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https://github.com/pfloos/quack
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print GHF
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@ -1,19 +1,18 @@
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# RHF UHF GHF ROHF
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F T F F
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# MP2* MP3
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F F T F
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# MP2 MP3
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F F
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# CCD pCCD DCD CCSD CCSD(T)
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F F F F F
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# drCCD rCCD crCCD lCCD
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F F F F
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# CIS* CIS(D) CID CISD FCI
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# CIS CIS(D) CID CISD FCI
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F F F F F
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# phRPA* phRPAx* crRPA ppRPA
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# phRPA phRPAx crRPA ppRPA
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F F F F
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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# G0F2 evGF2 qsGF2 G0F3 evGF3
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F F F F F
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# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
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T F F F F F
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# G0T0pp* evGTpp* qsGTpp* G0T0eh evGTeh qsGTeh
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# G0W0 evGW qsGW SRG-qsGW ufG0W0 ufGW
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F F F F F F
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# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
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F F F F F F
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# * unrestricted version available
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@ -1,5 +1,5 @@
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# HF: maxSCF thresh DIIS guess mix_guess level_shift stability
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10000 0.000001 5 2 0.0 0.0 T
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1000 0.0000001 5 3 0.0 0.0 T
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# MP: reg
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F
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# CC: maxSCF thresh DIIS
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@ -42,7 +42,7 @@ subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
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double precision :: ET,ETaa,ETbb
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double precision :: EV,EVaa,EVbb
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double precision :: EJ,EJaaaa,EJaabb,EJbbaa,EJbbbb
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double precision :: Ex,Exaaaa,Exabba,Exbaab,Exbbbb
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double precision :: EK,EKaaaa,EKabba,EKbaab,EKbbbb
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double precision :: dipole(ncart)
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double precision,allocatable :: Jaa(:,:),Jbb(:,:)
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@ -139,7 +139,7 @@ subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
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write(*,*)
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write(*,*)'-----------------------------------------------------------------------------'
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write(*,'(1X,A1,1X,A3,1X,A1,1X,A16,1X,A1,1X,A16,1X,A1,1X,A16,1X,A1,1X,A10,1X,A1,1X)') &
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'|','#','|','E(GHF)','|','EJ(GHF)','|','Ex(GHF)','|','Conv','|'
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'|','#','|','E(GHF)','|','EJ(GHF)','|','EK(GHF)','|','Conv','|'
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write(*,*)'-----------------------------------------------------------------------------'
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do while(Conv > thresh .and. nSCF < maxSCF)
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@ -239,7 +239,7 @@ subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
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EV = EVaa + EVbb
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! Hartree energy: 16 terms?
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! Hartree energy
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EJaaaa = 0.5d0*trace_matrix(nBas,matmul(Paa,Jaa))
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EJaabb = 0.5d0*trace_matrix(nBas,matmul(Paa,Jbb))
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@ -250,21 +250,21 @@ subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
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! Exchange energy
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Exaaaa = 0.5d0*trace_matrix(nBas,matmul(Paa,Kaa))
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Exabba = 0.5d0*trace_matrix(nBas,matmul(Pab,Kba))
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Exbaab = 0.5d0*trace_matrix(nBas,matmul(Pba,Kab))
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Exbbbb = 0.5d0*trace_matrix(nBas,matmul(Pbb,Kbb))
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EKaaaa = 0.5d0*trace_matrix(nBas,matmul(Paa,Kaa))
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EKabba = 0.5d0*trace_matrix(nBas,matmul(Pab,Kba))
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EKbaab = 0.5d0*trace_matrix(nBas,matmul(Pba,Kab))
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EKbbbb = 0.5d0*trace_matrix(nBas,matmul(Pbb,Kbb))
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Ex = Exaaaa + Exabba + Exbaab + Exbbbb
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EK = EKaaaa + EKabba + EKbaab + EKbbbb
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! Total energy
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EHF = ET + EV + EJ + Ex
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EHF = ET + EV + EJ + EK
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! Dump results
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write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F16.10,1X,A1,1X,F16.10,1X,A1,1X,F10.6,1X,A1,1X)') &
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'|',nSCF,'|',EHF + ENuc,'|',EJ,'|',Ex,'|',Conv,'|'
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'|',nSCF,'|',EHF + ENuc,'|',EJ,'|',EK,'|',Conv,'|'
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end do
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write(*,*)'-----------------------------------------------------------------------------'
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@ -292,6 +292,6 @@ subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
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! Compute final GHF energy
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! call print_GHF(nBas,nO,S,e,c,ENuc,ET,EV,EJ,Ex,EHF,dipole)
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call print_GHF(nBas2,nO,e,C,ENuc,ET,EV,EJ,EK,EHF,dipole)
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end subroutine
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77
src/HF/print_GHF.f90
Normal file
77
src/HF/print_GHF.f90
Normal file
@ -0,0 +1,77 @@
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subroutine print_GHF(nBas,nO,eHF,cHF,ENuc,ET,EV,EJ,EK,EGHF,dipole)
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! Print one-electron energies and other stuff for GHF
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: nBas
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integer,intent(in) :: nO
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: cHF(nBas,nBas)
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: ET
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double precision,intent(in) :: EV
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double precision,intent(in) :: EJ
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double precision,intent(in) :: EK
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double precision,intent(in) :: EGHF
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double precision,intent(in) :: dipole(ncart)
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! Local variables
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integer :: ixyz
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integer :: HOMO
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integer :: LUMO
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double precision :: Gap
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! HOMO and LUMO
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HOMO = nO
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LUMO = HOMO + 1
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Gap = eHF(LUMO)-eHF(HOMO)
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! Dump results
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write(*,*)
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write(*,'(A50)') '-----------------------------------------'
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write(*,'(A32)') ' Summary '
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write(*,'(A50)') '-----------------------------------------'
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write(*,'(A32,1X,F16.10,A3)') ' One-electron energy: ',ET + EV,' au'
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write(*,'(A32,1X,F16.10,A3)') ' Kinetic energy: ',ET,' au'
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write(*,'(A32,1X,F16.10,A3)') ' Potential energy: ',EV,' au'
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write(*,'(A50)') '-----------------------------------------'
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write(*,'(A32,1X,F16.10,A3)') ' Two-electron energy: ',EJ + EK,' au'
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write(*,'(A32,1X,F16.10,A3)') ' Hartree energy: ',EJ,' au'
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write(*,'(A32,1X,F16.10,A3)') ' Exchange energy: ',EK,' au'
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write(*,'(A50)') '-----------------------------------------'
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write(*,'(A32,1X,F16.10,A3)') ' Electronic energy: ',EGHF,' au'
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write(*,'(A32,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au'
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write(*,'(A32,1X,F16.10,A3)') ' GHF energy: ',EGHF + ENuc,' au'
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write(*,'(A50)') '-----------------------------------------'
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write(*,'(A32,1X,F16.6,A3)') ' HF HOMO energy: ',eHF(HOMO)*HaToeV,' eV'
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write(*,'(A32,1X,F16.6,A3)') ' HF LUMO energy: ',eHF(LUMO)*HaToeV,' eV'
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write(*,'(A32,1X,F16.6,A3)') ' HF HOMO-LUMO gap : ',Gap*HaToeV,' eV'
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write(*,'(A50)') '-----------------------------------------'
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write(*,'(A35)') ' Dipole moment (Debye) '
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write(*,'(10X,4A10)') 'X','Y','Z','Tot.'
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write(*,'(10X,4F10.6)') (dipole(ixyz)*auToD,ixyz=1,ncart),norm2(dipole)*auToD
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write(*,'(A50)') '-----------------------------------------'
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write(*,*)
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! Print results
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A32)') 'MO coefficients'
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write(*,'(A50)') '---------------------------------------'
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call matout(nBas,nBas,cHF)
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write(*,*)
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A32)') 'MO energies'
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write(*,'(A50)') '---------------------------------------'
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call matout(nBas,1,eHF)
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write(*,*)
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end subroutine
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