diff --git a/input/methods b/input/methods index 580bc02..9fbdc3c 100644 --- a/input/methods +++ b/input/methods @@ -1,5 +1,5 @@ # RHF UHF GHF ROHF - T F F T + T T T T # MP2 MP3 F F # CCD pCCD DCD CCSD CCSD(T) @@ -17,4 +17,4 @@ # G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh F F F F F F # Rtest Utest Gtest - T F F + T T T diff --git a/input/options b/input/options index 11eb331..979a4b1 100644 --- a/input/options +++ b/input/options @@ -1,5 +1,5 @@ # HF: maxSCF thresh DIIS guess mix shift stab search - 10000 0.0000001 5 1 0.0 0.0 F F + 10000 0.0000001 5 1 0.0 0.0 F F # MP: reg F # CC: maxSCF thresh DIIS diff --git a/test/methods.test b/test/methods.test new file mode 100644 index 0000000..9fbdc3c --- /dev/null +++ b/test/methods.test @@ -0,0 +1,20 @@ +# RHF UHF GHF ROHF + T T T T +# 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 G0F3 evGF3 + F F F F F +# G0W0 evGW qsGW SRG-qsGW ufG0W0 ufGW + F F F F F F +# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh + F F F F F F +# Rtest Utest Gtest + T T T diff --git a/test/mol.test b/test/mol.test new file mode 100644 index 0000000..aca599c --- /dev/null +++ b/test/mol.test @@ -0,0 +1,5 @@ +3 + +O 0.00000000 0.00000000 -0.06990256 +H 0.00000000 0.75753241 0.51843495 +H 0.00000000 -0.75753241 0.51843495 diff --git a/test/options.test b/test/options.test new file mode 100644 index 0000000..979a4b1 --- /dev/null +++ b/test/options.test @@ -0,0 +1,18 @@ +# HF: maxSCF thresh DIIS guess mix shift stab search + 10000 0.0000001 5 1 0.0 0.0 F F +# MP: reg + F +# CC: maxSCF thresh DIIS + 64 0.0000001 5 +# spin: TDA spin_conserved spin_flip + 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 + 10 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 diff --git a/test/run_test.sh b/test/run_test.sh new file mode 100755 index 0000000..c9af29d --- /dev/null +++ b/test/run_test.sh @@ -0,0 +1,6 @@ +#! /bin/bash + +cp ./methods.test ../input/methods +cp ./options.test ../input/options +cd .. +python3 PyDuck.py -x water -b 6-31g -m 1