From 8554099673edfb5d516fcebf5ec8b4e3a5c2f73d Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Mon, 6 Nov 2023 11:57:09 +0100 Subject: [PATCH] add ENuc in print of HF search --- input/methods | 4 ++-- input/options | 2 +- src/HF/GHF_search.f90 | 4 ++-- src/HF/RHF_search.f90 | 4 ++-- src/HF/UHF_search.f90 | 4 ++-- 5 files changed, 9 insertions(+), 9 deletions(-) diff --git a/input/methods b/input/methods index 65c9ae2..faa85b7 100644 --- a/input/methods +++ b/input/methods @@ -1,5 +1,5 @@ # RHF UHF GHF ROHF - T F F F + F T F F # MP2 MP3 F F # CCD pCCD DCD CCSD CCSD(T) @@ -13,6 +13,6 @@ # G0F2 evGF2 qsGF2 G0F3 evGF3 F F F F F # G0W0 evGW qsGW SRG-qsGW ufG0W0 ufGW - T F F F T F + F F F F F F # G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh F F F F F F diff --git a/input/options b/input/options index 015daa2..b430666 100644 --- a/input/options +++ b/input/options @@ -1,5 +1,5 @@ # HF: maxSCF thresh DIIS guess mix shift stab search - 1000 0.0000001 5 1 0.0 0.0 F F + 1000 0.0000001 5 1 0.0 0.0 F T # MP: reg F # CC: maxSCF thresh DIIS diff --git a/src/HF/GHF_search.f90 b/src/HF/GHF_search.f90 index b33c5b1..b9ce69d 100644 --- a/src/HF/GHF_search.f90 +++ b/src/HF/GHF_search.f90 @@ -167,7 +167,7 @@ subroutine GHF_search(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNu write(*,'(1X,A40,1X)') 'Too bad, GHF solution is unstable!' write(*,'(1X,A40,1X,F15.10,A3)') 'Largest negative eigenvalue:',Om(1),' au' - write(*,'(1X,A40,1X,F15.10,A3)') 'E(GHF) = ',EHF,' au' + write(*,'(1X,A40,1X,F15.10,A3)') 'E(GHF) = ',ENuc + EHF,' au' write(*,*) write(*,'(1X,A40,1X,A10)') 'Which one would you like to follow?','[Exit:0]' read(*,*) eig @@ -198,7 +198,7 @@ subroutine GHF_search(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNu write(*,'(1X,A40,1X)') 'Well done, GHF solution is stable!' write(*,'(1X,A40,1X,F15.10,A3)') 'Smallest eigenvalue: ',Om(1),' au' - write(*,'(1X,A40,1X,F15.10,A3)') 'E(GHF) = ',EHF,' au' + write(*,'(1X,A40,1X,F15.10,A3)') 'E(GHF) = ',ENuc + EHF,' au' unstab = .false. diff --git a/src/HF/RHF_search.f90 b/src/HF/RHF_search.f90 index d03a17b..144d47e 100644 --- a/src/HF/RHF_search.f90 +++ b/src/HF/RHF_search.f90 @@ -141,7 +141,7 @@ subroutine RHF_search(maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rN write(*,'(1X,A40,1X)') 'Too bad, RHF solution is unstable!' write(*,'(1X,A40,1X,F15.10,A3)') 'Largest negative eigenvalue:',Om(1),' au' - write(*,'(1X,A40,1X,F15.10,A3)') 'E(RHF) = ',EHF,' au' + write(*,'(1X,A40,1X,F15.10,A3)') 'E(RHF) = ',ENuc + EHF,' au' write(*,*) write(*,'(1X,A40,1X,A10)') 'Which one would you like to follow?','[Exit:0]' read(*,*) eig @@ -172,7 +172,7 @@ subroutine RHF_search(maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rN write(*,'(1X,A40,1X)') 'Well done, RHF solution is stable!' write(*,'(1X,A40,1X,F15.10,A3)') 'Smallest eigenvalue: ',Om(1),' au' - write(*,'(1X,A40,1X,F15.10,A3)') 'E(RHF) = ',EHF,' au' + write(*,'(1X,A40,1X,F15.10,A3)') 'E(RHF) = ',ENuc + EHF,' au' unstab = .false. diff --git a/src/HF/UHF_search.f90 b/src/HF/UHF_search.f90 index 1eb5d79..a83e19e 100644 --- a/src/HF/UHF_search.f90 +++ b/src/HF/UHF_search.f90 @@ -162,7 +162,7 @@ subroutine UHF_search(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNu write(*,'(1X,A40,1X)') 'Too bad, UHF solution is unstable!' write(*,'(1X,A40,1X,F15.10,A3)') 'Largest negative eigenvalue:',Om_sc(1),' au' - write(*,'(1X,A40,1X,F15.10,A3)') 'E(UHF) = ',EHF,' au' + write(*,'(1X,A40,1X,F15.10,A3)') 'E(UHF) = ',ENuc + EHF,' au' write(*,*) write(*,'(1X,A40,1X,A10)') 'Which one would you like to follow?','[Exit:0]' read(*,*) eig @@ -209,7 +209,7 @@ subroutine UHF_search(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNu write(*,'(1X,A40,1X)') 'Well done, UHF solution is stable!' write(*,'(1X,A40,1X,F15.10,A3)') 'Smallest eigenvalue: ',Om_sc(1),' au' - write(*,'(1X,A40,1X,F15.10,A3)') 'E(UHF) = ',EHF,' au' + write(*,'(1X,A40,1X,F15.10,A3)') 'E(UHF) = ',ENuc + EHF,' au' unstab = .false.