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add QP search in UG0W0 and evUGW

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This commit is contained in:
Pierre-Francois Loos 2023-10-25 13:19:21 +02:00
parent 1be31c72f4
commit 4d8b25dfea
9 changed files with 72 additions and 61 deletions
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2
input/methods
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@ -13,7 +13,7 @@
# G0F2* evGF2* qsGF2* G0F3 evGF3 # G0F2* evGF2* qsGF2* G0F3 evGF3
F F F F F F F F F F
# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW # G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
T F F F F F F T F F F F
# G0T0pp* evGTpp* qsGTpp* G0T0eh evGTeh qsGTeh # G0T0pp* evGTpp* qsGTpp* G0T0eh evGTeh qsGTeh
F F F F F F F F F F F F
# * unrestricted version available # * unrestricted version available

4
input/options
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@ -1,5 +1,5 @@
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess level_shift stability # HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess level_shift stability
999 0.0000001 T 5 1 1 T 0.0 T 5000 0.0000001 T 5 1 1 T 0.0 T
# MP: reg # MP: reg
F F
# CC: maxSCF thresh DIIS n_diis # CC: maxSCF thresh DIIS n_diis
@ -9,7 +9,7 @@
# GF: maxSCF thresh DIIS n_diis lin eta renorm reg # GF: maxSCF thresh DIIS n_diis lin eta renorm reg
256 0.00001 T 5 T 0.0 0 F 256 0.00001 T 5 T 0.0 0 F
# GW: maxSCF thresh DIIS n_diis lin eta TDA_W reg # GW: maxSCF thresh DIIS n_diis lin eta TDA_W reg
256 0.00001 T 5 T 0.00367493 F F 256 0.00001 T 5 F 0.0 F F
# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg # GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
256 0.00001 T 5 F 0.0 F F 256 0.00001 T 5 F 0.0 F F
# ACFDT: AC Kx XBS # ACFDT: AC Kx XBS

24
src/GW/GW_SigC.f90
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@ -32,21 +32,21 @@ double precision function GW_SigC(p,w,eta,nBas,nC,nO,nV,nR,nS,e,Om,rho)
! Occupied part of the correlation self-energy ! Occupied part of the correlation self-energy
do i=nC+1,nO do i=nC+1,nO
do m=1,nS do m=1,nS
eps = w - e(i) + Om(m) eps = w - e(i) + Om(m)
num = 2d0*rho(p,i,m)**2 num = 2d0*rho(p,i,m)**2
GW_SigC = GW_SigC + num*eps/(eps**2 + eta**2) GW_SigC = GW_SigC + num*eps/(eps**2 + eta**2)
enddo end do
enddo end do
! Virtual part of the correlation self-energy ! Virtual part of the correlation self-energy
do a=nO+1,nBas-nR do a=nO+1,nBas-nR
do m=1,nS do m=1,nS
eps = w - e(a) - Om(m) eps = w - e(a) - Om(m)
num = 2d0*rho(p,a,m)**2 num = 2d0*rho(p,a,m)**2
GW_SigC = GW_SigC + num*eps/(eps**2 + eta**2) GW_SigC = GW_SigC + num*eps/(eps**2 + eta**2)
enddo end do
enddo end do
end function end function

24
src/GW/GW_dSigC.f90
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@ -32,21 +32,21 @@ double precision function GW_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nS,e,Om,rho)
! Occupied part of the correlation self-energy ! Occupied part of the correlation self-energy
do i=nC+1,nO do i=nC+1,nO
do m=1,nS do m=1,nS
eps = w - e(i) + Om(m) eps = w - e(i) + Om(m)
num = 2d0*rho(p,i,m)**2 num = 2d0*rho(p,i,m)**2
GW_dSigC = GW_dSigC - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2 GW_dSigC = GW_dSigC - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
enddo end do
enddo end do
! Virtual part of the correlation self-energy ! Virtual part of the correlation self-energy
do a=nO+1,nBas-nR do a=nO+1,nBas-nR
do m=1,nS do m=1,nS
eps = w - e(a) - Om(m) eps = w - e(a) - Om(m)
num = 2d0*rho(p,a,m)**2 num = 2d0*rho(p,a,m)**2
GW_dSigC = GW_dSigC - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2 GW_dSigC = GW_dSigC - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
enddo end do
enddo end do
end function end function

10
src/GW/UG0W0.f90
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@ -147,9 +147,17 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,spin_cons
! Find graphical solution of the QP equation ! Find graphical solution of the QP equation
write(*,*) ' *** Quasiparticle energies obtained by root search (experimental) *** '
write(*,*)
do is=1,nspin do is=1,nspin
write(*,*)'-----------------------------------------------------'
if(is==1) write(*,*)' Spin-up orbitals '
if(is==2) write(*,*)' Spin-down orbitals '
call UGW_QP_graph(eta,nBas,nC(is),nO(is),nV(is),nR(is),nS_sc,eHF(:,is), & call UGW_QP_graph(eta,nBas,nC(is),nO(is),nV(is),nR(is),nS_sc,eHF(:,is), &
Om,rho(:,:,:,is),eHF(:,is),eGW(:,is),Z(:,is)) Om,rho(:,:,:,is),eGWlin(:,is),eHF(:,is),eGW(:,is),Z(:,is))
end do end do
end if end if

30
src/GW/UGW_QP_graph.f90
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@ -1,4 +1,4 @@
subroutine UGW_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,eGWlin,eGW,Z) subroutine UGW_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,eGWlin,eOld,eGW,Z)
! Compute the graphical solution of the QP equation ! Compute the graphical solution of the QP equation
@ -13,12 +13,14 @@ subroutine UGW_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,eGWlin,eGW,Z)
integer,intent(in) :: nV integer,intent(in) :: nV
integer,intent(in) :: nR integer,intent(in) :: nR
integer,intent(in) :: nS integer,intent(in) :: nS
double precision,intent(in) :: eta double precision,intent(in) :: eta
double precision,intent(in) :: eHF(nBas) double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: Om(nS) double precision,intent(in) :: Om(nS)
double precision,intent(in) :: rho(nBas,nBas,nS,nspin) double precision,intent(in) :: rho(nBas,nBas,nS,nspin)
double precision,intent(in) :: eGWlin(nBas) double precision,intent(in) :: eGWlin(nBas)
double precision,intent(in) :: eOld(nBas)
! Local variables ! Local variables
@ -27,7 +29,7 @@ subroutine UGW_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,eGWlin,eGW,Z)
integer,parameter :: maxIt = 64 integer,parameter :: maxIt = 64
double precision,parameter :: thresh = 1d-6 double precision,parameter :: thresh = 1d-6
double precision,external :: UGW_SigC,UGW_dSigC double precision,external :: UGW_SigC,UGW_dSigC
double precision :: sigC,dsigC double precision :: SigC,dSigC
double precision :: f,df double precision :: f,df
double precision :: w double precision :: w
@ -38,44 +40,40 @@ subroutine UGW_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,eGWlin,eGW,Z)
! Run Newton's algorithm to find the root ! Run Newton's algorithm to find the root
do p=nC+1,nBas-nR write(*,*)'-----------------------------------------------------'
write(*,'(A5,1X,A3,1X,A15,1X,A15,1X,A10)') 'Orb.','It.','e_GWlin (eV)','e_GW (eV)','Z'
write(*,*)'-----------------------------------------------------'
write(*,*) '-----------------' do p=nC+1,nBas-nR
write(*,'(A10,I3)') 'Orbital ',p
write(*,*) '-----------------'
w = eGWlin(p) w = eGWlin(p)
nIt = 0 nIt = 0
f = 1d0 f = 1d0
write(*,'(A3,I3,A1,1X,3F15.9)') 'It.',nIt,':',w*HaToeV,f
do while (abs(f) > thresh .and. nIt < maxIt) do while (abs(f) > thresh .and. nIt < maxIt)
nIt = nIt + 1 nIt = nIt + 1
sigC = UGW_SigC(p,w,eta,nBas,nC,nO,nV,nR,nS,eGWlin,Om,rho) SigC = UGW_SigC(p,w,eta,nBas,nC,nO,nV,nR,nS,eOld,Om,rho)
dsigC = UGW_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nS,eGWlin,Om,rho) dSigC = UGW_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nS,eOld,Om,rho)
f = w - eHF(p) - sigC f = w - eHF(p) - SigC
df = 1d0/(1d0 - dsigC) df = 1d0/(1d0 - dSigC)
w = w - df*f w = w - df*f
write(*,'(A3,I3,A1,1X,3F15.9)') 'It.',nIt,':',w*HaToeV,df,f
end do end do
if(nIt == maxIt) then if(nIt == maxIt) then
write(*,*) 'Newton root search has not converged!'
eGW(p) = eGWlin(p) eGW(p) = eGWlin(p)
write(*,'(I5,1X,I3,1X,F15.9,1X,F15.9,1X,F10.6,1X,A12)') p,nIt,eGWlin(p)*HaToeV,eGW(p)*HaToeV,Z(p),'Cvg Failed!'
else else
eGW(p) = w eGW(p) = w
Z(p) = df Z(p) = df
write(*,'(A32,F16.10)') 'Quasiparticle energy (eV) ',eGW(p)*HaToeV write(*,'(I5,1X,I3,1X,F15.9,1X,F15.9,1X,F10.6)') p,nIt,eGWlin(p)*HaToeV,eGW(p)*HaToeV,Z(p)
write(*,*)
end if end if

14
src/GW/UGW_SigC.f90
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@ -22,7 +22,7 @@ double precision function UGW_SigC(p,w,eta,nBas,nC,nO,nV,nR,nS,e,Om,rho)
! Local variables ! Local variables
integer :: i,a,jb integer :: i,a,m
double precision :: num,eps double precision :: num,eps
! Initialize ! Initialize
@ -32,9 +32,9 @@ double precision function UGW_SigC(p,w,eta,nBas,nC,nO,nV,nR,nS,e,Om,rho)
! Occupied part of the correlation self-energy ! Occupied part of the correlation self-energy
do i=nC+1,nO do i=nC+1,nO
do jb=1,nS do m=1,nS
eps = w - e(i) + Om(jb) eps = w - e(i) + Om(m)
num = rho(p,i,jb)**2 num = rho(p,i,m)**2
UGW_SigC = UGW_SigC + num*eps/(eps**2 + eta**2) UGW_SigC = UGW_SigC + num*eps/(eps**2 + eta**2)
end do end do
end do end do
@ -42,9 +42,9 @@ double precision function UGW_SigC(p,w,eta,nBas,nC,nO,nV,nR,nS,e,Om,rho)
! Virtual part of the correlation self-energy ! Virtual part of the correlation self-energy
do a=nO+1,nBas-nR do a=nO+1,nBas-nR
do jb=1,nS do m=1,nS
eps = w - e(a) - Om(jb) eps = w - e(a) - Om(m)
num = rho(p,a,jb)**2 num = rho(p,a,m)**2
UGW_SigC = UGW_SigC + num*eps/(eps**2 + eta**2) UGW_SigC = UGW_SigC + num*eps/(eps**2 + eta**2)
end do end do
end do end do

18
src/GW/UGW_dSigC.f90
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@ -22,7 +22,7 @@ double precision function UGW_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nS,e,Om,rho)
! Local variables ! Local variables
integer :: i,a,jb integer :: i,a,m
double precision :: num,eps double precision :: num,eps
! Initialize ! Initialize
@ -32,20 +32,20 @@ double precision function UGW_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nS,e,Om,rho)
! Occupied part of the correlation self-energy ! Occupied part of the correlation self-energy
do i=nC+1,nO do i=nC+1,nO
do jb=1,nS do m=1,nS
eps = w - e(i) + Om(jb) eps = w - e(i) + Om(m)
num = rho(p,i,jb)**2 num = rho(p,i,m)**2
UGW_dSigC = UGW_dSigC + num*(eps**2 - eta**2)/(eps**2 + eta**2)**2 UGW_dSigC = UGW_dSigC - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do end do
end do end do
! Virtual part of the correlation self-energy ! Virtual part of the correlation self-energy
do a=nO+1,nBas-nR do a=nO+1,nBas-nR
do jb=1,nS do m=1,nS
eps = w - e(a) - Om(jb) eps = w - e(a) - Om(m)
num = rho(p,a,jb)**2 num = rho(p,a,m)**2
UGW_dSigC = UGW_dSigC + num*(eps**2 - eta**2)/(eps**2 + eta**2)**2 UGW_dSigC = UGW_dSigC - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do end do
end do end do

7
src/GW/evUGW.f90
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@ -166,8 +166,13 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
write(*,*) write(*,*)
do is=1,nspin do is=1,nspin
write(*,*)'-----------------------------------------------------'
if(is==1) write(*,*)' Spin-up orbitals '
if(is==2) write(*,*)' Spin-down orbitals '
call UGW_QP_graph(eta,nBas,nC(is),nO(is),nV(is),nR(is),nS_sc,eHF(:,is), & call UGW_QP_graph(eta,nBas,nC(is),nO(is),nV(is),nR(is),nS_sc,eHF(:,is), &
Om,rho(:,:,:,is),eOld(:,is),eGW(:,is),Z(:,is)) Om,rho(:,:,:,is),eOld(:,is),eOld(:,is),eGW(:,is),Z(:,is))
end do end do
end if end if