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https://github.com/pfloos/quack
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experimenting with QP_roots
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parent
b09cff2ff7
commit
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@ -2,4 +2,4 @@
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2 7 7 0 0
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2 7 7 0 0
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# Znuc x y z
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# Znuc x y z
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N 0. 0. 0.
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N 0. 0. 0.
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N 0. 0. 2.072
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N 0. 0. 2.0
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36
input/basis
36
input/basis
@ -1,18 +1,30 @@
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1 3
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1 6
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S 3
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S 3
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1 13.0100000 0.0196850
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1 33.8700000 0.0060680
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2 1.9620000 0.1379770
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2 5.0950000 0.0453080
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3 0.4446000 0.4781480
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3 1.1590000 0.2028220
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S 1
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S 1
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1 0.1220000 1.0000000
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1 0.3258000 1.0000000
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S 1
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1 0.1027000 1.0000000
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P 1
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P 1
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1 0.7270000 1.0000000
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1 1.4070000 1.0000000
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2 3
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P 1
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1 0.3880000 1.0000000
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D 1
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1 1.0570000 1.0000000
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2 6
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S 3
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S 3
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1 13.0100000 0.0196850
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1 33.8700000 0.0060680
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2 1.9620000 0.1379770
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2 5.0950000 0.0453080
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3 0.4446000 0.4781480
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3 1.1590000 0.2028220
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S 1
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S 1
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1 0.1220000 1.0000000
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1 0.3258000 1.0000000
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S 1
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1 0.1027000 1.0000000
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P 1
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P 1
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1 0.7270000 1.0000000
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1 1.4070000 1.0000000
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P 1
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1 0.3880000 1.0000000
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D 1
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1 1.0570000 1.0000000
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36
input/weight
36
input/weight
@ -1,18 +1,30 @@
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1 3
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1 6
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S 3
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S 3
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1 13.0100000 0.0196850
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1 33.8700000 0.0060680
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2 1.9620000 0.1379770
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2 5.0950000 0.0453080
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3 0.4446000 0.4781480
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3 1.1590000 0.2028220
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S 1
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S 1
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1 0.1220000 1.0000000
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1 0.3258000 1.0000000
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S 1
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1 0.1027000 1.0000000
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P 1
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P 1
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1 0.7270000 1.0000000
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1 1.4070000 1.0000000
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2 3
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P 1
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1 0.3880000 1.0000000
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D 1
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1 1.0570000 1.0000000
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2 6
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S 3
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S 3
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1 13.0100000 0.0196850
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1 33.8700000 0.0060680
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2 1.9620000 0.1379770
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2 5.0950000 0.0453080
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3 0.4446000 0.4781480
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3 1.1590000 0.2028220
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S 1
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S 1
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1 0.1220000 1.0000000
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1 0.3258000 1.0000000
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S 1
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1 0.1027000 1.0000000
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P 1
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P 1
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1 0.7270000 1.0000000
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1 1.4070000 1.0000000
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P 1
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1 0.3880000 1.0000000
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D 1
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1 1.0570000 1.0000000
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@ -95,14 +95,14 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA,singlet_manif
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call renormalization_factor(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,eHF, &
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call renormalization_factor(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,eHF, &
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Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),Z(:))
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Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),Z(:))
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! Find all the roots of the QP equation if necessary
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call QP_roots(nBas,nC,nO,nV,nR,nS,eta,eHF,Omega,rho)
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! Solve the quasi-particle equation
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! Solve the quasi-particle equation
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eGW(:) = eHF(:) + Z(:)*SigC(:)
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eGW(:) = eHF(:) + Z(:)*SigC(:)
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! Find all the roots of the QP equation if necessary
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call QP_roots(nBas,nC,nO,nV,nR,nS,eta,eHF,Omega,rho,eGW)
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! Dump results
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! Dump results
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! call print_excitation('RPA ',ispin,nS,Omega(:,ispin))
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! call print_excitation('RPA ',ispin,nS,Omega(:,ispin))
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@ -1,4 +1,4 @@
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subroutine QP_roots(nBas,nC,nO,nV,nR,nS,eta,eHF,Omega,rho)
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subroutine QP_roots(nBas,nC,nO,nV,nR,nS,eta,eHF,Omega,rho,eGW)
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! Compute all the roots of the QP equation for each orbital
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! Compute all the roots of the QP equation for each orbital
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@ -21,10 +21,9 @@ subroutine QP_roots(nBas,nC,nO,nV,nR,nS,eta,eHF,Omega,rho)
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! Local variables
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! Local variables
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integer :: i,j,a,b,x,jb,g
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integer :: i,j,a,b,x,jb,g
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integer :: nRoot
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integer,parameter :: nGrid = 100000
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integer,parameter :: nGrid = 10000
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double precision,parameter :: wmin = -50d0
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double precision,parameter :: wmin = -10d0
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double precision,parameter :: wmax = +50d0
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double precision,parameter :: wmax = +10d0
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double precision :: dw
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double precision :: dw
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double precision :: eps
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double precision :: eps
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double precision :: left_sign,right_sign
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double precision :: left_sign,right_sign
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@ -37,9 +36,17 @@ subroutine QP_roots(nBas,nC,nO,nV,nR,nS,eta,eHF,Omega,rho)
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integer,parameter :: maxIt = 64
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integer,parameter :: maxIt = 64
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double precision,parameter :: thresh = 1d-6
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double precision,parameter :: thresh = 1d-6
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double precision,external :: SigmaC,dSigmaC
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double precision,external :: SigmaC,dSigmaC
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double precision :: f,df
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double precision :: sig,dsig
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double precision :: s,ds
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double precision :: sat,dsat
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double precision :: om
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double precision :: om
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integer :: nRoot
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double precision :: Z
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double precision :: Ztot
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double precision :: QP
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! Output variables
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double precision,intent(out) :: eGW(nBas)
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! Construct grid
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! Construct grid
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@ -101,6 +108,8 @@ subroutine QP_roots(nBas,nC,nO,nV,nR,nS,eta,eHF,Omega,rho)
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! Find the zeros of the QP equation
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! Find the zeros of the QP equation
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nRoot = 0
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nRoot = 0
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QP = 0d0
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Ztot = 0d0
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write(*,*) '-----------------'
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write(*,*) '-----------------'
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write(*,'(A10,I3)') 'Orbital ',x
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write(*,'(A10,I3)') 'Orbital ',x
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@ -124,31 +133,48 @@ subroutine QP_roots(nBas,nC,nO,nV,nR,nS,eta,eHF,Omega,rho)
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om = w(g-1)
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om = w(g-1)
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nIt = 0
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nIt = 0
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f = 1d0
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sat = 1d0
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do while (abs(f) > thresh .and. nIt < maxIt)
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do while (abs(sat) > thresh .and. nIt < maxIt)
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nIt = nIt + 1
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nIt = nIt + 1
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s = SigmaC(x,om,eta,nBas,nC,nO,nV,nR,nS,eHF,Omega,rho)
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sig = SigmaC(x,om,eta,nBas,nC,nO,nV,nR,nS,eHF,Omega,rho)
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ds = dSigmaC(x,om,eta,nBas,nC,nO,nV,nR,nS,eHF,Omega,rho)
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dsig = dSigmaC(x,om,eta,nBas,nC,nO,nV,nR,nS,eHF,Omega,rho)
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f = om - eHF(x) - s
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sat = om - eHF(x) - sig
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df = 1d0 - ds
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dsat = 1d0 - dsig
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Z = 1d0/dsat
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write(*,'(A3,I3,A1,1X,4F15.9)') 'It.',nIt,':',om,f,s,1d0/(1d0-ds)
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write(*,'(A3,I3,A1,1X,4F15.9)') 'It.',nIt,':',om,sat,sig,Z
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om = om - f/df
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om = om - sat/dsat
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end do
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end do
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if(nIt == maxIt) then
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write(*,*) 'Newton root search has not converged!'
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else
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Ztot = Ztot + Z
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QP = QP + Z*om
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end if
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end if
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end if
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left_sign = right_sign
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left_sign = right_sign
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left_QP = right_QP
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left_QP = right_QP
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end do
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end do
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eGW(x) = QP/Ztot
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write(*,*)
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write(*,*)
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write(*,'(A32,I3,A1,I3)') 'Number of roots for orbital ',x,':',nRoot
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write(*,'(A32,I3,A1,I3)') 'Number of roots for orbital ',x,':',nRoot
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write(*,'(A32,F16.10)') 'Total weight ',Ztot
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write(*,'(A32,F16.10)') 'Quasiparticle energy (eV) ',eGW(x)*HaToeV
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write(*,*)
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write(*,*)
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end do
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end do
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