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evUGW

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This commit is contained in:
Pierre-Francois Loos 2020-09-24 22:50:56 +02:00
parent a611ee7442
commit 875b53b7d0
10 changed files with 444 additions and 47 deletions
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54
input/basis
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@ -1,30 +1,38 @@
1 6 1 6
S 8 S 8
1 1469.0000000 0.0007660 1 6665.0000000 0.0006920
2 220.5000000 0.0058920 2 1000.0000000 0.0053290
3 50.2600000 0.0296710 3 228.0000000 0.0270770
4 14.2400000 0.1091800 4 64.7100000 0.1017180
5 4.5810000 0.2827890 5 21.0600000 0.2747400
6 1.5800000 0.4531230 6 7.4950000 0.4485640
7 0.5640000 0.2747740 7 2.7970000 0.2850740
8 0.0734500 0.0097510 8 0.5215000 0.0152040
S 8 S 8
1 1469.0000000 -0.0001200 1 6665.0000000 -0.0001460
2 220.5000000 -0.0009230 2 1000.0000000 -0.0011540
3 50.2600000 -0.0046890 3 228.0000000 -0.0057250
4 14.2400000 -0.0176820 4 64.7100000 -0.0233120
5 4.5810000 -0.0489020 5 21.0600000 -0.0639550
6 1.5800000 -0.0960090 6 7.4950000 -0.1499810
7 0.5640000 -0.1363800 7 2.7970000 -0.1272620
8 0.0734500 0.5751020 8 0.5215000 0.5445290
S 1 S 1
1 0.0280500 1.0000000 1 0.1596000 1.0000000
P 3 P 3
1 1.5340000 0.0227840 1 9.4390000 0.0381090
2 0.2749000 0.1391070 2 2.0020000 0.2094800
3 0.0736200 0.5003750 3 0.5456000 0.5085570
P 1 P 1
1 0.0240300 1.0000000 1 0.1517000 1.0000000
D 1 D 1
1 0.1239000 1.0000000 1 0.5500000 1.0000000
2 3
S 3
1 13.0100000 0.0196850
2 1.9620000 0.1379770
3 0.4446000 0.4781480
S 1
1 0.1220000 1.0000000
P 1
1 0.7270000 1.0000000

13
input/methods
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@ -1,20 +1,21 @@
# RHF UHF MOM # RHF UHF MOM
F T F F T F
# MP2 MP3 MP2-F12 # MP2* MP3 MP2-F12
F F F F F F
# CCD CCSD CCSD(T) # CCD CCSD CCSD(T)
F F F F F F
# drCCD rCCD lCCD pCCD # drCCD rCCD lCCD pCCD
F F F F F F F F
# CIS CID CISD # CIS* CID CISD
T F F F F F
# RPA RPAx ppRPA # RPA* RPAx* ppRPA
F F F F F F
# G0F2 evGF2 G0F3 evGF3 # G0F2 evGF2 G0F3 evGF3
F F F F F F F F
# G0W0 evGW qsGW # G0W0* evGW* qsGW
F F F T T F
# G0T0 evGT qsGT # G0T0 evGT qsGT
F F F F F F
# MCMP2 # MCMP2
F F
# * unrestricted version available

5
input/molecule
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@ -1,4 +1,5 @@
# nAt nEla nElb nCore nRyd # nAt nEla nElb nCore nRyd
1 2 1 0 0 2 4 3 0 0
# Znuc x y z # Znuc x y z
Li 0.0 0.0 0.0 C 0. 0. -0.16245872
H 0. 0. 1.93436816

5
input/molecule.xyz
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@ -1,3 +1,4 @@
1 2
Li 0.0000000000 0.0000000000 0.0000000000 C 0.0000000000 0.0000000000 -0.0859694585
H 0.0000000000 0.0000000000 1.0236236215

8
input/options
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@ -1,5 +1,5 @@
# RHF: maxSCF thresh DIIS n_diis guess_type ortho_type # RHF: maxSCF thresh DIIS n_diis guess_type ortho_type
64 0.0000001 T 5 1 1 64 0.00001 T 5 1 1
# MP: # MP:
# CC: maxSCF thresh DIIS n_diis # CC: maxSCF thresh DIIS n_diis
@ -9,10 +9,10 @@
# GF: maxSCF thresh DIIS n_diis lin eta renorm # GF: maxSCF thresh DIIS n_diis lin eta renorm
256 0.00001 T 5 T 0.0 3 256 0.00001 T 5 T 0.0 3
# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 # GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
256 0.00001 T 5 F 0.0 F F F F F 256 0.00001 T 5 T 0.0 F F F F F
# ACFDT: AC Kx XBS # ACFDT: AC Kx XBS
T F T F F T
# BSE: BSE dBSE dTDA evDyn # BSE: BSE dBSE dTDA evDyn
T T T T F F T T
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
1000000 100000 10 0.3 10000 1234 T 1000000 100000 10 0.3 10000 1234 T

15
src/QuAcK/QuAcK.f90
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@ -823,9 +823,18 @@ program QuAcK
if(doevGW) then if(doevGW) then
call cpu_time(start_evGW) call cpu_time(start_evGW)
call evGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX, & if(unrestricted) then
BSE,TDA_W,TDA,G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta_GW, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI_MO,PHF,cHF,eHF,eG0W0) call evUGW(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,nBas,nC,nO,nV,nR,nS,ENuc, &
ERHF,Hc,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,ERI_MO_abab,PHF,cHF,eHF,eG0W0)
else
call evGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX, &
BSE,TDA_W,TDA,G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta_GW, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,ERI_MO,PHF,cHF,eHF,eG0W0)
end if
call cpu_time(end_evGW) call cpu_time(end_evGW)
t_evGW = end_evGW - start_evGW t_evGW = end_evGW - start_evGW

5
src/QuAcK/UG0W0.f90
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@ -179,9 +179,8 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,ev
if(BSE) then if(BSE) then
call unrestricted_Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta, & call unrestricted_Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta,nBas,nC,nO,nV,nR,nS, &
nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab, & ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,eHF,eGW,EcBSE)
eHF,eGW,EcBSE)
! if(exchange_kernel) then ! if(exchange_kernel) then
! !

7
src/QuAcK/evGW.f90
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@ -1,6 +1,6 @@
subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, & subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H, & G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,ERI, &
ERI,PHF,cHF,eHF,eG0W0) PHF,cHF,eHF,eG0W0)
! Perform self-consistent eigenvalue-only GW calculation ! Perform self-consistent eigenvalue-only GW calculation
@ -36,7 +36,6 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
double precision,intent(in) :: PHF(nBas,nBas) double precision,intent(in) :: PHF(nBas,nBas)
double precision,intent(in) :: eG0W0(nBas) double precision,intent(in) :: eG0W0(nBas)
double precision,intent(in) :: Hc(nBas,nBas) double precision,intent(in) :: Hc(nBas,nBas)
double precision,intent(in) :: H(nBas,nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
! Local variables ! Local variables

307
src/QuAcK/evUGW.f90 Normal file
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@ -0,0 +1,307 @@
subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, &
G0W,GW0,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta,nBas,nC,nO,nV,nR,nS,ENuc, &
ERHF,Hc,ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,PHF,cHF,eHF,eG0W0)
! Perform self-consistent eigenvalue-only GW calculation
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: maxSCF
integer,intent(in) :: max_diis
double precision,intent(in) :: thresh
double precision,intent(in) :: ENuc
double precision,intent(in) :: ERHF
logical,intent(in) :: doACFDT
logical,intent(in) :: exchange_kernel
logical,intent(in) :: doXBS
logical,intent(in) :: COHSEX
logical,intent(in) :: BSE
logical,intent(in) :: TDA_W
logical,intent(in) :: TDA
logical,intent(in) :: dBSE
logical,intent(in) :: dTDA
logical,intent(in) :: evDyn
logical,intent(in) :: G0W
logical,intent(in) :: GW0
logical,intent(in) :: spin_conserved
logical,intent(in) :: spin_flip
double precision,intent(in) :: eta
integer,intent(in) :: nBas
integer,intent(in) :: nC(nspin)
integer,intent(in) :: nO(nspin)
integer,intent(in) :: nV(nspin)
integer,intent(in) :: nR(nspin)
integer,intent(in) :: nS(nspin)
double precision,intent(in) :: eHF(nBas,nspin)
double precision,intent(in) :: cHF(nBas,nBas,nspin)
double precision,intent(in) :: PHF(nBas,nBas,nspin)
double precision,intent(in) :: eG0W0(nBas,nspin)
double precision,intent(in) :: Hc(nBas,nBas)
double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_abab(nBas,nBas,nBas,nBas)
! Local variables
logical :: linear_mixing
integer :: is
integer :: ispin
integer :: nSCF
integer :: n_diis
double precision :: rcond(nspin)
double precision :: Conv
double precision :: EcRPA
double precision :: EcBSE(nspin)
double precision :: EcAC(nspin)
double precision :: EcGM
double precision :: alpha
double precision,allocatable :: error_diis(:,:,:)
double precision,allocatable :: e_diis(:,:,:)
double precision,allocatable :: eGW(:,:)
double precision,allocatable :: eOld(:,:)
double precision,allocatable :: Z(:,:)
integer :: nS_aa,nS_bb,nS_sc
double precision,allocatable :: SigC(:,:)
double precision,allocatable :: OmRPA(:)
double precision,allocatable :: XpY_RPA(:,:)
double precision,allocatable :: XmY_RPA(:,:)
double precision,allocatable :: rho_RPA(:,:,:,:)
! Hello world
write(*,*)
write(*,*)'************************************************'
write(*,*)'| Self-consistent evGW calculation |'
write(*,*)'************************************************'
write(*,*)
! COHSEX approximation
if(COHSEX) then
write(*,*) 'COHSEX approximation activated!'
write(*,*)
end if
! TDA for W
if(TDA_W) then
write(*,*) 'Tamm-Dancoff approximation for dynamic screening!'
write(*,*)
end if
! TDA
if(TDA) then
write(*,*) 'Tamm-Dancoff approximation activated!'
write(*,*)
end if
! GW0
if(GW0) then
write(*,*) 'GW0 scheme activated!'
write(*,*)
end if
! G0W
if(G0W) then
write(*,*) 'G0W scheme activated!'
write(*,*)
end if
! Linear mixing
linear_mixing = .false.
alpha = 0.2d0
! Memory allocation
nS_aa = nS(1)
nS_bb = nS(2)
nS_sc = nS_aa + nS_bb
allocate(eGW(nBas,nspin),eOld(nBas,nspin),Z(nBas,nspin),SigC(nBas,nspin),OmRPA(nS_sc), &
XpY_RPA(nS_sc,nS_sc),XmY_RPA(nS_sc,nS_sc),rho_RPA(nBas,nBas,nS_sc,nspin), &
error_diis(nBas,max_diis,nspin),e_diis(nBas,max_diis,nspin))
! Initialization
nSCF = 0
ispin = 1
n_diis = 0
Conv = 1d0
e_diis(:,:,:) = 0d0
error_diis(:,:,:) = 0d0
eGW(:,:) = eG0W0(:,:)
eOld(:,:) = eGW(:,:)
Z(:,:) = 1d0
!------------------------------------------------------------------------
! Main loop
!------------------------------------------------------------------------
do while(Conv > thresh .and. nSCF <= maxSCF)
! Compute screening
if(.not. GW0 .or. nSCF == 0) then
call unrestricted_linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0, &
eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
endif
!----------------------!
! Excitation densities !
!----------------------!
call unrestricted_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA)
!------------------------------------------------!
! Compute self-energy and renormalization factor !
!------------------------------------------------!
if(G0W) then
call unrestricted_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nS_sc,eHF,OmRPA,rho_RPA,SigC)
call unrestricted_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS_sc,eHF,OmRPA,rho_RPA,Z)
else
call unrestricted_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nS_sc,eGW,OmRPA,rho_RPA,SigC)
call unrestricted_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS_sc,eGW,OmRPA,rho_RPA,Z)
endif
!-----------------------------------!
! Solve the quasi-particle equation !
!-----------------------------------!
eGW(:,:) = eHF(:,:) + SigC(:,:)
! Convergence criteria
Conv = maxval(abs(eGW(:,:) - eOld(:,:)))
! Print results
call print_evUGW(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA)
! Linear mixing or DIIS extrapolation
if(linear_mixing) then
eGW(:,:) = alpha*eGW(:,:) + (1d0 - alpha)*eOld(:,:)
else
n_diis = min(n_diis+1,max_diis)
do is=1,nspin
call DIIS_extrapolation(rcond(ispin),nBas,nBas,n_diis,error_diis(:,:,is), &
e_diis(:,:,is),eGW(:,is)-eOld(:,is),eGW(:,is))
end do
! Reset DIIS if required
if(minval(rcond(:)) < 1d-15) n_diis = 0
endif
! Save quasiparticles energy for next cycle
eOld(:,:) = eGW(:,:)
! Increment
nSCF = nSCF + 1
enddo
!------------------------------------------------------------------------
! End main loop
!------------------------------------------------------------------------
! Plot stuff
! call plot_GW(nBas,nC,nO,nV,nR,nS,eHF,eGW,Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin))
! Did it actually converge?
if(nSCF == maxSCF+1) then
write(*,*)
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
write(*,*)' Convergence failed '
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
write(*,*)
stop
endif
! Deallocate memory
deallocate(eOld,Z,SigC,OmRPA,XpY_RPA,XmY_RPA,rho_RPA,error_diis,e_diis)
! Perform BSE calculation
if(BSE) then
call unrestricted_Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta,nBas,nC,nO,nV,nR,nS, &
ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,eGW,eGW,EcBSE)
! if(exchange_kernel) then
! EcBSE(1) = 0.5d0*EcBSE(1)
! EcBSE(2) = 1.5d0*EcBSE(2)
! end if
! write(*,*)
! write(*,*)'-------------------------------------------------------------------------------'
! write(*,'(2X,A50,F20.10)') 'Tr@BSE@evGW correlation energy (singlet) =',EcBSE(1)
! write(*,'(2X,A50,F20.10)') 'Tr@BSE@evGW correlation energy (triplet) =',EcBSE(2)
! write(*,'(2X,A50,F20.10)') 'Tr@BSE@evGW correlation energy =',EcBSE(1) + EcBSE(2)
! write(*,'(2X,A50,F20.10)') 'Tr@BSE@evGW total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2)
! write(*,*)'-------------------------------------------------------------------------------'
! write(*,*)
! Compute the BSE correlation energy via the adiabatic connection
! if(doACFDT) then
! write(*,*) '------------------------------------------------------'
! write(*,*) 'Adiabatic connection version of BSE correlation energy'
! write(*,*) '------------------------------------------------------'
! write(*,*)
! if(doXBS) then
! write(*,*) '*** scaled screening version (XBS) ***'
! write(*,*)
! end if
! call ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,eGW,eGW,EcAC)
! write(*,*)
! write(*,*)'-------------------------------------------------------------------------------'
! write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW correlation energy (singlet) =',EcAC(1)
! write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW correlation energy (triplet) =',EcAC(2)
! write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW correlation energy =',EcAC(1) + EcAC(2)
! write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW total energy =',ENuc + ERHF + EcAC(1) + EcAC(2)
! write(*,*)'-------------------------------------------------------------------------------'
! write(*,*)
! end if
endif
end subroutine evUGW

72
src/QuAcK/print_evUGW.f90 Normal file
View File

@ -0,0 +1,72 @@
subroutine print_evUGW(nBas,nO,nSCF,Conv,e,ENuc,EHF,SigC,Z,eGW,EcRPA)
! Print one-electron energies and other stuff for evGW
implicit none
include 'parameters.h'
integer,intent(in) :: nBas
integer,intent(in) :: nO(nspin)
integer,intent(in) :: nSCF
double precision,intent(in) :: ENuc
double precision,intent(in) :: EHF
double precision,intent(in) :: EcRPA
double precision,intent(in) :: Conv
double precision,intent(in) :: e(nBas,nspin)
double precision,intent(in) :: SigC(nBas,nspin)
double precision,intent(in) :: Z(nBas,nspin)
double precision,intent(in) :: eGW(nBas,nspin)
integer :: p
double precision :: HOMO
double precision :: LUMO
double precision :: Gap
! HOMO and LUMO
HOMO = max(eGW(nO(1),1),eGW(nO(2),2))
LUMO = min(eGW(nO(1)+1,1),eGW(nO(2)+1,2))
Gap = LUMO - HOMO
! Dump results
write(*,*)'-------------------------------------------------------------------------------&
-------------------------------------------------'
if(nSCF < 10) then
write(*,'(1X,A21,I1,A1,I1,A12)')' Self-consistent evG',nSCF,'W',nSCF,' calculation'
else
write(*,'(1X,A21,I2,A1,I2,A12)')' Self-consistent evG',nSCF,'W',nSCF,' calculation'
endif
write(*,*)'-------------------------------------------------------------------------------&
-------------------------------------------------'
write(*,'(A1,A3,A1,A30,A1,A30,A1,A30,A1,A30,A1)') &
'|',' ','|','e_HF ','|','Sig_c ','|','Z ','|','e_QP ','|'
write(*,'(A1,A3,A1,2A15,A1,2A15,A1,2A15,A1,2A15,A1)') &
'|','#','|','up ','dw ','|','up ','dw ','|','up ','dw ','|','up ','dw ','|'
write(*,*)'-------------------------------------------------------------------------------&
-------------------------------------------------'
do p=1,nBas
write(*,'(A1,I3,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1)') &
'|',p,'|',e(p,1)*HaToeV,e(p,2)*HaToeV,'|',SigC(p,1)*HaToeV,SigC(p,2)*HaToeV,'|', &
Z(p,1),Z(p,2),'|',eGW(p,1)*HaToeV,eGW(p,2)*HaToeV,'|'
enddo
write(*,*)'-------------------------------------------------------------------------------&
-------------------------------------------------'
write(*,'(2X,A10,I3)') 'Iteration ',nSCF
write(*,'(2X,A14,F15.5)')'Convergence = ',Conv
write(*,*)'-------------------------------------------------------------------------------&
-------------------------------------------------'
write(*,'(2X,A30,F15.6)') 'evGW HOMO energy (eV):',HOMO*HaToeV
write(*,'(2X,A30,F15.6)') 'evGW LUMO energy (eV):',LUMO*HaToeV
write(*,'(2X,A30,F15.6)') 'evGW HOMO-LUMO gap (eV):',Gap*HaToeV
write(*,*)'-------------------------------------------------------------------------------&
-------------------------------------------------'
write(*,'(2X,A30,F15.6)') 'RPA@evGW total energy =',ENuc + EHF + EcRPA
write(*,'(2X,A30,F15.6)') 'RPA@evGW correlation energy =',EcRPA
write(*,*)'-------------------------------------------------------------------------------&
-------------------------------------------------'
write(*,*)
end subroutine print_evUGW