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dump test routine

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This commit is contained in:
Pierre-Francois Loos 2023-11-11 12:02:30 +01:00
parent c97b609a91
commit e212bd8666
6 changed files with 10 additions and 2 deletions
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4
input/methods
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@ -1,5 +1,5 @@
# RHF UHF GHF ROHF # RHF UHF GHF ROHF
F F F T T F F F
# MP2 MP3 # MP2 MP3
F F F F
# CCD pCCD DCD CCSD CCSD(T) # CCD pCCD DCD CCSD CCSD(T)
@ -17,4 +17,4 @@
# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh # G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
F F F F F F F F F F F F
# Rtest Utest Gtest # Rtest Utest Gtest
F F F T F F

2
src/HF/GHF.f90
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@ -300,6 +300,8 @@ subroutine GHF(doGtest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZN
if(doGtest) then if(doGtest) then
call dump_test_value('G','GHF energy',EHF)
end if end if
end subroutine end subroutine

2
src/HF/RHF.f90
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@ -204,6 +204,8 @@ subroutine RHF(doRtest,maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,r
! Print test values ! Print test values
if(doRtest) then if(doRtest) then
call dump_test_value('R','RHF energy',EHF)
end if end if

2
src/HF/ROHF.f90
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@ -247,6 +247,8 @@ subroutine ROHF(doRtest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,Z
if(doRtest) then if(doRtest) then
call dump_test_value('R','ROHF energy',EHF)
end if end if
end subroutine end subroutine

2
src/HF/UHF.f90
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@ -258,6 +258,8 @@ subroutine UHF(doUtest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZN
if(doUtest) then if(doUtest) then
call dump_test_value('U','UHF energy',EHF)
end if end if
end subroutine end subroutine

0
test/.gitignore vendored Normal file
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