mirror of
https://github.com/pfloos/quack
synced 2024-12-22 20:34:46 +01:00
print ROHF
This commit is contained in:
parent
8ffa4ff1a8
commit
4e057b71f5
@ -1,5 +1,5 @@
|
|||||||
# RHF UHF ROHF RMOM UMOM KS
|
# RHF UHF ROHF RMOM UMOM KS
|
||||||
T F T F F F
|
F F T F F F
|
||||||
# MP2* MP3
|
# MP2* MP3
|
||||||
F F
|
F F
|
||||||
# CCD pCCD DCD CCSD CCSD(T)
|
# CCD pCCD DCD CCSD CCSD(T)
|
||||||
|
@ -238,7 +238,7 @@ subroutine ROHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc
|
|||||||
|
|
||||||
! Compute final UHF energy
|
! Compute final UHF energy
|
||||||
|
|
||||||
! call dipole_moment(nBas,P(:,:,1)+P(:,:,2),nNuc,ZNuc,rNuc,dipole_int,dipole)
|
call dipole_moment(nBas,Ptot,nNuc,ZNuc,rNuc,dipole_int,dipole)
|
||||||
! call print_ROHF(nBas,nO,S,e,c,ENuc,ET,EV,EJ,Ex,EHF,dipole)
|
call print_ROHF(nBas,nO,S,e,c,ENuc,ET,EV,EJ,Ex,EHF,dipole)
|
||||||
|
|
||||||
end subroutine
|
end subroutine
|
||||||
|
117
src/HF/print_ROHF.f90
Normal file
117
src/HF/print_ROHF.f90
Normal file
@ -0,0 +1,117 @@
|
|||||||
|
subroutine print_ROHF(nBas,nO,Ov,e,c,ENuc,ET,EV,EJ,Ex,EHF,dipole)
|
||||||
|
|
||||||
|
! Print one- and two-electron energies and other stuff for RoHF calculation
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
include 'parameters.h'
|
||||||
|
|
||||||
|
integer,intent(in) :: nBas
|
||||||
|
integer,intent(in) :: nO(nspin)
|
||||||
|
double precision,intent(in) :: Ov(nBas,nBas)
|
||||||
|
double precision,intent(in) :: e(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) :: dipole(ncart)
|
||||||
|
|
||||||
|
integer :: ixyz
|
||||||
|
integer :: ispin
|
||||||
|
double precision :: HOMO(nspin)
|
||||||
|
double precision :: LUMO(nspin)
|
||||||
|
double precision :: Gap(nspin)
|
||||||
|
double precision :: S_exact,S2_exact
|
||||||
|
double precision :: S,S2
|
||||||
|
|
||||||
|
! HOMO and LUMO
|
||||||
|
|
||||||
|
do ispin=1,nspin
|
||||||
|
if(nO(ispin) > 0) then
|
||||||
|
HOMO(ispin) = e(nO(ispin))
|
||||||
|
if(nO(ispin) < nBas) then
|
||||||
|
LUMO(ispin) = e(nO(ispin)+1)
|
||||||
|
else
|
||||||
|
LUMO(ispin) = 0d0
|
||||||
|
end if
|
||||||
|
Gap(ispin) = LUMO(ispin) - HOMO(ispin)
|
||||||
|
else
|
||||||
|
HOMO(ispin) = 0d0
|
||||||
|
LUMO(ispin) = e(1)
|
||||||
|
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))),matmul(Ov,c(:,1:nO(2))))**2)
|
||||||
|
|
||||||
|
S_exact = 0.5d0*dble(nO(1) - nO(2))
|
||||||
|
S = -0.5d0 + 0.5d0*sqrt(1d0 + 4d0*S2)
|
||||||
|
|
||||||
|
! 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: ',EHF,' au'
|
||||||
|
write(*,'(A40,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au'
|
||||||
|
write(*,'(A40,1X,F16.10,A3)') ' UHF energy: ',EHF + 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)') ' <S**2> (exact) :',S2_exact
|
||||||
|
write(*,'(A40,1X,F16.6)') ' <S**2> :',S2
|
||||||
|
write(*,'(A60)') '-------------------------------------------------'
|
||||||
|
write(*,'(A45)') ' Dipole moment (Debye) '
|
||||||
|
write(*,'(19X,4A10)') 'X','Y','Z','Tot.'
|
||||||
|
write(*,'(19X,4F10.6)') (dipole(ixyz)*auToD,ixyz=1,ncart),norm2(dipole)*auToD
|
||||||
|
write(*,'(A60)') '-------------------------------------------------'
|
||||||
|
write(*,*)
|
||||||
|
|
||||||
|
! Print results
|
||||||
|
|
||||||
|
write(*,'(A50)') '-----------------------------------------'
|
||||||
|
write(*,'(A50)') 'ROHF orbital coefficients '
|
||||||
|
write(*,'(A50)') '-----------------------------------------'
|
||||||
|
call matout(nBas,nBas,c)
|
||||||
|
write(*,*)
|
||||||
|
write(*,'(A50)') '---------------------------------------'
|
||||||
|
write(*,'(A50)') ' ROHF orbital energies '
|
||||||
|
write(*,'(A50)') '---------------------------------------'
|
||||||
|
call matout(nBas,1,e)
|
||||||
|
write(*,*)
|
||||||
|
|
||||||
|
end subroutine
|
Loading…
Reference in New Issue
Block a user