From e212bd8666c7ab5526259223bb97f51146a8bc31 Mon Sep 17 00:00:00 2001 From: pfloos Date: Sat, 11 Nov 2023 12:02:30 +0100 Subject: [PATCH] dump test routine --- input/methods | 4 ++-- src/HF/GHF.f90 | 2 ++ src/HF/RHF.f90 | 2 ++ src/HF/ROHF.f90 | 2 ++ src/HF/UHF.f90 | 2 ++ test/.gitignore | 0 6 files changed, 10 insertions(+), 2 deletions(-) create mode 100644 test/.gitignore diff --git a/input/methods b/input/methods index 3e19c6f..f20b2ff 100644 --- a/input/methods +++ b/input/methods @@ -1,5 +1,5 @@ # RHF UHF GHF ROHF - F F F T + T F F F # 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 - F F F + T F F diff --git a/src/HF/GHF.f90 b/src/HF/GHF.f90 index a32dcc7..e2131bf 100644 --- a/src/HF/GHF.f90 +++ b/src/HF/GHF.f90 @@ -300,6 +300,8 @@ subroutine GHF(doGtest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZN if(doGtest) then + call dump_test_value('G','GHF energy',EHF) + end if end subroutine diff --git a/src/HF/RHF.f90 b/src/HF/RHF.f90 index 96cd7f2..477f823 100644 --- a/src/HF/RHF.f90 +++ b/src/HF/RHF.f90 @@ -204,6 +204,8 @@ subroutine RHF(doRtest,maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,r ! Print test values if(doRtest) then + + call dump_test_value('R','RHF energy',EHF) end if diff --git a/src/HF/ROHF.f90 b/src/HF/ROHF.f90 index f37b853..2606c25 100644 --- a/src/HF/ROHF.f90 +++ b/src/HF/ROHF.f90 @@ -247,6 +247,8 @@ subroutine ROHF(doRtest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,Z if(doRtest) then + call dump_test_value('R','ROHF energy',EHF) + end if end subroutine diff --git a/src/HF/UHF.f90 b/src/HF/UHF.f90 index 89e8539..0d6791c 100644 --- a/src/HF/UHF.f90 +++ b/src/HF/UHF.f90 @@ -258,6 +258,8 @@ subroutine UHF(doUtest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZN if(doUtest) then + call dump_test_value('U','UHF energy',EHF) + end if end subroutine diff --git a/test/.gitignore b/test/.gitignore new file mode 100644 index 0000000..e69de29