v a="$eta" -v s="$eta_step" 'BEGIN {printf "%.6f", a + s}')
+done
+

submission_scripts/parallel_submit_script_eta_scan.sh

@@ -0,0 +1,22 @@
+#!/bin/bash
+#SBATCH --job-name="eta_scan"
+#SBATCH --nodes=1
+#SBATCH --mem-per-cpu=32000
+
+ulimit -s unlimited
+source ~/.bashrc
+echo "$eta" > "$QUACK_ROOT/input/eta_opt.dat"
+workdir=workdir$eta
+mkdir $workdir
+cp -r input $workdir/input
+cp -r basis $workdir/basis
+cp -r cap_integrals $workdir/cap_integrals
+cap -r mol $workdir/mol
+cap -r cap_data $workdir/cap_data
+basis="aug-cc-pvtz+3s3p3d_CO"
+molecule="COX"
+cp  ../cap_integrals/$basis ../int/CAP.dat
+cd ..
+echo "eta = "
+cat ./input/eta_opt.dat
+python3.11 PyDuck.py -x $molecule -b $basis -c 0 -m 1 --use_local_basis --working_dir $working_dir

submission_scripts/run_test.sh

@@ -0,0 +1,9 @@
+#! /bin/bash
+
+cp ./methods.test ../input/methods
+cp ./options.test ../input/options
+basis=$2
+molecule=$1
+cp  ../cap_integrals/$basis ../int/CAP.dat
+cd ..
+python3.11 PyDuck.py -x $molecule -b $basis -c 0 -m 1 --use_local_basis