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T-matrix with KS starting point

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This commit is contained in:
Pierre-Francois Loos 2021-02-15 22:00:19 +01:00
parent 144b5904cb
commit a2155a4ae6
4 changed files with 67 additions and 46 deletions
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38
src/MBPT/G0T0.f90
View File

@ -1,5 +1,5 @@
subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet, &
linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF,eG0T0)
linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eG0T0)
! Perform one-shot calculation with a T-matrix self-energy (G0T0)
@ -30,8 +30,12 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,sing
integer,intent(in) :: nS
double precision,intent(in) :: ENuc
double precision,intent(in) :: ERHF
double precision,intent(in) :: Vxc(nBas)
double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: cHF(nBas,nBas)
double precision,intent(in) :: PHF(nBas,nBas)
double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_MO(nBas,nBas,nBas,nBas)
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
! Local variables
@ -54,6 +58,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,sing
double precision,allocatable :: X2s(:,:),X2t(:,:)
double precision,allocatable :: Y2s(:,:),Y2t(:,:)
double precision,allocatable :: rho2s(:,:,:),rho2t(:,:,:)
double precision,allocatable :: SigX(:)
double precision,allocatable :: SigT(:)
double precision,allocatable :: Z(:)
@ -90,7 +95,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,sing
Omega1t(nVVt),X1t(nVVt,nVVt),Y1t(nOOt,nVVt), &
Omega2t(nOOt),X2t(nVVt,nOOt),Y2t(nOOt,nOOt), &
rho1t(nBas,nO,nVVt),rho2t(nBas,nV,nOOt), &
SigT(nBas),Z(nBas))
SigX(nBas),SigT(nBas),Z(nBas))
!----------------------------------------------
! alpha-beta block
@ -101,7 +106,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,sing
! Compute linear response
call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF(:),ERI(:,:,:,:), &
call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF(:),ERI_MO(:,:,:,:), &
Omega1s(:),X1s(:,:),Y1s(:,:),Omega2s(:),X2s(:,:),Y2s(:,:),EcRPA(ispin))
! EcRPA(ispin) = 1d0*EcRPA(ispin)
@ -118,7 +123,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,sing
! Compute linear response
call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF(:),ERI(:,:,:,:), &
call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF(:),ERI_MO(:,:,:,:), &
Omega1t(:),X1t(:,:),Y1t(:,:),Omega2t(:),X2t(:,:),Y2t(:,:),EcRPA(ispin))
! EcRPA(ispin) = 2d0*EcRPA(ispin)
@ -139,7 +144,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,sing
xERI = +0d0
alpha = +1d0
call excitation_density_Tmatrix(iblock,dERI,xERI,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI(:,:,:,:), &
call excitation_density_Tmatrix(iblock,dERI,xERI,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI_MO(:,:,:,:), &
X1s(:,:),Y1s(:,:),rho1s(:,:,:),X2s(:,:),Y2s(:,:),rho2s(:,:,:))
call self_energy_Tmatrix_diag(alpha,eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF(:), &
@ -153,7 +158,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,sing
xERI = -1d0
alpha = +1d0
call excitation_density_Tmatrix(iblock,dERI,xERI,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI(:,:,:,:), &
call excitation_density_Tmatrix(iblock,dERI,xERI,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI_MO(:,:,:,:), &
X1t(:,:),Y1t(:,:),rho1t(:,:,:),X2t(:,:),Y2t(:,:),rho2t(:,:,:))
call self_energy_Tmatrix_diag(alpha,eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF(:), &
@ -164,17 +169,24 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,sing
Z(:) = 1d0/(1d0 - Z(:))
!----------------------------------------------
! Compute the exchange part of the self-energy
!----------------------------------------------
call self_energy_exchange_diag(nBas,cHF,PHF,ERI_AO,SigX)
!----------------------------------------------
! Solve the quasi-particle equation
!----------------------------------------------
if(linearize) then
eG0T0(:) = eHF(:) + Z(:)*SigT(:)
eG0T0(:) = eHF(:) + Z(:)*(SigX(:) + SigT(:) - Vxc(:))
else
eG0T0(:) = eHF(:) + SigT(:)
eG0T0(:) = eHF(:) + SigX(:) + SigT(:) - Vxc(:)
end if
@ -188,11 +200,11 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,sing
ispin = 1
iblock = 3
call linear_response_pp(iblock,.false.,.false.,nBas,nC,nO,nV,nR,nOOs,nVVs,eG0T0(:),ERI(:,:,:,:), &
call linear_response_pp(iblock,.false.,.false.,nBas,nC,nO,nV,nR,nOOs,nVVs,eG0T0(:),ERI_MO(:,:,:,:), &
Omega1s(:),X1s(:,:),Y1s(:,:),Omega2s(:),X2s(:,:),Y2s(:,:),EcRPA(ispin))
ispin = 2
iblock = 4
call linear_response_pp(iblock,.false.,.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,eG0T0(:),ERI(:,:,:,:), &
call linear_response_pp(iblock,.false.,.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,eG0T0(:),ERI_MO(:,:,:,:), &
Omega1t(:),X1t(:,:),Y1t(:,:),Omega2t(:),X2t(:,:),Y2t(:,:),EcRPA(ispin))
EcRPA(1) = EcRPA(1) - EcRPA(2)
EcRPA(2) = 3d0*EcRPA(2)
@ -211,7 +223,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,sing
if(BSE) then
call Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta, &
nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eG0T0,EcBSE)
nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eHF,eG0T0,EcBSE)
if(exchange_kernel) then
@ -246,7 +258,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,sing
end if
call ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet,triplet,eta, &
nBas,nC,nO,nV,nR,nS,ERI,eHF,eG0T0,EcAC)
nBas,nC,nO,nV,nR,nS,ERI_MO,eHF,eG0T0,EcAC)
if(exchange_kernel) then

24
src/MBPT/G0W0.f90
View File

@ -1,6 +1,6 @@
subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
dBSE,dTDA,evDyn,singlet,triplet,linearize,eta, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eGW)
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eG0W0)
! Perform G0W0 calculation
@ -53,11 +53,11 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
double precision,allocatable :: XmY_RPA(:,:)
double precision,allocatable :: rho_RPA(:,:,:)
double precision,allocatable :: eGWlin(:)
double precision,allocatable :: eG0W0lin(:)
! Output variables
double precision :: eGW(nBas)
double precision :: eG0W0(nBas)
! Hello world
@ -105,7 +105,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
! Memory allocation
allocate(SigC(nBas),SigX(nBas),Z(nBas),OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nBas,nBas,nS),eGWlin(nBas))
allocate(SigC(nBas),SigX(nBas),Z(nBas),OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nBas,nBas,nS),eG0W0lin(nBas))
!-------------------!
! Compute screening !
@ -139,7 +139,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
! Solve the quasi-particle equation !
!-----------------------------------!
eGWlin(:) = eHF(:) + Z(:)*(SigX(:) + SigC(:) - Vxc(:))
eG0W0lin(:) = eHF(:) + Z(:)*(SigX(:) + SigC(:) - Vxc(:))
! Linearized or graphical solution?
@ -148,14 +148,14 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
write(*,*) ' *** Quasiparticle energies obtained by linearization *** '
write(*,*)
eGW(:) = eGWlin(:)
eG0W0(:) = eG0W0lin(:)
else
write(*,*) ' *** Quasiparticle energies obtained by root search (experimental) *** '
write(*,*)
call QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,OmRPA,rho_RPA,eGWlin,eGW)
call QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,OmRPA,rho_RPA,eG0W0lin,eG0W0)
! Find all the roots of the QP equation if necessary
@ -165,18 +165,18 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
! Compute the RPA correlation energy
call linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO,OmRPA, &
call linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eG0W0,ERI_MO,OmRPA, &
rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
!--------------!
! Dump results !
!--------------!
call print_G0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM)
call print_G0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eG0W0,EcRPA,EcGM)
! Deallocate memory
deallocate(SigC,Z,OmRPA,XpY_RPA,XmY_RPA,rho_RPA,eGWlin)
deallocate(SigC,Z,OmRPA,XpY_RPA,XmY_RPA,rho_RPA,eG0W0lin)
! Plot stuff
@ -186,7 +186,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
if(BSE) then
call Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eHF,eGW,EcBSE)
call Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eHF,eG0W0,EcBSE)
if(exchange_kernel) then
@ -220,7 +220,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
end if
call ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,eHF,eGW,EcAC)
call ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,eHF,eG0W0,EcAC)
write(*,*)
write(*,*)'-------------------------------------------------------------------------------'

35
src/MBPT/evGT.f90
View File

@ -1,6 +1,6 @@
subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet, &
eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF,eG0T0)
BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas, &
nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eG0T0)
! Perform eigenvalue self-consistent calculation with a T-matrix self-energy (evGT)
@ -33,8 +33,12 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
integer,intent(in) :: nS
double precision,intent(in) :: ENuc
double precision,intent(in) :: ERHF
double precision,intent(in) :: PHF(nBas,nBas)
double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: cHF(nBas,nBas)
double precision,intent(in) :: Vxc(nBas)
double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_MO(nBas,nBas,nBas,nBas)
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
double precision,intent(in) :: eG0T0(nBas)
@ -68,6 +72,7 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
double precision,allocatable :: X2s(:,:),X2t(:,:)
double precision,allocatable :: Y2s(:,:),Y2t(:,:)
double precision,allocatable :: rho2s(:,:,:),rho2t(:,:,:)
double precision,allocatable :: SigX(:)
double precision,allocatable :: SigT(:)
double precision,allocatable :: Z(:)
@ -102,9 +107,13 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
Omega1t(nVVt),X1t(nVVt,nVVt),Y1t(nOOt,nVVt), &
Omega2t(nOOt),X2t(nVVt,nOOt),Y2t(nOOt,nOOt), &
rho1t(nBas,nO,nVVt),rho2t(nBas,nV,nOOt), &
eGT(nBas),eOld(nBas),Z(nBas),SigT(nBas), &
eGT(nBas),eOld(nBas),Z(nBas),SigX(nBas),SigT(nBas), &
error_diis(nBas,max_diis),e_diis(nBas,max_diis))
! Compute the exchange part of the self-energy
call self_energy_exchange_diag(nBas,cHF,PHF,ERI_AO,SigX)
! Initialization
nSCF = 0
@ -131,7 +140,7 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
! Compute linear response
call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF(:),ERI(:,:,:,:), &
call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF(:),ERI_MO(:,:,:,:), &
Omega1s(:),X1s(:,:),Y1s(:,:),Omega2s(:),X2s(:,:),Y2s(:,:),EcRPA(ispin))
! EcRPA(ispin) = 1d0*EcRPA(ispin)
@ -148,7 +157,7 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
! Compute linear response
call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF(:),ERI(:,:,:,:), &
call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF(:),ERI_MO(:,:,:,:), &
Omega1t(:),X1t(:,:),Y1t(:,:),Omega2t(:),X2t(:,:),Y2t(:,:),EcRPA(ispin))
! EcRPA(ispin) = 2d0*EcRPA(ispin)
@ -169,7 +178,7 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
xERI = +0d0
alpha = +1d0
call excitation_density_Tmatrix(iblock,dERI,xERI,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI(:,:,:,:), &
call excitation_density_Tmatrix(iblock,dERI,xERI,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI_MO(:,:,:,:), &
X1s(:,:),Y1s(:,:),rho1s(:,:,:),X2s(:,:),Y2s(:,:),rho2s(:,:,:))
call self_energy_Tmatrix_diag(alpha,eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT(:), &
@ -183,7 +192,7 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
xERI = -1d0
alpha = +1d0
call excitation_density_Tmatrix(iblock,dERI,xERI,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI(:,:,:,:), &
call excitation_density_Tmatrix(iblock,dERI,xERI,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI_MO(:,:,:,:), &
X1t(:,:),Y1t(:,:),rho1t(:,:,:),X2t(:,:),Y2t(:,:),rho2t(:,:,:))
call self_energy_Tmatrix_diag(alpha,eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT(:), &
@ -200,7 +209,7 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
! Solve the quasi-particle equation
!----------------------------------------------
eGT(:) = eHF(:) + SigT(:)
eGT(:) = eHF(:) + SigX(:) + SigT(:) - Vxc(:)
! Convergence criteria
@ -238,11 +247,11 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
ispin = 1
iblock = 3
call linear_response_pp(iblock,.false.,.false.,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT(:),ERI(:,:,:,:), &
call linear_response_pp(iblock,.false.,.false.,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT(:),ERI_MO(:,:,:,:), &
Omega1s(:),X1s(:,:),Y1s(:,:),Omega2s(:),X2s(:,:),Y2s(:,:),EcRPA(ispin))
ispin = 2
iblock = 4
call linear_response_pp(iblock,.false.,.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT(:),ERI(:,:,:,:), &
call linear_response_pp(iblock,.false.,.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT(:),ERI_MO(:,:,:,:), &
Omega1t(:),X1t(:,:),Y1t(:,:),Omega2t(:),X2t(:,:),Y2t(:,:),EcRPA(ispin))
EcRPA(1) = EcRPA(1) - EcRPA(2)
EcRPA(2) = 3d0*EcRPA(2)
@ -262,7 +271,7 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
if(BSE) then
call Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta, &
nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGT,eGT,EcRPA,EcBSE)
nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eGT,eGT,EcRPA,EcBSE)
if(exchange_kernel) then
@ -297,7 +306,7 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
end if
call ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet,triplet,eta, &
nBas,nC,nO,nV,nR,nS,ERI,eGT,eGT,EcAC)
nBas,nC,nO,nV,nR,nS,ERI_MO,eGT,eGT,EcAC)
if(exchange_kernel) then

4
src/MBPT/evGW.f90
View File

@ -34,7 +34,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
double precision,intent(in) :: PHF(nBas,nBas)
double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: cHF(nBas,nBas)
double precision,intent(in) :: Vxc(nBas,nspin)
double precision,intent(in) :: Vxc(nBas)
double precision,intent(in) :: eG0W0(nBas)
double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_MO(nBas,nBas,nBas,nBas)
@ -176,7 +176,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
! Solve the quasi-particle equation
eGW(:) = eHF(:) + SigC(:)
eGW(:) = eHF(:) + SigX(:) + SigC(:) - Vxc(:)
! Convergence criteria