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https://github.com/pfloos/quack
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modifs HF prints
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@ -1,5 +1,5 @@
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# RHF UHF GHF ROHF
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# RHF UHF GHF ROHF
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F T F F
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F F T F
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# MP2 MP3
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# MP2 MP3
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F F
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F F
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# CCD pCCD DCD CCSD CCSD(T)
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# CCD pCCD DCD CCSD CCSD(T)
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@ -13,6 +13,6 @@
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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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F F F F F
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# G0W0 evGW qsGW SRG-qsGW ufG0W0 ufGW
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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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T F F F F F
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# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
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# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
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F F F F F F
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F F F F F F
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@ -1,5 +1,5 @@
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# HF: maxSCF thresh DIIS guess mix shift stab search
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# HF: maxSCF thresh DIIS guess mix shift stab search
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10000 0.00001 5 1 0.0 1.0 F T
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10000 0.0000001 5 2 0.0 0.0 T T
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# MP: reg
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# MP: reg
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F
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F
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# CC: maxSCF thresh DIIS
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# CC: maxSCF thresh DIIS
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@ -123,7 +123,7 @@ subroutine RHF_search(maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rN
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call phLR_A(ispin,.false.,nBas,nC,nO,nV,nR,nS,1d0,e,ERI_MO,Aph)
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call phLR_A(ispin,.false.,nBas,nC,nO,nV,nR,nS,1d0,e,ERI_MO,Aph)
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call phLR_B(ispin,.false.,nBas,nC,nO,nV,nR,nS,1d0,ERI_MO,Bph)
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call phLR_B(ispin,.false.,nBas,nC,nO,nV,nR,nS,1d0,ERI_MO,Bph)
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AB(:,:) = Aph(:,:) - Bph(:,:)
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AB(:,:) = Aph(:,:) + Bph(:,:)
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call diagonalize_matrix(nS,AB,Om)
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call diagonalize_matrix(nS,AB,Om)
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Om(:) = 2d0*Om(:)
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Om(:) = 2d0*Om(:)
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@ -37,7 +37,9 @@ subroutine print_GHF(nBas,nBas2,nO,e,C,P,ENuc,ET,EV,EJ,EK,EHF,dipole)
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double precision,allocatable :: Pba(:,:)
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double precision,allocatable :: Pba(:,:)
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double precision,allocatable :: Pbb(:,:)
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double precision,allocatable :: Pbb(:,:)
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double precision,external :: trace_matrix
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double precision,external :: trace_matrix
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logical :: dump_orb = .false.
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! HOMO and LUMO
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! HOMO and LUMO
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@ -117,13 +119,15 @@ subroutine print_GHF(nBas,nBas2,nO,e,C,P,ENuc,ET,EV,EJ,EK,EHF,dipole)
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! Print results
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! Print results
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write(*,'(A50)') '---------------------------------------'
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if(dump_orb) then
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write(*,'(A32)') 'MO coefficients'
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A32)') ' GHF orbital coefficients'
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call matout(nBas2,nBas2,c)
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write(*,'(A50)') '---------------------------------------'
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call matout(nBas2,nBas2,c)
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end if
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write(*,*)
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write(*,*)
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A32)') 'MO energies'
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write(*,'(A32)') ' GHF orbital energies'
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A50)') '---------------------------------------'
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call matout(nBas2,1,e)
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call matout(nBas2,1,e)
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write(*,*)
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write(*,*)
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@ -25,6 +25,9 @@ subroutine print_RHF(nBas,nO,eHF,cHF,ENuc,ET,EV,EJ,EK,ERHF,dipole)
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integer :: HOMO
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integer :: HOMO
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integer :: LUMO
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integer :: LUMO
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double precision :: Gap
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double precision :: Gap
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double precision :: S,S2
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logical :: dump_orb = .false.
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! HOMO and LUMO
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! HOMO and LUMO
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@ -32,8 +35,10 @@ subroutine print_RHF(nBas,nO,eHF,cHF,ENuc,ET,EV,EJ,EK,ERHF,dipole)
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LUMO = HOMO + 1
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LUMO = HOMO + 1
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Gap = eHF(LUMO)-eHF(HOMO)
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Gap = eHF(LUMO)-eHF(HOMO)
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! Dump results
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S2 = 0d0
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S = 0d0
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! Dump results
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write(*,*)
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write(*,*)
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write(*,'(A50)') '-----------------------------------------'
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write(*,'(A50)') '-----------------------------------------'
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@ -55,21 +60,26 @@ subroutine print_RHF(nBas,nO,eHF,cHF,ENuc,ET,EV,EJ,EK,ERHF,dipole)
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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 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(*,'(A32,1X,F16.6,A3)') ' HF HOMO-LUMO gap : ',Gap*HaToeV,' eV'
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write(*,'(A50)') '-----------------------------------------'
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write(*,'(A50)') '-----------------------------------------'
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write(*,'(A32,1X,F16.6)') ' S :',2d0*S+ 1d0
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write(*,'(A32,1X,F16.6)') ' <S**2> :',S2
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write(*,'(A50)') '-----------------------------------------'
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write(*,'(A35)') ' Dipole moment (Debye) '
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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,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(*,'(10X,4F10.4)') (dipole(ixyz)*auToD,ixyz=1,ncart),norm2(dipole)*auToD
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write(*,'(A50)') '-----------------------------------------'
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write(*,'(A50)') '-----------------------------------------'
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write(*,*)
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write(*,*)
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! Print results
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! Print results
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write(*,'(A50)') '---------------------------------------'
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if(dump_orb) then
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write(*,'(A32)') 'MO coefficients'
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A32)') ' RHF orbital coefficients'
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call matout(nBas,nBas,cHF)
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write(*,'(A50)') '---------------------------------------'
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call matout(nBas,nBas,cHF)
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end if
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write(*,*)
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write(*,*)
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A32)') 'MO energies'
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write(*,'(A32)') ' RHF orbital energies'
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A50)') '---------------------------------------'
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call matout(nBas,1,eHF)
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call matout(nBas,1,eHF)
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write(*,*)
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write(*,*)
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@ -5,6 +5,8 @@ subroutine print_UHF(nBas,nO,Ov,e,c,ENuc,ET,EV,EJ,Ex,EUHF,dipole)
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implicit none
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implicit none
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include 'parameters.h'
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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) :: nBas
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integer,intent(in) :: nO(nspin)
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integer,intent(in) :: nO(nspin)
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double precision,intent(in) :: Ov(nBas,nBas)
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double precision,intent(in) :: Ov(nBas,nBas)
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@ -18,6 +20,8 @@ subroutine print_UHF(nBas,nO,Ov,e,c,ENuc,ET,EV,EJ,Ex,EUHF,dipole)
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double precision,intent(in) :: EUHF
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double precision,intent(in) :: EUHF
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double precision,intent(in) :: dipole(ncart)
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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 :: ixyz
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integer :: ispin
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integer :: ispin
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double precision :: HOMO(nspin)
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double precision :: HOMO(nspin)
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@ -26,6 +30,8 @@ subroutine print_UHF(nBas,nO,Ov,e,c,ENuc,ET,EV,EJ,Ex,EUHF,dipole)
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double precision :: S_exact,S2_exact
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double precision :: S_exact,S2_exact
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double precision :: S,S2
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double precision :: S,S2
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logical :: dump_orb = .false.
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! HOMO and LUMO
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! HOMO and LUMO
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do ispin=1,nspin
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do ispin=1,nspin
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@ -97,21 +103,23 @@ subroutine print_UHF(nBas,nO,Ov,e,c,ENuc,ET,EV,EJ,Ex,EUHF,dipole)
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A45)') ' Dipole moment (Debye) '
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write(*,'(A45)') ' Dipole moment (Debye) '
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write(*,'(19X,4A10)') 'X','Y','Z','Tot.'
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write(*,'(19X,4A10)') 'X','Y','Z','Tot.'
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write(*,'(19X,4F10.6)') (dipole(ixyz)*auToD,ixyz=1,ncart),norm2(dipole)*auToD
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write(*,'(19X,4F10.4)') (dipole(ixyz)*auToD,ixyz=1,ncart),norm2(dipole)*auToD
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,*)
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write(*,*)
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! Print results
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! Print results
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write(*,'(A50)') '-----------------------------------------'
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if(dump_orb) then
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write(*,'(A50)') 'UHF spin-up orbital coefficients '
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write(*,'(A50)') '-----------------------------------------'
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write(*,'(A50)') '-----------------------------------------'
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write(*,'(A50)') 'UHF spin-up orbital coefficients '
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call matout(nBas,nBas,c(:,:,1))
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write(*,'(A50)') '-----------------------------------------'
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write(*,*)
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call matout(nBas,nBas,c(:,:,1))
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write(*,'(A50)') '-----------------------------------------'
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write(*,*)
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write(*,'(A50)') 'UHF spin-down orbital coefficients '
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write(*,'(A50)') '-----------------------------------------'
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write(*,'(A50)') '-----------------------------------------'
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write(*,'(A50)') 'UHF spin-down orbital coefficients '
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call matout(nBas,nBas,c(:,:,2))
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write(*,'(A50)') '-----------------------------------------'
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call matout(nBas,nBas,c(:,:,2))
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end if
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write(*,*)
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write(*,*)
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A50)') ' UHF spin-up orbital energies '
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write(*,'(A50)') ' UHF spin-up orbital energies '
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