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fix DIIS in GW

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This commit is contained in:
Pierre-Francois Loos 2019-04-01 15:53:39 +02:00
parent 89494730fa
commit 881220a97f
12 changed files with 197 additions and 69 deletions
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100
input/basis
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@ -1,29 +1,73 @@
1 6
S 8 1.00
2940.0000000 0.0006800
441.2000000 0.0052360
100.5000000 0.0266060
28.4300000 0.0999930
9.1690000 0.2697020
3.1960000 0.4514690
1.1590000 0.2950740
0.1811000 0.0125870
S 8 1.00
2940.0000000 -0.0001230
441.2000000 -0.0009660
100.5000000 -0.0048310
28.4300000 -0.0193140
9.1690000 -0.0532800
3.1960000 -0.1207230
1.1590000 -0.1334350
0.1811000 0.5307670
1 36
S 1 1.00
0.0589000 1.0000000
P 3 1.00
3.6190000 0.0291110
0.7110000 0.1693650
0.1951000 0.5134580
P 1 1.00
0.0601800 1.0000000
D 1 1.00
0.2380000 1.0000000
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000

2
input/methods
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@ -9,6 +9,6 @@
# GF2 GF3
F F
# G0W0 evGW qsGW
T T F
T T T
# MCMP2
F

4
input/molecule
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@ -1,4 +1,4 @@
# nAt nEla nElb nCore nRyd
1 2 2 0 0
1 1 1 0 0
# Znuc x y z
Be 0.0 0.0 0.0
X 0.0 0.0 0.0

60
input/weight
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@ -1,29 +1,39 @@
1 6
S 8 1.00
2940.0000000 0.0006800
441.2000000 0.0052360
100.5000000 0.0266060
28.4300000 0.0999930
9.1690000 0.2697020
3.1960000 0.4514690
1.1590000 0.2950740
0.1811000 0.0125870
S 8 1.00
2940.0000000 -0.0001230
441.2000000 -0.0009660
100.5000000 -0.0048310
28.4300000 -0.0193140
9.1690000 -0.0532800
3.1960000 -0.1207230
1.1590000 -0.1334350
0.1811000 0.5307670
1 10
S 9 1.00
6863.0000000 0.0002360
1030.0000000 0.0018260
234.7000000 0.0094520
66.5600000 0.0379570
21.6900000 0.1199650
7.7340000 0.2821620
2.9160000 0.4274040
1.1300000 0.2662780
0.1101000 -0.0072750
S 9 1.00
6863.0000000 -0.0000430
1030.0000000 -0.0003330
234.7000000 -0.0017360
66.5600000 -0.0070120
21.6900000 -0.0231260
7.7340000 -0.0581380
2.9160000 -0.1145560
1.1300000 -0.1359080
0.1101000 0.5774410
S 1 1.00
0.0589000 1.0000000
0.2577000 1.0000000
S 1 1.00
0.0440900 1.0000000
P 3 1.00
3.6190000 0.0291110
0.7110000 0.1693650
0.1951000 0.5134580
7.4360000 0.0107360
1.5770000 0.0628540
0.4352000 0.2481800
P 1 1.00
0.0601800 1.0000000
0.1438000 1.0000000
P 1 1.00
0.0499400 1.0000000
D 1 1.00
0.2380000 1.0000000
0.3480000 1.0000000
D 1 1.00
0.1803000 1.0000000
F 1 1.00
0.3250000 1.0000000

2
src/QuAcK/G0W0.f90
View File

@ -1,5 +1,5 @@
subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,P,ERI_AO_basis,ERI_MO_basis,cHF,eHF,eG0W0)
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,ERI_AO_basis,ERI_MO_basis,P,cHF,eHF,eG0W0)
! Perform G0W0 calculation

7
src/QuAcK/QuAcK.f90
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@ -405,7 +405,7 @@ program QuAcK
call cpu_time(start_G0W0)
call G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,PHF,ERI_AO_basis,ERI_MO_basis,cHF,eHF,eG0W0)
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,ERI_AO_basis,ERI_MO_basis,PHF,cHF,eHF,eG0W0)
call cpu_time(end_G0W0)
t_G0W0 = end_G0W0 - start_G0W0
@ -421,9 +421,8 @@ program QuAcK
if(doevGW) then
call cpu_time(start_evGW)
call evGW(maxSCF_GW,thresh_GW,n_diis_GW, &
COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_manifold,triplet_manifold,linearize, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,ERI_AO_basis,ERI_MO_basis,PHF,cHF,eHF,eHF)
call evGW(maxSCF_GW,thresh_GW,n_diis_GW,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_manifold,triplet_manifold,linearize, &
nBas,nC(1),nO(1),nV(1),nR(1),nS(1),ENuc,ERHF,Hc,ERI_AO_basis,ERI_MO_basis,PHF,cHF,eHF,eG0W0)
call cpu_time(end_evGW)
t_evGW = end_evGW - start_evGW

13
src/QuAcK/evGW.f90
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@ -20,7 +20,8 @@ subroutine evGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
logical :: dRPA,linear_mixing
integer :: ispin,nSCF,n_diis
double precision :: Conv,EcRPA,lambda
double precision :: rcond
double precision :: Conv,EcRPA,EcGM,lambda
double precision,allocatable :: error_diis(:,:),e_diis(:,:)
double precision,allocatable :: eGW(:),eOld(:),Z(:)
double precision,allocatable :: H(:,:),SigmaC(:)
@ -98,13 +99,13 @@ subroutine evGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
if(G0W) then
call self_energy_correlation_diag(COHSEX,SOSEX,nBas,nC,nO,nV,nR,nS,eHF, &
Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),SigmaC)
Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),EcGM,SigmaC)
call renormalization_factor(SOSEX,nBas,nC,nO,nV,nR,nS,eHF,Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),Z)
else
call self_energy_correlation_diag(COHSEX,SOSEX,nBas,nC,nO,nV,nR,nS,eGW, &
Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),SigmaC)
Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),EcGM,SigmaC)
call renormalization_factor(SOSEX,nBas,nC,nO,nV,nR,nS,eGW,Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),Z)
endif
@ -139,7 +140,11 @@ subroutine evGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
else
n_diis = min(n_diis+1,max_diis)
call DIIS_extrapolation(nBas,nBas,n_diis,error_diis,e_diis,eGW-eOld,eGW)
call DIIS_extrapolation(rcond,nBas,nBas,n_diis,error_diis,e_diis,eGW-eOld,eGW)
! Reset DIIS if required
if(abs(rcond) < 1d-15) n_diis = 0
endif

65
src/QuAcK/excitation_density_RI.f90 Normal file
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@ -0,0 +1,65 @@
subroutine excitation_density_RI(nBas,nC,nO,nR,nS,c,G,XpY,rho)
! Compute excitation densities in the RI approximation
implicit none
! Input variables
integer,intent(in) :: nBas,nC,nO,nR,nS
double precision,intent(in) :: c(nBas,nBas),G(nBas,nBas,nBas,nBas),XpY(nS,nS)
! Local variables
double precision,allocatable :: scr(:,:,:)
integer :: mu,nu,la,si,ia,jb,x,y,j,b
! Output variables
double precision,intent(out) :: rho(nBas,nBas,nS)
! Memory allocation
allocate(scr(nBas,nBas,nS))
rho(:,:,:) = 0d0
do nu=1,nBas
do si=1,nBas
do ia=1,nS
jb = 0
do j=nC+1,nO
do b=nO+1,nBas-nR
jb = jb + 1
rho(nu,si,ia) = rho(nu,si,ia) + c(nu,j)*XpY(ia,jb)*c(si,b)
enddo
enddo
enddo
enddo
enddo
scr(:,:,:) = 0d0
do mu=1,nBas
do la=1,nBas
do ia=1,nS
do nu=1,nBas
do si=1,nBas
scr(mu,la,ia) = scr(mu,la,ia) + G(mu,nu,la,si)*rho(nu,si,ia)
enddo
enddo
enddo
enddo
enddo
rho(:,:,:) = 0d0
do ia=1,nS
do x=nC+1,nBas-nR
do y=nC+1,nBas-nR
do mu=1,nBas
do la=1,nBas
rho(x,y,ia) = rho(x,y,ia) + c(mu,x)*scr(mu,la,ia)*c(la,y)
enddo
enddo
enddo
enddo
enddo
end subroutine excitation_density_RI

7
src/QuAcK/qsGW.f90
View File

@ -22,6 +22,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
logical :: dRPA
integer :: nSCF,nBasSq,ispin,n_diis
double precision :: EcRPA,EcGM,Conv
double precision :: rcond
double precision,external :: trace_matrix
double precision,allocatable :: error_diis(:,:),F_diis(:,:)
double precision,allocatable :: Omega(:,:),XpY(:,:,:),rho(:,:,:,:),rhox(:,:,:,:)
@ -136,7 +137,11 @@ subroutine qsGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
! DIIS extrapolation
n_diis = min(n_diis+1,max_diis)
call DIIS_extrapolation(nBasSq,nBasSq,n_diis,error_diis,F_diis,error,F)
call DIIS_extrapolation(rcond,nBasSq,nBasSq,n_diis,error_diis,F_diis,error,F)
! Reset DIIS if required
if(abs(rcond) < 1d-15) n_diis = 0
! Diagonalize Hamiltonian in AO basis

2
src/QuAcK/self_energy_correlation.f90
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@ -66,7 +66,7 @@ subroutine self_energy_correlation(COHSEX,SOSEX,nBas,nC,nO,nV,nR,nS,e,Omega,rho,
enddo
enddo
EcGM=0d0
EcGM = 0d0
do i=nC+1,nO
EcGM = EcGM + SigC(i,i)
enddo

4
src/QuAcK/self_energy_correlation_diag.f90
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@ -66,7 +66,7 @@ subroutine self_energy_correlation_diag(COHSEX,SOSEX,nBas,nC,nO,nV,nR,nS,e,Omega
! GM correlation energy
EcGM=0d0
EcGM = 0d0
do i=nC+1,nO
EcGM = EcGM + SigC(i)
enddo
@ -109,7 +109,7 @@ subroutine self_energy_correlation_diag(COHSEX,SOSEX,nBas,nC,nO,nV,nR,nS,e,Omega
! GM correlation energy
EcGM=0d0
EcGM = 0d0
do i=nC+1,nO
do a=nO+1,nBas-nR
jb = 0

0
src/QuAcK/DIIS_extrapolation.f90 → src/utils/DIIS_extrapolation.f90
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