diff --git a/crhf_test/.gitignore b/crhf_test/.gitignore deleted file mode 100644 index e69de29..0000000 diff --git a/crhf_test/methods.default b/crhf_test/methods.default deleted file mode 100644 index 907690d..0000000 --- a/crhf_test/methods.default +++ /dev/null @@ -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 diff --git a/crhf_test/options.default b/crhf_test/options.default deleted file mode 100644 index 1a1be58..0000000 --- a/crhf_test/options.default +++ /dev/null @@ -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 diff --git a/crhf_test/run_test.sh b/crhf_test/run_test.sh deleted file mode 100755 index c9b9a2b..0000000 --- a/crhf_test/run_test.sh +++ /dev/null @@ -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 $basis -c 0 -m 1 --use_cap diff --git a/submission_scripts/eta_scan.sh b/submission_scripts/eta_scan.sh new file mode 100755 index 0000000..df245dd --- /dev/null +++ b/submission_scripts/eta_scan.sh @@ -0,0 +1,37 @@ +#!/bin/bash + +# Starting, ending, and step size +eta_start=0.00005 +eta_end=0.007 +eta_step=0.00005 + +# Job script name +job_script="$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 + diff --git a/crhf_test/methods.test b/submission_scripts/methods.test similarity index 94% rename from crhf_test/methods.test rename to submission_scripts/methods.test index 3eb43ca..bcecaad 100644 --- a/crhf_test/methods.test +++ b/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 diff --git a/crhf_test/mol.test b/submission_scripts/mol.test similarity index 100% rename from crhf_test/mol.test rename to submission_scripts/mol.test diff --git a/crhf_test/options.test b/submission_scripts/options.test similarity index 85% rename from crhf_test/options.test rename to submission_scripts/options.test index ae5592e..3599b46 100644 --- a/crhf_test/options.test +++ b/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 diff --git a/submission_scripts/run_test.sh b/submission_scripts/run_test.sh new file mode 100755 index 0000000..390046a --- /dev/null +++ b/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 $basis -c 0 -m 1 --use_local_basis diff --git a/submission_scripts/submit_script.sh b/submission_scripts/submit_script.sh new file mode 100755 index 0000000..7c94fd2 --- /dev/null +++ b/submission_scripts/submit_script.sh @@ -0,0 +1,12 @@ +#!/bin/bash +#SBATCH --nodes=1 +#SBATCH --mem-per-cpu=32000 +ulimit -s unlimited +source ~/.bashrc +cp ./methods.test ../input/methods +cp ./options.test ../input/options +basis="aug-cc-pvtz+3s3p3d_N2" +molecule="N2X" +cp ../cap_integrals/$basis ../int/CAP.dat +cd .. +python3.11 PyDuck.py -x $molecule -b $basis -c 0 -m 1 --use_local_basis diff --git a/submission_scripts/submit_script_eta_scan.sh b/submission_scripts/submit_script_eta_scan.sh new file mode 100755 index 0000000..1bae999 --- /dev/null +++ b/submission_scripts/submit_script_eta_scan.sh @@ -0,0 +1,16 @@ +#!/bin/bash +#SBATCH --job-name="eta_scan" +#SBATCH --nodes=1 +#SBATCH --mem-per-cpu=32000 + +ulimit -s unlimited +source ~/.bashrc +cp ./methods.test ../input/methods +cp ./options.test ../input/options +basis="aug-cc-pvtz+3s3p3d_CO" +molecule="COX" +cp ../cap_integrals/$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