PTEROSOR/QuAcK
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COHSEX done and debugged

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This commit is contained in:
Pierre-Francois Loos 2019-10-24 08:07:31 +02:00
parent 8c2b2f5e86
commit fb4251e419
11 changed files with 61 additions and 142 deletions
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57
input/basis
View File

@ -1,52 +1,9 @@
1 9
S 9 1.00
1.469000D+03 7.660000D-04
2.205000D+02 5.892000D-03
5.026000D+01 2.967100D-02
1.424000D+01 1.091800D-01
4.581000D+00 2.827890D-01
1.580000D+00 4.531230D-01
5.640000D-01 2.747740D-01
7.345000D-02 9.751000D-03
2.805000D-02 -3.180000D-03
S 9 1.00
1.469000D+03 -1.200000D-04
2.205000D+02 -9.230000D-04
5.026000D+01 -4.689000D-03
1.424000D+01 -1.768200D-02
4.581000D+00 -4.890200D-02
1.580000D+00 -9.600900D-02
5.640000D-01 -1.363800D-01
7.345000D-02 5.751020D-01
2.805000D-02 5.176610D-01
1 3
S 3 1.00
38.3600000 0.0238090
5.7700000 0.1548910
1.2400000 0.4699870
S 1 1.00
2.805000D-02 1.000000D+00
S 1 1.00
8.600000D-03 1.000000D+00
P 4 1.00
1.534000D+00 2.278400D-02
2.749000D-01 1.391070D-01
7.362000D-02 5.003750D-01
2.403000D-02 5.084740D-01
0.2976000 1.0000000
P 1 1.00
2.403000D-02 1.000000D+00
P 1 1.00
5.800000D-03 1.000000D+00
D 1 1.00
1.144000D-01 1.0000000
D 1 1.00
7.330000D-02 1.000000D+00
2 5
S 4 1.00
1.301000D+01 1.968500D-02
1.962000D+00 1.379770D-01
4.446000D-01 4.781480D-01
1.220000D-01 5.012400D-01
S 1 1.00
1.220000D-01 1.000000D+00
S 1 1.00
0.0297400 1.0000000
P 1 1.00
7.270000D-01 1.0000000
P 1 1.00
0.1410000 1.0000000
1.2750000 1.0000000

6
input/methods
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@ -5,12 +5,12 @@
# CCD CCSD CCSD(T)
F F F
# CIS TDHF ppRPA ADC
F F T F
F F F F
# GF2 GF3
F F
# G0W0 evGW qsGW
F F F
# G0T0 evGT qsGT
T F F
# G0T0 evGT qsGT
F F F
# MCMP2
F

5
input/molecule
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@ -1,5 +1,4 @@
# nAt nEla nElb nCore nRyd
2 2 2 0 0
1 1 1 0 0
# Znuc x y z
Li 0. 0. 0.
H 0. 0. 3.09839495
He 0.0 0.0 0.0

2
input/options
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@ -9,6 +9,6 @@
# GF: maxSCF thresh DIIS n_diis renormalization
64 0.00001 T 10 3
# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 linearize eta
256 0.0000001 T 5 F F T F F F T 0.000
256 0.0000001 T 5 T F F F F F F 0.000
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
1000000 100000 10 0.3 10000 1234 T

57
input/weight
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@ -1,52 +1,9 @@
1 9
S 9 1.00
1.469000D+03 7.660000D-04
2.205000D+02 5.892000D-03
5.026000D+01 2.967100D-02
1.424000D+01 1.091800D-01
4.581000D+00 2.827890D-01
1.580000D+00 4.531230D-01
5.640000D-01 2.747740D-01
7.345000D-02 9.751000D-03
2.805000D-02 -3.180000D-03
S 9 1.00
1.469000D+03 -1.200000D-04
2.205000D+02 -9.230000D-04
5.026000D+01 -4.689000D-03
1.424000D+01 -1.768200D-02
4.581000D+00 -4.890200D-02
1.580000D+00 -9.600900D-02
5.640000D-01 -1.363800D-01
7.345000D-02 5.751020D-01
2.805000D-02 5.176610D-01
1 3
S 3 1.00
38.3600000 0.0238090
5.7700000 0.1548910
1.2400000 0.4699870
S 1 1.00
2.805000D-02 1.000000D+00
S 1 1.00
8.600000D-03 1.000000D+00
P 4 1.00
1.534000D+00 2.278400D-02
2.749000D-01 1.391070D-01
7.362000D-02 5.003750D-01
2.403000D-02 5.084740D-01
0.2976000 1.0000000
P 1 1.00
2.403000D-02 1.000000D+00
P 1 1.00
5.800000D-03 1.000000D+00
D 1 1.00
1.144000D-01 1.0000000
D 1 1.00
7.330000D-02 1.000000D+00
2 5
S 4 1.00
1.301000D+01 1.968500D-02
1.962000D+00 1.379770D-01
4.446000D-01 4.781480D-01
1.220000D-01 5.012400D-01
S 1 1.00
1.220000D-01 1.000000D+00
S 1 1.00
0.0297400 1.0000000
P 1 1.00
7.270000D-01 1.0000000
P 1 1.00
0.1410000 1.0000000
1.2750000 1.0000000

12
src/QuAcK/G0W0.f90
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@ -89,19 +89,11 @@ subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold,eta, &
call self_energy_correlation_diag(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,eHF, &
Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),EcGM,SigC)
! COHSEX static approximation
! Compute renormalization factor
if(COHSEX) then
Z(:) = 1d0
else
call renormalization_factor(SOSEX,eta,nBas,nC,nO,nV,nR,nS,eHF, &
call renormalization_factor(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,eHF, &
Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),Z(:))
endif
! Solve the quasi-particle equation
eG0W0(:) = eHF(:) + Z(:)*SigC(:)

6
src/QuAcK/evGW.f90
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@ -128,13 +128,15 @@ subroutine evGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
call self_energy_correlation_diag(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,eHF, &
Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),EcGM,SigC)
call renormalization_factor(SOSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),Z(:))
call renormalization_factor(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,eHF, &
Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),Z(:))
else
call self_energy_correlation_diag(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,eGW, &
Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),EcGM,SigC)
call renormalization_factor(SOSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),Z(:))
call renormalization_factor(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,eGW, &
Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),Z(:))
endif

2
src/QuAcK/linear_response.f90
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@ -90,6 +90,6 @@ subroutine linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI,rho,EcRP
EcRPA = 0.5d0*(sum(Omega) - trace_matrix(nS,A))
print*,'EcRPA = ',EcRPA
! print*,'EcRPA = ',EcRPA
end subroutine linear_response

4
src/QuAcK/linear_response_pp.f90
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@ -60,8 +60,8 @@ subroutine linear_response_pp(ispin,BSE,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,Omega1,X1
! Off-diagonal blocks
M( 1:nVV ,nVV+1:nOO+nVV) = + B(1:nVV,1:nOO)
M(nVV+1:nOO+nVV, 1:nVV) = - transpose(B(1:nVV,1:nOO))
M( 1:nVV ,nVV+1:nOO+nVV) = - B(1:nVV,1:nOO)
M(nVV+1:nOO+nVV, 1:nVV) = + transpose(B(1:nVV,1:nOO))
! print*, 'pp-RPA matrix'
! call matout(nOO+nVV,nOO+nVV,M(:,:))

6
src/QuAcK/qsGW.f90
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@ -151,13 +151,15 @@ subroutine qsGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
call self_energy_correlation(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,eHF, &
Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),EcGM,SigC)
call renormalization_factor(SOSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),Z)
call renormalization_factor(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,eHF, &
Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),Z)
else
call self_energy_correlation(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,e, &
Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),EcGM,SigC)
call renormalization_factor(SOSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),Z)
call renormalization_factor(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,e, &
Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),Z)
endif

12
src/QuAcK/renormalization_factor.f90
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@ -1,4 +1,4 @@
subroutine renormalization_factor(SOSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,rhox,Z)
subroutine renormalization_factor(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,rhox,Z)
! Compute renormalization factor for GW
@ -7,6 +7,7 @@ subroutine renormalization_factor(SOSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,rhox
! Input variables
logical,intent(in) :: COHSEX
logical,intent(in) :: SOSEX
double precision,intent(in) :: eta
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
@ -28,6 +29,15 @@ subroutine renormalization_factor(SOSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,rhox
Z(:) = 0d0
! static COHSEX approximation
if(COHSEX) then
Z(:) = 1d0
return
end if
! Occupied part of the correlation self-energy
do x=nC+1,nBas-nR