mirror of https://github.com/pfloos/quack
new version of SOSEX (need serious debugging)
This commit is contained in:
parent
c4ac7f69e6
commit
494204113b
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@ -1,7 +1,7 @@
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integer,parameter :: ncart = 3
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integer,parameter :: nspin = 2
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integer,parameter :: nsp = 3
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integer,parameter :: maxEns = 3
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integer,parameter :: maxEns = 4
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integer,parameter :: maxShell = 512
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integer,parameter :: maxL = 7
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integer,parameter :: n1eInt = 3
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15
input/dft
15
input/dft
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@ -6,31 +6,34 @@
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# GGA = 2: B88,G96,PBE
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# MGGA = 3:
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# Hybrid = 4: HF,B3LYP,PBE
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4 HF
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1 S51
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# correlation rung:
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# Hartree = 0: H
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# LDA = 1: PW92,VWN3,VWN5,eVWN5
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# GGA = 2: LYP,PBE
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# MGGA = 3:
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# Hybrid = 4: HF,B3LYP,PBE
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0 H
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1 VWN5
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# quadrature grid SG-n
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1
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# Number of states in ensemble (nEns)
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1
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4
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# occupation numbers
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1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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# Ensemble weights: wEns(1),...,wEns(nEns-1)
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0.0 0.0
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0.25 0.25 0.25
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# N-centered?
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F
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T
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# Parameters for CC weight-dependent exchange functional
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0.0 0.0 0.0
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0.0 0.0 0.0
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@ -13,9 +13,9 @@
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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F F F F F
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# G0W0* evGW* qsGW* ufG0W0 ufGW
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F F F F F
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T F F F F
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# G0T0 evGT qsGT
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T F F
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F F F
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# MCMP2
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F
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# * unrestricted version available
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@ -9,10 +9,10 @@
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# GF: maxSCF thresh DIIS n_diis lin eta renorm
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256 0.00001 T 5 T 0.0 3
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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 T F F F
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# ACFDT: AC Kx XBS
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F F T
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# BSE: BSE dBSE dTDA evDyn
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T T T F
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F T T F
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# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
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1000000 100000 10 0.3 10000 1234 T
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@ -1,4 +1,4 @@
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subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
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subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, &
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dBSE,dTDA,evDyn,singlet,triplet,linearize,eta, &
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eG0W0)
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@ -14,7 +14,6 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
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logical,intent(in) :: exchange_kernel
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logical,intent(in) :: doXBS
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logical,intent(in) :: COHSEX
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logical,intent(in) :: SOSEX
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logical,intent(in) :: BSE
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logical,intent(in) :: TDA_W
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logical,intent(in) :: TDA
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@ -76,13 +75,6 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
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EcRPA = 0d0
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! SOSEX correction
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if(SOSEX) then
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write(*,*) 'SOSEX correction activated but BUG!'
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stop
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end if
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! COHSEX approximation
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if(COHSEX) then
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@ -0,0 +1,196 @@
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subroutine G0W0_SOSEX(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta, &
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eSOSEX)
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! Perform the SOSEX extension of G0W0
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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) :: doACFDT
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logical,intent(in) :: exchange_kernel
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logical,intent(in) :: doXBS
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logical,intent(in) :: BSE
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logical,intent(in) :: TDA_W
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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) :: singlet
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logical,intent(in) :: triplet
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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
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integer,intent(in) :: nO
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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integer,intent(in) :: nS
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: ERHF
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double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_MO(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
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double precision,intent(in) :: Vxc(nBas)
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: cHF(nBas,nBas)
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double precision,intent(in) :: PHF(nBas,nBas)
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! Local variables
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logical :: print_W = .true.
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integer :: ispin
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double precision :: EcRPA(nspin)
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double precision :: EcBSE(nspin)
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double precision :: EcAC(nspin)
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double precision :: EcGM
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double precision,allocatable :: SigX(:)
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double precision,allocatable :: SigC(:)
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double precision,allocatable :: Z(:)
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double precision,allocatable :: OmRPA(:,:)
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double precision,allocatable :: XpY_RPA(:,:,:)
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double precision,allocatable :: XmY_RPA(:,:,:)
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double precision,allocatable :: rho_RPA(:,:,:,:)
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! Output variables
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double precision :: eSOSEX(nBas)
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! Hello world
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write(*,*)
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write(*,*)'************************************************'
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write(*,*)'| One-shot SOSEX calculation |'
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write(*,*)'************************************************'
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write(*,*)
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! Initialization
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EcRPA = 0d0
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! TDA for W
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if(TDA_W) then
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write(*,*) 'Tamm-Dancoff approximation for dynamic screening!'
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write(*,*)
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end if
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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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allocate(SigC(nBas),SigX(nBas),Z(nBas),OmRPA(nS,nspin),XpY_RPA(nS,nS,nspin),XmY_RPA(nS,nS,nspin),rho_RPA(nBas,nBas,nS,nspin))
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!-------------------!
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! Compute screening !
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!-------------------!
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do ispin=1,nspin
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call linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI_MO, &
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OmRPA(:,ispin),rho_RPA(:,:,:,ispin),EcRPA(ispin),OmRPA(:,ispin),XpY_RPA(:,:,ispin),XmY_RPA(:,:,ispin))
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if(print_W) call print_excitation('RPA@HF ',ispin,nS,OmRPA)
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end do
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!--------------------------!
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! Compute spectral weights !
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!--------------------------!
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call excitation_density_SOSEX(nBas,nC,nO,nR,nS,ERI_MO,XpY_RPA,rho_RPA)
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!------------------------!
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! Compute GW self-energy !
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!------------------------!
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call self_energy_exchange_diag(nBas,cHF,PHF,ERI_AO,SigX)
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call self_energy_correlation_SOSEX_diag(eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,EcGM,SigC)
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!--------------------------------!
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! Compute renormalization factor !
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!--------------------------------!
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call renormalization_factor_SOSEX(eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,Z)
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!-----------------------------------!
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! Solve the quasi-particle equation !
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!-----------------------------------!
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eSOSEX(:) = eHF(:) + Z(:)*(SigX(:) + SigC(:) - Vxc(:))
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! Compute the RPA correlation energy
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do ispin=1,nspin
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call linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eSOSEX,ERI_MO,OmRPA(:,ispin), &
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rho_RPA(:,:,:,ispin),EcRPA(ispin),OmRPA(:,ispin),XpY_RPA(:,:,ispin),XmY_RPA(:,:,ispin))
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end do
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!--------------!
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! Dump results !
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!--------------!
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call print_SOSEX(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eSOSEX,EcRPA,EcGM)
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! Deallocate memory
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deallocate(SigC,Z,OmRPA,XpY_RPA,XmY_RPA,rho_RPA)
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! Perform BSE calculation
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if(BSE) then
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call Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eHF,eSOSEX,EcBSE)
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if(exchange_kernel) then
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EcBSE(1) = 0.5d0*EcBSE(1)
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EcBSE(2) = 1.5d0*EcBSE(2)
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end if
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A50,F20.10)') 'Tr@BSE@SOSEX correlation energy (singlet) =',EcBSE(1)
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write(*,'(2X,A50,F20.10)') 'Tr@BSE@SOSEX correlation energy (triplet) =',EcBSE(2)
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write(*,'(2X,A50,F20.10)') 'Tr@BSE@SOSEX correlation energy =',EcBSE(1) + EcBSE(2)
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write(*,'(2X,A50,F20.10)') 'Tr@BSE@SOSEX total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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! Compute the BSE correlation energy via the adiabatic connection
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if(doACFDT) then
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write(*,*) '--------------------------------------------------------------'
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write(*,*) ' Adiabatic connection version of BSE@SOSEX correlation energy '
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write(*,*) '--------------------------------------------------------------'
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write(*,*)
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if(doXBS) then
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write(*,*) '*** scaled screening version (XBS) ***'
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write(*,*)
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end if
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call ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,eHF,eSOSEX,EcAC)
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A50,F20.10)') 'AC@BSE@SOSEX correlation energy (singlet) =',EcAC(1)
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write(*,'(2X,A50,F20.10)') 'AC@BSE@SOSEX correlation energy (triplet) =',EcAC(2)
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write(*,'(2X,A50,F20.10)') 'AC@BSE@SOSEX correlation energy =',EcAC(1) + EcAC(2)
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write(*,'(2X,A50,F20.10)') 'AC@BSE@SOSEX total energy =',ENuc + ERHF + EcAC(1) + EcAC(2)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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end if
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end if
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end subroutine G0W0_SOSEX
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@ -1,4 +1,4 @@
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subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
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subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, &
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G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF, &
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ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eG0W0)
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@ -18,7 +18,6 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
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logical,intent(in) :: exchange_kernel
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logical,intent(in) :: doXBS
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logical,intent(in) :: COHSEX
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logical,intent(in) :: SOSEX
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logical,intent(in) :: BSE
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logical,intent(in) :: TDA_W
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logical,intent(in) :: TDA
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@ -78,13 +77,6 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
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write(*,*)'************************************************'
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write(*,*)
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! SOSEX correction
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if(SOSEX) then
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write(*,*) 'SOSEX correction activated but BUG!'
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stop
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end if
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! COHSEX approximation
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if(COHSEX) then
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@ -1,31 +1,63 @@
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subroutine excitation_density_SOSEX(nBas,nC,nO,nR,nS,G,XpY,rho)
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subroutine excitation_density_SOSEX(nBas,nC,nO,nR,nS,ERI,XpY,rho)
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! Compute excitation densities
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! Compute excitation densities for SOSEX
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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,nR,nS
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double precision,intent(in) :: G(nBas,nBas,nBas,nBas),XpY(nS,nS)
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integer,intent(in) :: nBas
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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integer,intent(in) :: nR
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integer,intent(in) :: nS
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: XpY(nS,nS,nspin)
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! Local variables
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integer :: ia,jb,x,y,j,b
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integer :: ispin
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integer :: p,q
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integer :: i,a,j,b
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integer :: ia,jb
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! Output variables
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double precision,intent(out) :: rho(nBas,nBas,nS)
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double precision,intent(out) :: rho(nBas,nBas,nS,nspin)
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rho(:,:,:,:) = 0d0
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! Singlet part
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ispin = 1
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rho(:,:,:) = 0d0
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do ia=1,nS
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do x=nC+1,nBas-nR
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do y=nC+1,nBas-nR
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do p=nC+1,nBas-nR
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do q=nC+1,nBas-nR
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jb = 0
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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jb = jb + 1
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rho(x,y,ia) = rho(x,y,ia) + G(x,y,b,j)*XpY(ia,jb)
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rho(p,q,ia,ispin) = rho(p,q,ia,ispin) + ERI(p,j,q,b)*XpY(ia,jb,ispin)
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enddo
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enddo
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enddo
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enddo
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enddo
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! Triplet part
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ispin = 2
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do ia=1,nS
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do p=nC+1,nBas-nR
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do q=nC+1,nBas-nR
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jb = 0
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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jb = jb + 1
|
||||
rho(p,q,ia,ispin) = rho(p,q,ia,ispin) + (ERI(p,j,q,b) - ERI(p,j,b,q))*XpY(ia,jb,ispin)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
|
|
|||
|
|
@ -0,0 +1,55 @@
|
|||
subroutine print_SOSEX(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eSOSEX,EcRPA,EcGM)
|
||||
|
||||
! Print one-electron energies and other stuff for SOSEX
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
integer,intent(in) :: nBas,nO
|
||||
double precision,intent(in) :: ENuc
|
||||
double precision,intent(in) :: ERHF
|
||||
double precision,intent(in) :: EcRPA
|
||||
double precision,intent(in) :: EcGM
|
||||
double precision,intent(in) :: eHF(nBas)
|
||||
double precision,intent(in) :: SigC(nBas)
|
||||
double precision,intent(in) :: Z(nBas)
|
||||
double precision,intent(in) :: eSOSEX(nBas)
|
||||
|
||||
integer :: p,HOMO,LUMO
|
||||
double precision :: Gap
|
||||
|
||||
! HOMO and LUMO
|
||||
|
||||
HOMO = nO
|
||||
LUMO = HOMO + 1
|
||||
Gap = eSOSEX(LUMO)-eSOSEX(HOMO)
|
||||
|
||||
! Dump results
|
||||
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,*)' One-shot SOSEX calculation '
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') &
|
||||
'|','#','|','e_HF (eV)','|','Sig_c (eV)','|','Z','|','e_QP (eV)','|'
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
|
||||
do p=1,nBas
|
||||
write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
|
||||
'|',p,'|',eHF(p)*HaToeV,'|',SigC(p)*HaToeV,'|',Z(p),'|',eSOSEX(p)*HaToeV,'|'
|
||||
enddo
|
||||
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,'(2X,A30,F15.6,A3)') 'SOSEX HOMO energy:',eSOSEX(HOMO)*HaToeV,' eV'
|
||||
write(*,'(2X,A30,F15.6,A3)') 'SOSEX LUMO energy:',eSOSEX(LUMO)*HaToeV,' eV'
|
||||
write(*,'(2X,A30,F15.6,A3)') 'SOSEX HOMO-LUMO gap :',Gap*HaToeV,' eV'
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,'(2X,A30,F15.6,A3)') 'RPA@SOSEX total energy :',ENuc + ERHF + EcRPA,' au'
|
||||
write(*,'(2X,A30,F15.6,A3)') 'RPA@SOSEX correlation energy:',EcRPA,' au'
|
||||
write(*,'(2X,A30,F15.6,A3)') 'GM@SOSEX total energy :',ENuc + ERHF + EcGM,' au'
|
||||
write(*,'(2X,A30,F15.6,A3)') 'GM@SOSEX correlation energy:',EcGM,' au'
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
end subroutine print_SOSEX
|
||||
|
||||
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
|
||||
subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, &
|
||||
G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF, &
|
||||
S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
|
||||
|
||||
|
|
@ -16,7 +16,6 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
|
|||
logical,intent(in) :: exchange_kernel
|
||||
logical,intent(in) :: doXBS
|
||||
logical,intent(in) :: COHSEX
|
||||
logical,intent(in) :: SOSEX
|
||||
logical,intent(in) :: BSE
|
||||
logical,intent(in) :: TDA_W
|
||||
logical,intent(in) :: TDA
|
||||
|
|
@ -113,13 +112,6 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
|
|||
|
||||
nBasSq = nBas*nBas
|
||||
|
||||
! SOSEX correction
|
||||
|
||||
if(SOSEX) then
|
||||
write(*,*) 'SOSEX correction activated but BUG!'
|
||||
stop
|
||||
end if
|
||||
|
||||
! COHSEX approximation
|
||||
|
||||
if(COHSEX) then
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
|
||||
subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, &
|
||||
G0W,GW0,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO, &
|
||||
nV,nR,nS,EUHF,S,X,T,V,Hc,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_AO,dipole_int_aa, &
|
||||
dipole_int_bb,PHF,cHF,eHF)
|
||||
|
|
@ -17,7 +17,6 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOS
|
|||
logical,intent(in) :: exchange_kernel
|
||||
logical,intent(in) :: doXBS
|
||||
logical,intent(in) :: COHSEX
|
||||
logical,intent(in) :: SOSEX
|
||||
logical,intent(in) :: BSE
|
||||
logical,intent(in) :: TDA_W
|
||||
logical,intent(in) :: TDA
|
||||
|
|
@ -121,13 +120,6 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOS
|
|||
|
||||
nBasSq = nBas*nBas
|
||||
|
||||
! SOSEX correction
|
||||
|
||||
if(SOSEX) then
|
||||
write(*,*) 'SOSEX correction activated but BUG!'
|
||||
stop
|
||||
end if
|
||||
|
||||
! COHSEX approximation
|
||||
|
||||
if(COHSEX) then
|
||||
|
|
|
|||
|
|
@ -0,0 +1,73 @@
|
|||
subroutine renormalization_factor_SOSEX(eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,Z)
|
||||
|
||||
! Compute renormalization factor for the SOSEX version of GW
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
double precision,intent(in) :: eta
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nS
|
||||
double precision,intent(in) :: e(nBas)
|
||||
double precision,intent(in) :: Omega(nS,nspin)
|
||||
double precision,intent(in) :: rho(nBas,nBas,nS,nspin)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: ispin
|
||||
integer :: i,j,a,b,p,jb
|
||||
double precision :: eps
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Z(nBas)
|
||||
|
||||
! Initialize
|
||||
|
||||
Z(:) = 0d0
|
||||
|
||||
! Occupied part of the correlation self-energy
|
||||
|
||||
do p=nC+1,nBas-nR
|
||||
do i=nC+1,nO
|
||||
jb = 0
|
||||
do j=nC+1,nO
|
||||
do b=nO+1,nBas-nR
|
||||
jb = jb + 1
|
||||
do ispin=1,nspin
|
||||
eps = e(p) - e(i) + Omega(jb,ispin)
|
||||
Z(p) = Z(p) - 2d0*rho(p,i,jb,ispin)**2*(eps/(eps**2 + eta**2))**2
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
! Virtual part of the correlation self-energy
|
||||
|
||||
do p=nC+1,nBas-nR
|
||||
do a=nO+1,nBas-nR
|
||||
jb = 0
|
||||
do j=nC+1,nO
|
||||
do b=nO+1,nBas-nR
|
||||
jb = jb + 1
|
||||
do ispin=1,nspin
|
||||
eps = e(p) - e(a) - Omega(jb,ispin)
|
||||
Z(p) = Z(p) - 2d0*rho(p,a,jb,ispin)**2*(eps/(eps**2 + eta**2))**2
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
! Compute renormalization factor from derivative of SigC
|
||||
|
||||
Z(:) = 1d0/(1d0 - Z(:))
|
||||
|
||||
end subroutine renormalization_factor_SOSEX
|
||||
|
|
@ -0,0 +1,80 @@
|
|||
subroutine self_energy_correlation_SOSEX_diag(eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,EcGM,SigC)
|
||||
|
||||
! Compute diagonal of the correlation part of the self-energy
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
double precision,intent(in) :: eta
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nS
|
||||
double precision,intent(in) :: e(nBas)
|
||||
double precision,intent(in) :: Omega(nS,nspin)
|
||||
double precision,intent(in) :: rho(nBas,nBas,nS,nspin)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: ispin
|
||||
integer :: i,a,p,q,jb
|
||||
double precision :: eps
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: SigC(nBas)
|
||||
double precision,intent(out) :: EcGM
|
||||
|
||||
! Initialize
|
||||
|
||||
SigC(:) = 0d0
|
||||
|
||||
!-----------------------------
|
||||
! SOSEX self-energy
|
||||
!-----------------------------
|
||||
|
||||
! Occupied part of the correlation self-energy
|
||||
|
||||
do p=nC+1,nBas-nR
|
||||
do i=nC+1,nO
|
||||
do jb=1,nS
|
||||
do ispin=1,nspin
|
||||
eps = e(p) - e(i) + Omega(jb,ispin)
|
||||
SigC(p) = SigC(p) + 2d0*rho(p,i,jb,ispin)**2*eps/(eps**2 + eta**2)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
! Virtual part of the correlation self-energy
|
||||
|
||||
do p=nC+1,nBas-nR
|
||||
do a=nO+1,nBas-nR
|
||||
do jb=1,nS
|
||||
do ispin=1,nspin
|
||||
eps = e(p) - e(a) - Omega(jb,ispin)
|
||||
SigC(p) = SigC(p) + 2d0*rho(p,a,jb,ispin)**2*eps/(eps**2 + eta**2)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
! GM correlation energy
|
||||
|
||||
EcGM = 0d0
|
||||
do i=nC+1,nO
|
||||
do a=nO+1,nBas-nR
|
||||
do jb=1,nS
|
||||
do ispin=1,nspin
|
||||
eps = e(a) - e(i) + Omega(jb,ispin)
|
||||
EcGM = EcGM - 4d0*rho(a,i,jb,ispin)*rho(a,i,jb,ispin)*eps/(eps**2 + eta**2)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
end subroutine self_energy_correlation_SOSEX_diag
|
||||
|
|
@ -953,8 +953,10 @@ program QuAcK
|
|||
dipole_int_aa,dipole_int_bb,PHF,cHF,eHF,Vxc,eG0W0)
|
||||
else
|
||||
|
||||
call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet, &
|
||||
call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet, &
|
||||
linGW,eta_GW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0W0)
|
||||
! call G0W0_SOSEX(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet, &
|
||||
! eta_GW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0W0)
|
||||
|
||||
! call ufBSE(eta_GW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eG0W0)
|
||||
|
||||
|
|
@ -984,7 +986,7 @@ program QuAcK
|
|||
|
||||
else
|
||||
|
||||
call evGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX, &
|
||||
call evGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX, &
|
||||
BSE,TDA_W,TDA,G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta_GW, &
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0W0)
|
||||
end if
|
||||
|
|
@ -1006,14 +1008,14 @@ program QuAcK
|
|||
|
||||
if(unrestricted) then
|
||||
|
||||
call qsUGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
|
||||
call qsUGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, &
|
||||
G0W,GW0,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta_GW,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO, &
|
||||
nV,nR,nS,EUHF,S,X,T,V,Hc,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_AO, &
|
||||
dipole_int_aa,dipole_int_bb,PHF,cHF,eHF)
|
||||
|
||||
else
|
||||
|
||||
call qsGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX, &
|
||||
call qsGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX, &
|
||||
BSE,TDA_W,TDA,G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta_GW,nNuc,ZNuc,rNuc,ENuc, &
|
||||
nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
|
||||
|
||||
|
|
@ -1220,7 +1222,7 @@ program QuAcK
|
|||
! ! Long-range G0W0 calculation
|
||||
|
||||
! call cpu_time(start_G0W0)
|
||||
! call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
|
||||
! call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, &
|
||||
! dBSE,dTDA,evDyn,singlet,triplet,linGW,eta_GW, &
|
||||
! nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_ERF_MO,dipole_int_MO,eHF,eG0W0)
|
||||
! call cpu_time(end_G0W0)
|
||||
|
|
|
|||
|
|
@ -22,7 +22,7 @@ subroutine read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,
|
|||
|
||||
character(len=8),intent(out) :: method
|
||||
integer,intent(out) :: x_rung,c_rung
|
||||
character(len=12),intent(out) :: x_DFA, c_DFA
|
||||
character(len=12),intent(out) :: x_DFA,c_DFA
|
||||
integer,intent(out) :: SGn
|
||||
integer,intent(out) :: nEns
|
||||
logical,intent(out) :: doNcentered
|
||||
|
|
@ -39,11 +39,11 @@ subroutine read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,
|
|||
|
||||
! Default values
|
||||
|
||||
method = 'GOK-RKS'
|
||||
method = 'eDFT-UKS'
|
||||
x_rung = 1
|
||||
c_rung = 1
|
||||
x_DFA = 'RS51'
|
||||
c_DFA = 'RVWN5'
|
||||
x_DFA = 'S51'
|
||||
c_DFA = 'VWN5'
|
||||
SGn = 0
|
||||
wEns(:) = 0d0
|
||||
|
||||
|
|
@ -134,15 +134,16 @@ subroutine read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,
|
|||
|
||||
if(answer == 'T') doNcentered = .true.
|
||||
|
||||
wEns(1) = 1d0
|
||||
do iEns=2,nEns
|
||||
wEns(1) = wEns(1) - wEns(iEns)
|
||||
end do
|
||||
|
||||
if (doNcentered) then
|
||||
|
||||
wEns(1) = 1d0 - wEns(2) - wEns(3)
|
||||
wEns(2) = (nEl(1)/nEl(2))*wEns(2)
|
||||
wEns(3) = (nEl(1)/nEl(3))*wEns(3)
|
||||
|
||||
else
|
||||
|
||||
wEns(1) = 1d0 - wEns(2) - wEns(3)
|
||||
do iEns=2,nEns
|
||||
wEns(iEns) = (nEl(1)/nEl(iEns))*wEns(iEns)
|
||||
end do
|
||||
|
||||
end if
|
||||
|
||||
|
|
|
|||
|
|
@ -46,10 +46,6 @@ subroutine unrestricted_auxiliary_energy(nBas,nEns,eps,occnum,doNcentered,Eaux)
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end do
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end do
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! if (doNcentered .NE. 0) then
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! Eaux(:,iEns) = Eaux(:,iEns)*(nEl(iEns)/nEl(1))
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! end if
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end do
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end subroutine unrestricted_auxiliary_energy
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@ -26,7 +26,6 @@ subroutine unrestricted_correlation_individual_energy(rung,DFA,LDA_centered,nEns
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double precision :: EcLDA(nsp)
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double precision :: EcGGA(nsp)
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double precision :: aC
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|
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! Output variables
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||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue