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add ENuc in print of HF search

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This commit is contained in:
Pierre-Francois Loos 2023-11-06 11:57:09 +01:00
parent 2b5a08fd87
commit 8554099673
5 changed files with 9 additions and 9 deletions
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4
input/methods
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@ -1,5 +1,5 @@
# RHF UHF GHF ROHF # RHF UHF GHF ROHF
T F F F F T F F
# MP2 MP3 # MP2 MP3
F F F F
# CCD pCCD DCD CCSD CCSD(T) # CCD pCCD DCD CCSD CCSD(T)
@ -13,6 +13,6 @@
# G0F2 evGF2 qsGF2 G0F3 evGF3 # G0F2 evGF2 qsGF2 G0F3 evGF3
F F F F F F F F F F
# G0W0 evGW qsGW SRG-qsGW ufG0W0 ufGW # 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 # G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
F F F F F F F F F F F F

2
input/options
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@ -1,5 +1,5 @@
# HF: maxSCF thresh DIIS guess mix shift stab search # 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 # MP: reg
F F
# CC: maxSCF thresh DIIS # CC: maxSCF thresh DIIS

4
src/HF/GHF_search.f90
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@ -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)') '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)') '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(*,*)
write(*,'(1X,A40,1X,A10)') 'Which one would you like to follow?','[Exit:0]' write(*,'(1X,A40,1X,A10)') 'Which one would you like to follow?','[Exit:0]'
read(*,*) eig 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)') '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)') '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. unstab = .false.

4
src/HF/RHF_search.f90
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@ -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)') '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)') '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(*,*)
write(*,'(1X,A40,1X,A10)') 'Which one would you like to follow?','[Exit:0]' write(*,'(1X,A40,1X,A10)') 'Which one would you like to follow?','[Exit:0]'
read(*,*) eig 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)') '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)') '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. unstab = .false.

4
src/HF/UHF_search.f90
View File

@ -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)') '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)') '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(*,*)
write(*,'(1X,A40,1X,A10)') 'Which one would you like to follow?','[Exit:0]' write(*,'(1X,A40,1X,A10)') 'Which one would you like to follow?','[Exit:0]'
read(*,*) eig 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)') '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)') '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. unstab = .false.