mirror of
https://github.com/pfloos/quack
synced 2024-12-22 04:14:26 +01:00
UG0F2
This commit is contained in:
parent
2d826d0f1e
commit
72470287f7
@ -6,12 +6,12 @@
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F F F F
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F F F F
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# drCCD rCCD lCCD pCCD
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# drCCD rCCD lCCD pCCD
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F F F F
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F F F F
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# CIS* CIS(D) CID CISD
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# CIS* CIS(D) CID CISD FCI
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F F F F
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F F F F F
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# RPA* RPAx* ppRPA
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# RPA* RPAx* ppRPA
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F F F
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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 T F F
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T F F F F
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# G0W0* evGW* qsGW*
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# G0W0* evGW* qsGW*
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F F F
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F F F
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# G0T0 evGT qsGT
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# G0T0 evGT qsGT
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@ -7,7 +7,7 @@
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# spin: TDA singlet triplet spin_conserved spin_flip
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# spin: TDA singlet triplet spin_conserved spin_flip
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F T T T T
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F T T T T
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# GF: maxSCF thresh DIIS n_diis lin eta renorm
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# GF: maxSCF thresh DIIS n_diis lin eta renorm
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256 0.00001 T 5 T 0.001 3
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256 0.00001 T 5 T 0.001 3
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# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
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# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
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256 0.00001 T 5 T 0.0 F F F F F
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256 0.00001 T 5 T 0.0 F F F F F
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# ACFDT: AC Kx XBS
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# ACFDT: AC Kx XBS
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@ -1,5 +1,5 @@
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10
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10
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Butadiene,^1A_g,CC3,aug-cc-pVTZ
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C 0.60673471 0.00000000 0.39936380
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C 0.60673471 0.00000000 0.39936380
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C -0.60673471 0.00000000 -0.39936380
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C -0.60673471 0.00000000 -0.39936380
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C 1.84223863 0.00000000 -0.11897388
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C 1.84223863 0.00000000 -0.11897388
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@ -9,4 +9,4 @@ H -0.48033933 0.00000000 -1.47579018
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H 1.99778057 0.00000000 -1.19009558
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H 1.99778057 0.00000000 -1.19009558
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H -1.99778057 0.00000000 1.19009558
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H -1.99778057 0.00000000 1.19009558
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H 2.71819794 0.00000000 0.51257105
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H 2.71819794 0.00000000 0.51257105
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H -2.71819794 0.00000000 -0.51257105
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H -2.71819794 0.00000000 -0.51257105
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31
src/CI/FCI.f90
Normal file
31
src/CI/FCI.f90
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@ -0,0 +1,31 @@
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subroutine FCI(nBas,nC,nO,nV,nR,ERI,e)
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! Perform a full configuration interaction calculation
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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,nC,nO,nV,nR
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double precision,intent(in) :: e(nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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! Local variables
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! Hello world
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write(*,*)
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write(*,*)'**********************************'
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write(*,*)'| Full Configuration Interaction |'
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write(*,*)'**********************************'
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write(*,*)
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! Form FCI vector
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! Form FCI matrix
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! Diagonalize FCI matrix
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end subroutine FCI
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122
src/GF/UG0F2.f90
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122
src/GF/UG0F2.f90
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@ -0,0 +1,122 @@
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subroutine UG0F2(BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, &
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S,ERI,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,eHF)
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! Perform unrestricted G0W0 calculation
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implicit none
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include 'parameters.h'
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include 'quadrature.h'
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! Input variables
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logical,intent(in) :: BSE
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logical,intent(in) :: TDA
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logical,intent(in) :: dBSE
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logical,intent(in) :: dTDA
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logical,intent(in) :: evDyn
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logical,intent(in) :: spin_conserved
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logical,intent(in) :: spin_flip
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logical,intent(in) :: linearize
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double precision,intent(in) :: eta
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integer,intent(in) :: nBas
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integer,intent(in) :: nC(nspin)
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integer,intent(in) :: nO(nspin)
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integer,intent(in) :: nV(nspin)
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integer,intent(in) :: nR(nspin)
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integer,intent(in) :: nS(nspin)
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: EUHF
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double precision,intent(in) :: S(nBas,nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: dipole_int_aa(nBas,nBas,ncart)
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double precision,intent(in) :: dipole_int_bb(nBas,nBas,ncart)
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double precision,intent(in) :: eHF(nBas,nspin)
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! Local variables
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integer :: is
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integer :: ispin
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double precision :: Ec(nsp)
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double precision :: EcBSE(nspin)
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double precision,allocatable :: SigC(:,:)
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double precision,allocatable :: Z(:,:)
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integer :: nS_aa,nS_bb,nS_sc
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double precision,allocatable :: eGF2lin(:,:)
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double precision,allocatable :: eGF2(:,:)
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! Output variables
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! Hello world
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write(*,*)
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write(*,*)'************************************************'
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write(*,*)'| One-shot G0F2 calculation |'
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write(*,*)'| *** Unrestricted version *** |'
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write(*,*)'************************************************'
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write(*,*)
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! TDA
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if(TDA) then
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write(*,*) 'Tamm-Dancoff approximation activated!'
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write(*,*)
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end if
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! Memory allocation
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nS_aa = nS(1)
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nS_bb = nS(2)
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nS_sc = nS_aa + nS_bb
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allocate(SigC(nBas,nspin),Z(nBas,nspin),eGF2(nBas,nspin),eGF2lin(nBas,nspin))
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!---------------------!
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! Compute self-energy !
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!---------------------!
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call unrestricted_self_energy_GF2_diag(nBas,nC,nO,nV,nR,eta,ERI_aaaa,ERI_aabb,ERI_bbbb,eHF,eGF2,SigC,Z)
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!-----------------------------------!
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! Solve the quasi-particle equation !
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!-----------------------------------!
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eGF2lin(:,:) = eHF(:,:) + Z(:,:)*SigC(:,:)
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if(linearize) then
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write(*,*) ' *** Quasiparticle energies obtained by linearization *** '
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write(*,*)
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eGF2(:,:) = eGF2lin(:,:)
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else
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! Find graphical solution of the QP equation
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print*,'!!! Graphical solution NYI for UG0F2 !!!'
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stop
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end if
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! Compute MP2 correlation energy
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call UMP2(nBas,nC,nO,nV,nR,ERI_aaaa,ERI_aabb,ERI_bbbb,ENuc,EUHF,eHF,Ec)
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! Dump results
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call print_UG0F2(nBas,nO,eHF,ENuc,EUHF,SigC,Z,eGF2,Ec)
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! Perform BSE calculation
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if(BSE) then
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print*,'!!! BSE2 NYI for UG0F2 !!!'
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end if
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end subroutine UG0F2
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73
src/GF/print_UG0F2.f90
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73
src/GF/print_UG0F2.f90
Normal file
@ -0,0 +1,73 @@
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subroutine print_UG0F2(nBas,nO,eHF,ENuc,EUHF,SigC,Z,eGF2,Ec)
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! Print one-electron energies and other stuff for G0W0
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implicit none
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include 'parameters.h'
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integer,intent(in) :: nBas
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integer,intent(in) :: nO(nspin)
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: EUHF
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double precision,intent(in) :: Ec(nsp)
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double precision,intent(in) :: eHF(nBas,nspin)
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double precision,intent(in) :: SigC(nBas,nspin)
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double precision,intent(in) :: Z(nBas,nspin)
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double precision,intent(in) :: eGF2(nBas,nspin)
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integer :: p
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integer :: ispin
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double precision :: HOMO(nspin)
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double precision :: LUMO(nspin)
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double precision :: Gap(nspin)
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! HOMO and LUMO
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do ispin=1,nspin
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if(nO(ispin) > 0) then
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HOMO(ispin) = eGF2(nO(ispin),ispin)
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LUMO(ispin) = eGF2(nO(ispin)+1,ispin)
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Gap(ispin) = LUMO(ispin) - HOMO(ispin)
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else
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HOMO(ispin) = 0d0
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LUMO(ispin) = eGF2(1,ispin)
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Gap(ispin) = 0d0
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end if
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end do
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! Dump results
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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write(*,*)' Unrestricted one-shot G0F2 calculation (eV)'
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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write(*,'(A1,A3,A1,A30,A1,A30,A1,A30,A1,A30,A1)') &
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'|',' ','|','e_HF ','|','Sig_c ','|','Z ','|','e_QP ','|'
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write(*,'(A1,A3,A1,2A15,A1,2A15,A1,2A15,A1,2A15,A1)') &
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'|','#','|','up ','dw ','|','up ','dw ','|','up ','dw ','|','up ','dw ','|'
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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do p=1,nBas
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write(*,'(A1,I3,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1)') &
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'|',p,'|',eHF(p,1)*HaToeV,eHF(p,2)*HaToeV,'|',SigC(p,1)*HaToeV,SigC(p,2)*HaToeV,'|', &
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Z(p,1),Z(p,2),'|',eGF2(p,1)*HaToeV,eGF2(p,2)*HaToeV,'|'
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enddo
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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write(*,'(2X,A30,F15.6,A3)') 'UG0F2 HOMO energy:',maxval(HOMO(:))*HaToeV,' eV'
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write(*,'(2X,A30,F15.6,A3)') 'UG0F2 LUMO energy:',minval(LUMO(:))*HaToeV,' eV'
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write(*,'(2X,A30,F15.6,A3)') 'UG0F2 HOMO-LUMO gap :',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV'
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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write(*,'(2X,A30,F15.6,A3)') ' UG0F2 total energy :',ENuc + EUHF + sum(Ec(:)),' au'
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write(*,'(2X,A30,F15.6,A3)') ' UG0F2 correlation energy:',sum(Ec(:)),' au'
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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write(*,*)
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end subroutine print_UG0F2
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@ -306,4 +306,12 @@ subroutine qsUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,
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deallocate(cp,P,F,Fp,J,K,SigC,SigCp,SigCm,Z,error,error_diis,F_diis)
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deallocate(cp,P,F,Fp,J,K,SigC,SigCp,SigCm,Z,error,error_diis,F_diis)
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! Perform BSE calculation
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if(BSE) then
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print*,'!!! BSE2 NYI for qsUGF2 !!!'
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end if
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end subroutine qsUGF2
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end subroutine qsUGF2
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@ -35,6 +35,8 @@ subroutine unrestricted_self_energy_GF2(nBas,nC,nO,nV,nR,eta,ERI_aa,ERI_ab,ERI_b
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! Compute self-energy |
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! Compute self-energy |
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!---------------------!
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!---------------------!
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SigC(:,:,:) = 0d0
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!----------------!
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!----------------!
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! Spin-up sector
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! Spin-up sector
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!----------------!
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!----------------!
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@ -35,6 +35,8 @@ subroutine unrestricted_self_energy_GF2_diag(nBas,nC,nO,nV,nR,eta,ERI_aa,ERI_ab,
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! Compute self-energy |
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! Compute self-energy |
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!---------------------!
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!---------------------!
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SigC(:,:) = 0d0
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!----------------!
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!----------------!
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! Spin-up sector
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! Spin-up sector
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!----------------!
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!----------------!
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@ -207,6 +207,8 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
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F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:) + SigCp(:,:)
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F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:) + SigCp(:,:)
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call matout(nBas,nBAs,SigCp)
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! Compute commutator and convergence criteria
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! Compute commutator and convergence criteria
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error = matmul(F,matmul(P,S)) - matmul(matmul(S,P),F)
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error = matmul(F,matmul(P,S)) - matmul(matmul(S,P),F)
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@ -11,7 +11,7 @@ program QuAcK
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logical :: doMP2,doMP3,doMP2F12
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logical :: doMP2,doMP3,doMP2F12
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logical :: doCCD,doDCD,doCCSD,doCCSDT
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logical :: doCCD,doDCD,doCCSD,doCCSDT
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logical :: do_drCCD,do_rCCD,do_lCCD,do_pCCD
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logical :: do_drCCD,do_rCCD,do_lCCD,do_pCCD
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logical :: doCIS,doCIS_D,doCID,doCISD
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logical :: doCIS,doCIS_D,doCID,doCISD,doFCI
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logical :: doRPA,doRPAx,doppRPA
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logical :: doRPA,doRPAx,doppRPA
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logical :: doADC
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logical :: doADC
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logical :: doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3
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logical :: doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3
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@ -89,6 +89,7 @@ program QuAcK
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double precision :: start_CIS ,end_CIS ,t_CIS
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double precision :: start_CIS ,end_CIS ,t_CIS
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double precision :: start_CID ,end_CID ,t_CID
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double precision :: start_CID ,end_CID ,t_CID
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double precision :: start_CISD ,end_CISD ,t_CISD
|
double precision :: start_CISD ,end_CISD ,t_CISD
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|
double precision :: start_FCI ,end_FCI ,t_FCI
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double precision :: start_RPA ,end_RPA ,t_RPA
|
double precision :: start_RPA ,end_RPA ,t_RPA
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double precision :: start_RPAx ,end_RPAx ,t_RPAx
|
double precision :: start_RPAx ,end_RPAx ,t_RPAx
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double precision :: start_ppRPA ,end_ppRPA ,t_ppRPA
|
double precision :: start_ppRPA ,end_ppRPA ,t_ppRPA
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@ -162,7 +163,7 @@ program QuAcK
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doMP2,doMP3,doMP2F12, &
|
doMP2,doMP3,doMP2F12, &
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doCCD,doDCD,doCCSD,doCCSDT, &
|
doCCD,doDCD,doCCSD,doCCSDT, &
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||||||
do_drCCD,do_rCCD,do_lCCD,do_pCCD, &
|
do_drCCD,do_rCCD,do_lCCD,do_pCCD, &
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||||||
doCIS,doCIS_D,doCID,doCISD, &
|
doCIS,doCIS_D,doCID,doCISD,doFCI, &
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||||||
doRPA,doRPAx,doppRPA, &
|
doRPA,doRPAx,doppRPA, &
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||||||
doG0F2,doevGF2,doqsGF2, &
|
doG0F2,doevGF2,doqsGF2, &
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||||||
doG0F3,doevGF3, &
|
doG0F3,doevGF3, &
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@ -812,8 +813,19 @@ program QuAcK
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if(doG0F2) then
|
if(doG0F2) then
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||||||
|
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||||||
call cpu_time(start_GF2)
|
call cpu_time(start_GF2)
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||||||
call G0F2(BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,linGF, &
|
|
||||||
eta_GF,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF)
|
if(unrestricted) then
|
||||||
|
|
||||||
|
call UG0F2(BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,linGF,eta_GF,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, &
|
||||||
|
S,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_aa,dipole_int_bb,eHF)
|
||||||
|
|
||||||
|
else
|
||||||
|
|
||||||
|
call G0F2(BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,linGF, &
|
||||||
|
eta_GF,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF)
|
||||||
|
|
||||||
|
end if
|
||||||
|
|
||||||
call cpu_time(end_GF2)
|
call cpu_time(end_GF2)
|
||||||
|
|
||||||
t_GF2 = end_GF2 - start_GF2
|
t_GF2 = end_GF2 - start_GF2
|
||||||
@ -1176,6 +1188,22 @@ program QuAcK
|
|||||||
|
|
||||||
end if
|
end if
|
||||||
|
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
! Compute FCI
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
|
||||||
|
if(doFCI) then
|
||||||
|
|
||||||
|
call cpu_time(start_FCI)
|
||||||
|
call FCI(nBas,nC,nO,nV,nR,ERI_MO,eHF)
|
||||||
|
call cpu_time(end_FCI)
|
||||||
|
|
||||||
|
t_FCI = end_FCI - start_FCI
|
||||||
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for FCI = ',t_FCI,' seconds'
|
||||||
|
write(*,*)
|
||||||
|
|
||||||
|
end if
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
! End of QuAcK
|
! End of QuAcK
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
|
|||||||
@ -2,7 +2,7 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
|
|||||||
doMP2,doMP3,doMP2F12, &
|
doMP2,doMP3,doMP2F12, &
|
||||||
doCCD,doDCD,doCCSD,doCCSDT, &
|
doCCD,doDCD,doCCSD,doCCSDT, &
|
||||||
do_drCCD,do_rCCD,do_lCCD,do_pCCD, &
|
do_drCCD,do_rCCD,do_lCCD,do_pCCD, &
|
||||||
doCIS,doCIS_D,doCID,doCISD, &
|
doCIS,doCIS_D,doCID,doCISD,doFCI, &
|
||||||
doRPA,doRPAx,doppRPA, &
|
doRPA,doRPAx,doppRPA, &
|
||||||
doG0F2,doevGF2,doqsGF2, &
|
doG0F2,doevGF2,doqsGF2, &
|
||||||
doG0F3,doevGF3, &
|
doG0F3,doevGF3, &
|
||||||
@ -20,7 +20,7 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
|
|||||||
logical,intent(out) :: doMP2,doMP3,doMP2F12
|
logical,intent(out) :: doMP2,doMP3,doMP2F12
|
||||||
logical,intent(out) :: doCCD,doDCD,doCCSD,doCCSDT
|
logical,intent(out) :: doCCD,doDCD,doCCSD,doCCSDT
|
||||||
logical,intent(out) :: do_drCCD,do_rCCD,do_lCCD,do_pCCD
|
logical,intent(out) :: do_drCCD,do_rCCD,do_lCCD,do_pCCD
|
||||||
logical,intent(out) :: doCIS,doCIS_D,doCID,doCISD
|
logical,intent(out) :: doCIS,doCIS_D,doCID,doCISD,doFCI
|
||||||
logical,intent(out) :: doRPA,doRPAx,doppRPA
|
logical,intent(out) :: doRPA,doRPAx,doppRPA
|
||||||
logical,intent(out) :: doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3
|
logical,intent(out) :: doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3
|
||||||
logical,intent(out) :: doG0W0,doevGW,doqsGW
|
logical,intent(out) :: doG0W0,doevGW,doqsGW
|
||||||
@ -60,6 +60,7 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
|
|||||||
doCIS_D = .false.
|
doCIS_D = .false.
|
||||||
doCID = .false.
|
doCID = .false.
|
||||||
doCISD = .false.
|
doCISD = .false.
|
||||||
|
doFCI = .false.
|
||||||
|
|
||||||
doRPA = .false.
|
doRPA = .false.
|
||||||
doRPAx = .false.
|
doRPAx = .false.
|
||||||
@ -118,11 +119,12 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
|
|||||||
! Read excited state methods
|
! Read excited state methods
|
||||||
|
|
||||||
read(1,*)
|
read(1,*)
|
||||||
read(1,*) answer1,answer2,answer3,answer4
|
read(1,*) answer1,answer2,answer3,answer4,answer5
|
||||||
if(answer1 == 'T') doCIS = .true.
|
if(answer1 == 'T') doCIS = .true.
|
||||||
if(answer2 == 'T') doCIS_D = .true.
|
if(answer2 == 'T') doCIS_D = .true.
|
||||||
if(answer3 == 'T') doCID = .true.
|
if(answer3 == 'T') doCID = .true.
|
||||||
if(answer4 == 'T') doCISD = .true.
|
if(answer4 == 'T') doCISD = .true.
|
||||||
|
if(answer5 == 'T') doFCI = .true.
|
||||||
if(doCIS_D) doCIS = .true.
|
if(doCIS_D) doCIS = .true.
|
||||||
|
|
||||||
read(1,*)
|
read(1,*)
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user