From 7a7f3888a218eee496dd0fad8f660724f1a1e02a Mon Sep 17 00:00:00 2001 From: pfloos Date: Wed, 15 Nov 2023 21:58:32 +0100 Subject: [PATCH] S components for UHF --- src/HF/print_GHF.f90 | 2 +- src/HF/print_ROHF.f90 | 18 +++--- src/HF/print_UHF.f90 | 141 +++++++++++++++++++++--------------------- 3 files changed, 82 insertions(+), 79 deletions(-) diff --git a/src/HF/print_GHF.f90 b/src/HF/print_GHF.f90 index cfc286a..0643a7f 100644 --- a/src/HF/print_GHF.f90 +++ b/src/HF/print_GHF.f90 @@ -190,7 +190,7 @@ subroutine print_GHF(nBas,nBas2,nO,eHF,C,P,S,ENuc,ET,EV,EJ,EK,EGHF,dipole) write(*,'(A50)') '---------------------------------------' write(*,'(A50)') ' GHF orbital energies (au) ' write(*,'(A50)') '---------------------------------------' - call matout(nBas2,1,eHF) + call vecout(nBas2,eHF) write(*,*) end subroutine diff --git a/src/HF/print_ROHF.f90 b/src/HF/print_ROHF.f90 index e818c3d..db970ad 100644 --- a/src/HF/print_ROHF.f90 +++ b/src/HF/print_ROHF.f90 @@ -1,4 +1,4 @@ -subroutine print_ROHF(nBas,nO,e,c,ENuc,ET,EV,EJ,Ex,EHF,dipole) +subroutine print_ROHF(nBas,nO,eHF,c,ENuc,ET,EV,EJ,Ex,EROHF,dipole) ! Print one- and two-electron energies and other stuff for RoHF calculation @@ -7,14 +7,14 @@ subroutine print_ROHF(nBas,nO,e,c,ENuc,ET,EV,EJ,Ex,EHF,dipole) integer,intent(in) :: nBas integer,intent(in) :: nO(nspin) - double precision,intent(in) :: e(nBas) + double precision,intent(in) :: eHF(nBas) double precision,intent(in) :: c(nBas,nBas) double precision,intent(in) :: ENuc double precision,intent(in) :: ET(nspin) double precision,intent(in) :: EV(nspin) double precision,intent(in) :: EJ(nsp) double precision,intent(in) :: Ex(nspin) - double precision,intent(in) :: EHF + double precision,intent(in) :: EROHF double precision,intent(in) :: dipole(ncart) integer :: ixyz @@ -28,16 +28,16 @@ subroutine print_ROHF(nBas,nO,e,c,ENuc,ET,EV,EJ,Ex,EHF,dipole) do ispin=1,nspin if(nO(ispin) > 0) then - HOMO(ispin) = e(nO(ispin)) + HOMO(ispin) = eHF(nO(ispin)) if(nO(ispin) < nBas) then - LUMO(ispin) = e(nO(ispin)+1) + LUMO(ispin) = eHF(nO(ispin)+1) else LUMO(ispin) = 0d0 end if Gap(ispin) = LUMO(ispin) - HOMO(ispin) else HOMO(ispin) = 0d0 - LUMO(ispin) = e(1) + LUMO(ispin) = eHF(1) Gap(ispin) = 0d0 end if end do @@ -73,9 +73,9 @@ subroutine print_ROHF(nBas,nO,e,c,ENuc,ET,EV,EJ,Ex,EHF,dipole) write(*,'(A40,1X,F16.10,A3)') ' Exchange a energy: ',Ex(1),' au' write(*,'(A40,1X,F16.10,A3)') ' Exchange b energy: ',Ex(2),' au' write(*,'(A60)') '-------------------------------------------------' - write(*,'(A40,1X,F16.10,A3)') ' Electronic energy: ',EHF,' au' + write(*,'(A40,1X,F16.10,A3)') ' Electronic energy: ',EROHF,' au' write(*,'(A40,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au' - write(*,'(A40,1X,F16.10,A3)') ' ROHF energy: ',EHF + ENuc,' au' + write(*,'(A40,1X,F16.10,A3)') ' ROHF energy: ',EROHF + ENuc,' au' write(*,'(A60)') '-------------------------------------------------' write(*,'(A40,1X,F16.6,A3)') ' ROHF HOMO a energy:',HOMO(1)*HatoeV,' eV' write(*,'(A40,1X,F16.6,A3)') ' ROHF LUMO a energy:',LUMO(1)*HatoeV,' eV' @@ -104,7 +104,7 @@ subroutine print_ROHF(nBas,nO,e,c,ENuc,ET,EV,EJ,Ex,EHF,dipole) write(*,'(A50)') '---------------------------------------' write(*,'(A50)') ' ROHF orbital energies (au) ' write(*,'(A50)') '---------------------------------------' - call matout(nBas,1,e) + call vecout(nBas,eHF) write(*,*) end subroutine diff --git a/src/HF/print_UHF.f90 b/src/HF/print_UHF.f90 index 38339e2..27fe49a 100644 --- a/src/HF/print_UHF.f90 +++ b/src/HF/print_UHF.f90 @@ -1,4 +1,4 @@ -subroutine print_UHF(nBas,nO,Ov,e,c,ENuc,ET,EV,EJ,Ex,EUHF,dipole) +subroutine print_UHF(nBas,nO,Ov,eHF,c,ENuc,ET,EV,EJ,Ex,EUHF,dipole) ! Print one- and two-electron energies and other stuff for UHF calculation @@ -10,7 +10,7 @@ subroutine print_UHF(nBas,nO,Ov,e,c,ENuc,ET,EV,EJ,Ex,EUHF,dipole) integer,intent(in) :: nBas integer,intent(in) :: nO(nspin) double precision,intent(in) :: Ov(nBas,nBas) - double precision,intent(in) :: e(nBas,nspin) + double precision,intent(in) :: eHF(nBas,nspin) double precision,intent(in) :: c(nBas,nBas,nspin) double precision,intent(in) :: ENuc double precision,intent(in) :: ET(nspin) @@ -27,8 +27,8 @@ subroutine print_UHF(nBas,nO,Ov,e,c,ENuc,ET,EV,EJ,Ex,EUHF,dipole) double precision :: HOMO(nspin) double precision :: LUMO(nspin) double precision :: Gap(nspin) - double precision :: S_exact,S2_exact - double precision :: S,S2 + double precision :: Sx,Sy,Sz + double precision :: Sx2,Sy2,Sz2 logical :: dump_orb = .false. @@ -36,100 +36,103 @@ subroutine print_UHF(nBas,nO,Ov,e,c,ENuc,ET,EV,EJ,Ex,EUHF,dipole) do ispin=1,nspin if(nO(ispin) > 0) then - HOMO(ispin) = e(nO(ispin),ispin) + HOMO(ispin) = eHF(nO(ispin),ispin) if(nO(ispin) < nBas) then - LUMO(ispin) = e(nO(ispin)+1,ispin) + LUMO(ispin) = eHF(nO(ispin)+1,ispin) else LUMO(ispin) = 0d0 end if Gap(ispin) = LUMO(ispin) - HOMO(ispin) else HOMO(ispin) = 0d0 - LUMO(ispin) = e(1,ispin) + LUMO(ispin) = eHF(1,ispin) Gap(ispin) = 0d0 end if end do - S2_exact = dble(nO(1) - nO(2))/2d0*(dble(nO(1) - nO(2))/2d0 + 1d0) - S2 = S2_exact + nO(2) - sum(matmul(transpose(c(:,1:nO(1),1)),matmul(Ov,c(:,1:nO(2),2)))**2) - - S_exact = 0.5d0*dble(nO(1) - nO(2)) - S = -0.5d0 + 0.5d0*sqrt(1d0 + 4d0*S2) + Sz = 0.5d0*dble(nO(1) - nO(2)) +! print*,Sz*(Sz+1d0) + nO(2) - sum(matmul(transpose(c(:,1:nO(1),1)),matmul(Ov,c(:,1:nO(2),2)))**2) + Sx2 = 0.25d0*dble(nO(1) - nO(2)) + 0.5d0*nO(2) - 0.5d0*sum(matmul(transpose(c(:,1:nO(1),1)),matmul(Ov,c(:,1:nO(2),2)))**2) + Sy2 = 0.25d0*dble(nO(1) - nO(2)) + 0.5d0*nO(2) - 0.5d0*sum(matmul(transpose(c(:,1:nO(1),1)),matmul(Ov,c(:,1:nO(2),2)))**2) + Sz2 = 0.25d0*dble(nO(1) - nO(2))**2 ! Dump results write(*,*) - write(*,'(A60)') '-------------------------------------------------' - write(*,'(A40)') ' Summary ' - write(*,'(A60)') '-------------------------------------------------' - write(*,'(A40,1X,F16.10,A3)') ' One-electron energy: ',sum(ET(:)) + sum(EV(:)),' au' - write(*,'(A40,1X,F16.10,A3)') ' One-electron a energy: ',ET(1) + EV(1),' au' - write(*,'(A40,1X,F16.10,A3)') ' One-electron b energy: ',ET(2) + EV(2),' au' - write(*,'(A40,1X,F16.10,A3)') ' Kinetic energy: ',sum(ET(:)),' au' - write(*,'(A40,1X,F16.10,A3)') ' Kinetic a energy: ',ET(1),' au' - write(*,'(A40,1X,F16.10,A3)') ' Kinetic b energy: ',ET(2),' au' - write(*,'(A40,1X,F16.10,A3)') ' Potential energy: ',sum(EV(:)),' au' - write(*,'(A40,1X,F16.10,A3)') ' Potential a energy: ',EV(1),' au' - write(*,'(A40,1X,F16.10,A3)') ' Potential b energy: ',EV(2),' au' - write(*,'(A60)') '-------------------------------------------------' - write(*,'(A40,1X,F16.10,A3)') ' Two-electron energy: ',sum(EJ(:)) + sum(Ex(:)),' au' - write(*,'(A40,1X,F16.10,A3)') ' Two-electron aa energy: ',EJ(1) + Ex(1),' au' - write(*,'(A40,1X,F16.10,A3)') ' Two-electron ab energy: ',EJ(2),' au' - write(*,'(A40,1X,F16.10,A3)') ' Two-electron bb energy: ',EJ(3) + Ex(2),' au' - write(*,'(A40,1X,F16.10,A3)') ' Hartree energy: ',sum(EJ(:)),' au' - write(*,'(A40,1X,F16.10,A3)') ' Hartree aa energy: ',EJ(1),' au' - write(*,'(A40,1X,F16.10,A3)') ' Hartree ab energy: ',EJ(2),' au' - write(*,'(A40,1X,F16.10,A3)') ' Hartree bb energy: ',EJ(3),' au' - write(*,'(A40,1X,F16.10,A3)') ' Exchange energy: ',sum(Ex(:)),' au' - write(*,'(A40,1X,F16.10,A3)') ' Exchange a energy: ',Ex(1),' au' - write(*,'(A40,1X,F16.10,A3)') ' Exchange b energy: ',Ex(2),' au' - write(*,'(A60)') '-------------------------------------------------' - write(*,'(A40,1X,F16.10,A3)') ' Electronic energy: ',EUHF,' au' - write(*,'(A40,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au' - write(*,'(A40,1X,F16.10,A3)') ' UHF energy: ',EUHF + ENuc,' au' - write(*,'(A60)') '-------------------------------------------------' - write(*,'(A40,1X,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(*,'(A40,1X,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(*,'(A40,1X,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(*,'(A60)') '---------------------------------------------' + write(*,'(A40)') ' Summary ' + write(*,'(A60)') '---------------------------------------------' + write(*,'(A40,1X,F16.10,A3)') ' One-electron energy = ',sum(ET(:)) + sum(EV(:)),' au' + write(*,'(A40,1X,F16.10,A3)') ' One-electron a energy = ',ET(1) + EV(1),' au' + write(*,'(A40,1X,F16.10,A3)') ' One-electron b energy = ',ET(2) + EV(2),' au' + write(*,'(A40,1X,F16.10,A3)') ' Kinetic energy = ',sum(ET(:)),' au' + write(*,'(A40,1X,F16.10,A3)') ' Kinetic a energy = ',ET(1),' au' + write(*,'(A40,1X,F16.10,A3)') ' Kinetic b energy = ',ET(2),' au' + write(*,'(A40,1X,F16.10,A3)') ' Potential energy = ',sum(EV(:)),' au' + write(*,'(A40,1X,F16.10,A3)') ' Potential a energy = ',EV(1),' au' + write(*,'(A40,1X,F16.10,A3)') ' Potential b energy = ',EV(2),' au' + write(*,'(A60)') '---------------------------------------------' + write(*,'(A40,1X,F16.10,A3)') ' Two-electron energy = ',sum(EJ(:)) + sum(Ex(:)),' au' + write(*,'(A40,1X,F16.10,A3)') ' Two-electron aa energy = ',EJ(1) + Ex(1),' au' + write(*,'(A40,1X,F16.10,A3)') ' Two-electron ab energy = ',EJ(2),' au' + write(*,'(A40,1X,F16.10,A3)') ' Two-electron bb energy = ',EJ(3) + Ex(2),' au' + write(*,'(A40,1X,F16.10,A3)') ' Hartree energy = ',sum(EJ(:)),' au' + write(*,'(A40,1X,F16.10,A3)') ' Hartree aa energy = ',EJ(1),' au' + write(*,'(A40,1X,F16.10,A3)') ' Hartree ab energy = ',EJ(2),' au' + write(*,'(A40,1X,F16.10,A3)') ' Hartree bb energy = ',EJ(3),' au' + write(*,'(A40,1X,F16.10,A3)') ' Exchange energy = ',sum(Ex(:)),' au' + write(*,'(A40,1X,F16.10,A3)') ' Exchange a energy = ',Ex(1),' au' + write(*,'(A40,1X,F16.10,A3)') ' Exchange b energy = ',Ex(2),' au' + write(*,'(A60)') '---------------------------------------------' + write(*,'(A40,1X,F16.10,A3)') ' Electronic energy = ',EUHF,' au' + write(*,'(A40,1X,F16.10,A3)') ' Nuclear repulsion = ',ENuc,' au' + write(*,'(A40,1X,F16.10,A3)') ' UHF energy = ',EUHF + ENuc,' au' + write(*,'(A60)') '---------------------------------------------' + write(*,'(A40,1X,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(*,'(A40,1X,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(*,'(A40,1X,F10.6)') ' = ',Sx + write(*,'(A40,1X,F10.6)') ' = ',Sy + write(*,'(A40,1X,F10.6)') ' = ',Sz + write(*,'(A40,1X,F10.6)') ' = ',Sx2 + write(*,'(A40,1X,F10.6)') ' = ',Sy2 + write(*,'(A40,1X,F10.6)') ' = ',Sz2 + write(*,'(A40,1X,F10.6)') ' = ',Sx2+Sy2+Sz2 + write(*,'(A60)') '---------------------------------------------' write(*,'(A45)') ' Dipole moment (Debye) ' write(*,'(19X,4A10)') 'X','Y','Z','Tot.' write(*,'(19X,4F10.4)') (dipole(ixyz)*auToD,ixyz=1,ncart),norm2(dipole)*auToD - write(*,'(A60)') '-------------------------------------------------' + write(*,'(A60)') '---------------------------------------------' write(*,*) ! Print results if(dump_orb) then - write(*,'(A50)') '-----------------------------------------' - write(*,'(A50)') 'UHF spin-up orbital coefficients ' - write(*,'(A50)') '-----------------------------------------' + write(*,'(A40)') '-----------------------------------------' + write(*,'(A40)') 'UHF spin-up orbital coefficients ' + write(*,'(A40)') '-----------------------------------------' call matout(nBas,nBas,c(:,:,1)) write(*,*) - write(*,'(A50)') '-----------------------------------------' - write(*,'(A50)') 'UHF spin-down orbital coefficients ' - write(*,'(A50)') '-----------------------------------------' + write(*,'(A40)') '-----------------------------------------' + write(*,'(A40)') 'UHF spin-down orbital coefficients ' + write(*,'(A40)') '-----------------------------------------' call matout(nBas,nBas,c(:,:,2)) write(*,*) end if - write(*,'(A50)') '---------------------------------------' - write(*,'(A50)') ' UHF spin-up orbital energies ' - write(*,'(A50)') '---------------------------------------' - call matout(nBas,1,e(:,1)) + write(*,'(A40)') '---------------------------------------' + write(*,'(A40)') ' UHF spin-up orbital energies ' + write(*,'(A40)') '---------------------------------------' + call vecout(nBas,eHF(:,1)) write(*,*) - write(*,'(A50)') '---------------------------------------' - write(*,'(A50)') ' UHF spin-down orbital energies ' - write(*,'(A50)') '---------------------------------------' - call matout(nBas,1,e(:,2)) + write(*,'(A40)') '---------------------------------------' + write(*,'(A40)') ' UHF spin-down orbital energies ' + write(*,'(A40)') '---------------------------------------' + call vecout(nBas,eHF(:,2)) write(*,*) end subroutine