diff --git a/input/methods b/input/methods index f5bef87..617d1fb 100644 --- a/input/methods +++ b/input/methods @@ -1,5 +1,5 @@ # RHF UHF KS MOM - F T F F + T T F F # MP2* MP3 MP2-F12 F F F # CCD CCSD CCSD(T) @@ -7,13 +7,13 @@ # drCCD rCCD lCCD pCCD F F F F # CIS* CIS(D) CID CISD - T F F F + F F F F # RPA* RPAx* ppRPA F F F # G0F2 evGF2 G0F3 evGF3 F F F F # G0W0* evGW* qsGW* - T F F + F F F # G0T0 evGT qsGT F F F # MCMP2 diff --git a/src/HF/print_RHF.f90 b/src/HF/print_RHF.f90 index 985333c..97c3437 100644 --- a/src/HF/print_RHF.f90 +++ b/src/HF/print_RHF.f90 @@ -39,21 +39,21 @@ subroutine print_RHF(nBas,nO,eHF,cHF,ENuc,ET,EV,EJ,EK,ERHF,dipole) write(*,'(A50)') '-----------------------------------------' write(*,'(A32)') ' Summary ' write(*,'(A50)') '-----------------------------------------' - write(*,'(A32,1X,F16.10)') ' One-electron energy = ',ET + EV - write(*,'(A32,1X,F16.10)') ' Kinetic energy = ',ET - write(*,'(A32,1X,F16.10)') ' Potential energy = ',EV + write(*,'(A32,1X,F16.10,A3)') ' One-electron energy: ',ET + EV,' au' + write(*,'(A32,1X,F16.10,A3)') ' Kinetic energy: ',ET,' au' + write(*,'(A32,1X,F16.10,A3)') ' Potential energy: ',EV,' au' write(*,'(A50)') '-----------------------------------------' - write(*,'(A32,1X,F16.10)') ' Two-electron energy = ',EJ + EK - write(*,'(A32,1X,F16.10)') ' Coulomb energy = ',EJ - write(*,'(A32,1X,F16.10)') ' Exchange energy = ',EK + write(*,'(A32,1X,F16.10,A3)') ' Two-electron energy: ',EJ + EK,' au' + write(*,'(A32,1X,F16.10,A3)') ' Coulomb energy: ',EJ,' au' + write(*,'(A32,1X,F16.10,A3)') ' Exchange energy: ',EK,' au' write(*,'(A50)') '-----------------------------------------' - write(*,'(A32,1X,F16.10)') ' Electronic energy = ',ERHF - write(*,'(A32,1X,F16.10)') ' Nuclear repulsion = ',ENuc - write(*,'(A32,1X,F16.10)') ' Hartree-Fock energy = ',ERHF + ENuc + write(*,'(A32,1X,F16.10,A3)') ' Electronic energy: ',ERHF,' au' + write(*,'(A32,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au' + write(*,'(A32,1X,F16.10,A3)') ' RHF energy: ',ERHF + ENuc,' au' write(*,'(A50)') '-----------------------------------------' - write(*,'(A36,F13.6)') ' HF HOMO energy (eV) = ',eHF(HOMO)*HaToeV - write(*,'(A36,F13.6)') ' HF LUMO energy (eV) = ',eHF(LUMO)*HaToeV - write(*,'(A36,F13.6)') ' HF HOMO-LUMO gap (eV) = ',Gap*HaToeV + write(*,'(A32,1X,F16.6,A3)') ' HF HOMO energy: ',eHF(HOMO)*HaToeV,' eV' + write(*,'(A32,1X,F16.6,A3)') ' HF LUMO energy: ',eHF(LUMO)*HaToeV,' eV' + write(*,'(A32,1X,F16.6,A3)') ' HF HOMO-LUMO gap : ',Gap*HaToeV,' eV' write(*,'(A50)') '-----------------------------------------' write(*,'(A35)') ' Dipole moment (Debye) ' write(*,'(10X,4A10)') 'X','Y','Z','Tot.' diff --git a/src/HF/print_UHF.f90 b/src/HF/print_UHF.f90 index 7f77473..5ca6230 100644 --- a/src/HF/print_UHF.f90 +++ b/src/HF/print_UHF.f90 @@ -82,18 +82,18 @@ subroutine print_UHF(nBas,nO,Ov,e,c,ENuc,ET,EV,EJ,Ex,EUHF,dipole) write(*,'(A40,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au' write(*,'(A40,1X,F16.10,A3)') ' UHF energy: ',EUHF + ENuc,' au' write(*,'(A60)') '-------------------------------------------------' - write(*,'(A40,F13.6,A3)') ' UHF HOMO a energy:',HOMO(1)*HatoeV,' eV' - write(*,'(A40,F13.6,A3)') ' UHF LUMO a energy:',LUMO(1)*HatoeV,' eV' - write(*,'(A40,F13.6,A3)') ' UHF HOMOa-LUMOa gap:',Gap(1)*HatoeV,' eV' + write(*,'(A40,1X,F16.6,A3)') ' UHF HOMO a energy:',HOMO(1)*HatoeV,' eV' + write(*,'(A40,1X,F16.6,A3)') ' UHF LUMO a energy:',LUMO(1)*HatoeV,' eV' + write(*,'(A40,1X,F16.6,A3)') ' UHF HOMOa-LUMOa gap:',Gap(1)*HatoeV,' eV' write(*,'(A60)') '-------------------------------------------------' - write(*,'(A40,F13.6,A3)') ' UHF HOMO b energy:',HOMO(2)*HatoeV,' eV' - write(*,'(A40,F13.6,A3)') ' UHF LUMO b energy:',LUMO(2)*HatoeV,' eV' - write(*,'(A40,F13.6,A3)') ' UHF HOMOb-LUMOb gap :',Gap(2)*HatoeV,' eV' + write(*,'(A40,1X,F16.6,A3)') ' UHF HOMO b energy:',HOMO(2)*HatoeV,' eV' + write(*,'(A40,1X,F16.6,A3)') ' UHF LUMO b energy:',LUMO(2)*HatoeV,' eV' + write(*,'(A40,1X,F16.6,A3)') ' UHF HOMOb-LUMOb gap :',Gap(2)*HatoeV,' eV' write(*,'(A60)') '-------------------------------------------------' - write(*,'(A40,F13.6)') ' S (exact) :',2d0*S_exact + 1d0 - write(*,'(A40,F13.6)') ' S :',2d0*S + 1d0 - write(*,'(A40,F13.6)') ' (exact) :',S2_exact - write(*,'(A40,F13.6)') ' :',S2 + write(*,'(A40,1X,F16.6)') ' S (exact) :',2d0*S_exact + 1d0 + write(*,'(A40,1X,F16.6)') ' S :',2d0*S + 1d0 + write(*,'(A40,1X,F16.6)') ' (exact) :',S2_exact + write(*,'(A40,1X,F16.6)') ' :',S2 write(*,'(A60)') '-------------------------------------------------' write(*,'(A45)') ' Dipole moment (Debye) ' write(*,'(19X,4A10)') 'X','Y','Z','Tot.'