added submission scripts

crhf_test/methods.default

@@ -1,22 +0,0 @@
-# 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

crhf_test/options.default

@@ -1,20 +0,0 @@
-# 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

crhf_test/run_test.sh

@@ -1,8 +0,0 @@
-#! /bin/bash
-
-cp ./methods.test ../input/methods
-cp ./options.test ../input/options
-basis=$2
-molecule=$1
-cd ..
-python3 PyDuck.py -x $molecule -b $basis -c 0 -m 1 --use_cap

submission_scripts/eta_scan.sh

@@ -0,0 +1,37 @@
+#!/bin/bash
+
+# Starting, ending, and step size
+eta_start=0.00005
+eta_end=0.007
+eta_step=0.00005
+
+# Job script name
+job_script="$QUACK_ROOT/crhf_test/submit_script_eta_scan.sh"
+
+# 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" > "$QUACK_ROOT/input/eta_opt.dat"
+
+    # Submit job and capture job ID
+    job_id=$(sbatch --parsable "$job_script")
+    echo "Submitted job $job_id"
+
+    # Wait for job to finish
+    while squeue -j "$job_id" > /dev/null 2>&1 && squeue -j "$job_id" | grep -q "$job_id"; do
+        sleep 10  # Check every 10 seconds
+    done
+
+    # Increase eta
+    eta=$(awk -v a="$eta" -v s="$eta_step" 'BEGIN {printf "%.6f", a + s}')
+done
+

submission_scripts/methods.test

@@ -13,7 +13,7 @@
 # G0F2 evGF2 qsGF2 ufGF2 G0F3 evGF3
   F    F     F     F    F    F
 # G0W0 evGW qsGW ufG0W0 ufGW 
-  F    F    F    F      F    
+  F    T    F    F      F    
 # G0T0pp evGTpp qsGTpp ufG0T0pp
   F      F      F      F
 # G0T0eh evGTeh qsGTeh

submission_scripts/options.test

@@ -1,5 +1,5 @@
 # HF: maxSCF thresh  DIIS guess mix shift stab search
-      1000    0.00000001 4    1     0.0 0.0   F    F
+      1000  0.00000001 5    1     0.0 0.0   F    F
 # MP: reg
       F
 # CC: maxSCF thresh   DIIS
@@ -9,7 +9,7 @@
 # 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 
+      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

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

submission_scripts/submit_script.sh

@@ -0,0 +1,12 @@
+#!/bin/bash
+#SBATCH --nodes=1
+#SBATCH --mem-per-cpu=32000
+ulimit -s unlimited
+source ~/.bashrc
+cp ./methods.test ../input/methods
+cp ./options.test ../input/options
+basis="aug-cc-pvtz+3s3p3d_N2"
+molecule="N2X"
+cp  ../cap_integrals/$basis ../int/CAP.dat
+cd ..
+python3.11 PyDuck.py -x $molecule -b $basis -c 0 -m 1 --use_local_basis

submission_scripts/submit_script_eta_scan.sh

@@ -0,0 +1,16 @@
+#!/bin/bash
+#SBATCH --job-name="eta_scan"
+#SBATCH --nodes=1
+#SBATCH --mem-per-cpu=32000
+
+ulimit -s unlimited
+source ~/.bashrc
+cp ./methods.test ../input/methods
+cp ./options.test ../input/options
+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