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eta parameter

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This commit is contained in:
Pierre-Francois Loos 2019-09-22 21:15:53 +02:00
parent 153fe069aa
commit 8dbd12ecac
18 changed files with 209 additions and 178 deletions
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8
PyOptions.json
View File

@ -1,10 +1,10 @@
{
"Scan": {
"Start":0.8,
"Stop":1.2,
"Step":0.01
"Start":1.8,
"Stop":1.9,
"Step":0.1
},
"Basis":"6-31G",
"Basis":"VDZ",
"Outputs": {
"DataOutput": {
"Enabled":true,

8
PyOptions.template.json
View File

@ -1,10 +1,10 @@
{
"Scan": {
"Start":0.8,
"Stop":1.2,
"Step":0.01
"Start":1.8,
"Stop":1.9,
"Step":0.1
},
"Basis":"6-31G",
"Basis":"VDZ",
"Outputs": {
"DataOutput": {
"Enabled":true,

4
examples/molecule.N2
View File

@ -1,5 +1,5 @@
# nAt nEla nElb nCore nRyd
2 7 7 0 0
2 7 7 4 0
# Znuc x y z
N 0. 0. 0.
N 0. 0. 2.7
N 0. 0. 2.2

80
input/basis
View File

@ -1,38 +1,58 @@
1 6
1 6
S 8 1.00
1469.0000000 0.0007660
220.5000000 0.0058920
50.2600000 0.0296710
14.2400000 0.1091800
4.5810000 0.2827890
1.5800000 0.4531230
0.5640000 0.2747740
0.0734500 0.0097510
9046.0000000 0.0007000
1357.0000000 0.0053890
309.3000000 0.0274060
87.7300000 0.1032070
28.5600000 0.2787230
10.2100000 0.4485400
3.8380000 0.2782380
0.7466000 0.0154400
S 8 1.00
1469.0000000 -0.0001200
220.5000000 -0.0009230
50.2600000 -0.0046890
14.2400000 -0.0176820
4.5810000 -0.0489020
1.5800000 -0.0960090
0.5640000 -0.1363800
0.0734500 0.5751020
9046.0000000 -0.0001530
1357.0000000 -0.0012080
309.3000000 -0.0059920
87.7300000 -0.0245440
28.5600000 -0.0674590
10.2100000 -0.1580780
3.8380000 -0.1218310
0.7466000 0.5490030
S 1 1.00
0.0280500 1.0000000
0.2248000 1.0000000
P 3 1.00
1.5340000 0.0227840
0.2749000 0.1391070
0.0736200 0.5003750
13.5500000 0.0399190
2.9170000 0.2171690
0.7973000 0.5103190
P 1 1.00
0.0240300 1.0000000
0.2185000 1.0000000
D 1 1.00
0.1239000 1.0000000
2 3
S 3 1.00
13.0100000 0.0196850
1.9620000 0.1379770
0.4446000 0.4781480
0.8170000 1.0000000
2 6
S 8 1.00
9046.0000000 0.0007000
1357.0000000 0.0053890
309.3000000 0.0274060
87.7300000 0.1032070
28.5600000 0.2787230
10.2100000 0.4485400
3.8380000 0.2782380
0.7466000 0.0154400
S 8 1.00
9046.0000000 -0.0001530
1357.0000000 -0.0012080
309.3000000 -0.0059920
87.7300000 -0.0245440
28.5600000 -0.0674590
10.2100000 -0.1580780
3.8380000 -0.1218310
0.7466000 0.5490030
S 1 1.00
0.1220000 1.0000000
0.2248000 1.0000000
P 3 1.00
13.5500000 0.0399190
2.9170000 0.2171690
0.7973000 0.5103190
P 1 1.00
0.7270000 1.0000000
0.2185000 1.0000000
D 1 1.00
0.8170000 1.0000000

2
input/methods
View File

@ -9,6 +9,6 @@
# GF2 GF3
F F
# G0W0 evGW qsGW
T F T
T T F
# MCMP2
F

6
input/molecule
View File

@ -1,5 +1,5 @@
# nAt nEla nElb nCore nRyd
2 2 2 0 0
2 7 7 4 0
# Znuc x y z
Li 0. 0. 0.000
H 0. 0. 3.015
N 0. 0. 0.
N 0. 0. 2.2

6
input/options
View File

@ -1,5 +1,5 @@
# RHF: maxSCF thresh DIIS n_diis guess_type ortho_type
64 0.0000001 T 2 1 1
64 0.0000001 T 5 2 1
# MP:
# CC: maxSCF thresh DIIS n_diis
@ -8,7 +8,7 @@
T T
# 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
128 0.00001 T 3 F F T F F F F
# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 linearize eta
256 0.00001 T 5 F F T F F F F 0.1
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
1000000 100000 10 0.3 10000 1234 T

80
input/weight
View File

@ -1,38 +1,58 @@
1 6
1 6
S 8 1.00
1469.0000000 0.0007660
220.5000000 0.0058920
50.2600000 0.0296710
14.2400000 0.1091800
4.5810000 0.2827890
1.5800000 0.4531230
0.5640000 0.2747740
0.0734500 0.0097510
9046.0000000 0.0007000
1357.0000000 0.0053890
309.3000000 0.0274060
87.7300000 0.1032070
28.5600000 0.2787230
10.2100000 0.4485400
3.8380000 0.2782380
0.7466000 0.0154400
S 8 1.00
1469.0000000 -0.0001200
220.5000000 -0.0009230
50.2600000 -0.0046890
14.2400000 -0.0176820
4.5810000 -0.0489020
1.5800000 -0.0960090
0.5640000 -0.1363800
0.0734500 0.5751020
9046.0000000 -0.0001530
1357.0000000 -0.0012080
309.3000000 -0.0059920
87.7300000 -0.0245440
28.5600000 -0.0674590
10.2100000 -0.1580780
3.8380000 -0.1218310
0.7466000 0.5490030
S 1 1.00
0.0280500 1.0000000
0.2248000 1.0000000
P 3 1.00
1.5340000 0.0227840
0.2749000 0.1391070
0.0736200 0.5003750
13.5500000 0.0399190
2.9170000 0.2171690
0.7973000 0.5103190
P 1 1.00
0.0240300 1.0000000
0.2185000 1.0000000
D 1 1.00
0.1239000 1.0000000
2 3
S 3 1.00
13.0100000 0.0196850
1.9620000 0.1379770
0.4446000 0.4781480
0.8170000 1.0000000
2 6
S 8 1.00
9046.0000000 0.0007000
1357.0000000 0.0053890
309.3000000 0.0274060
87.7300000 0.1032070
28.5600000 0.2787230
10.2100000 0.4485400
3.8380000 0.2782380
0.7466000 0.0154400
S 8 1.00
9046.0000000 -0.0001530
1357.0000000 -0.0012080
309.3000000 -0.0059920
87.7300000 -0.0245440
28.5600000 -0.0674590
10.2100000 -0.1580780
3.8380000 -0.1218310
0.7466000 0.5490030
S 1 1.00
0.1220000 1.0000000
0.2248000 1.0000000
P 3 1.00
13.5500000 0.0399190
2.9170000 0.2171690
0.7973000 0.5103190
P 1 1.00
0.7270000 1.0000000
0.2185000 1.0000000
D 1 1.00
0.8170000 1.0000000

11
src/QuAcK/G0W0.f90
View File

@ -1,4 +1,4 @@
subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold, &
subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold,eta, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI,PHF,cHF,eHF,eG0W0)
! Perform G0W0 calculation
@ -14,6 +14,8 @@ subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold, &
logical,intent(in) :: TDA
logical,intent(in) :: singlet_manifold
logical,intent(in) :: triplet_manifold
double precision,intent(in) :: eta
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
double precision,intent(in) :: ENuc
double precision,intent(in) :: ERHF
@ -44,6 +46,8 @@ subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold, &
! Hello world
print*,eta
write(*,*)
write(*,*)'************************************************'
write(*,*)'| One-shot G0W0 calculation |'
@ -84,7 +88,7 @@ subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold, &
if(SOSEX) call excitation_density_SOSEX(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rhox(:,:,:,ispin))
call self_energy_correlation_diag(COHSEX,SOSEX,nBas,nC,nO,nV,nR,nS,eHF, &
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
@ -95,7 +99,8 @@ subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold, &
else
call renormalization_factor(SOSEX,nBas,nC,nO,nV,nR,nS,eHF,Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),Z)
call renormalization_factor(SOSEX,eta,nBas,nC,nO,nV,nR,nS,eHF, &
Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),Z(:))
endif

22
src/QuAcK/QuAcK.f90
View File

@ -65,7 +65,8 @@ program QuAcK
double precision :: thresh_CC
logical :: DIIS_CC
logical :: singlet_manifold,triplet_manifold
logical :: singlet_manifold
logical :: triplet_manifold
integer :: maxSCF_GF,n_diis_GF,renormalization
double precision :: thresh_GF
@ -74,6 +75,7 @@ program QuAcK
integer :: maxSCF_GW,n_diis_GW
double precision :: thresh_GW
logical :: DIIS_GW,COHSEX,SOSEX,BSE,TDA,G0W,GW0,linearize
double precision :: eta
integer :: nMC,nEq,nWalk,nPrint,iSeed
double precision :: dt
@ -109,11 +111,11 @@ program QuAcK
! Read options for methods
call read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_type, &
maxSCF_CC,thresh_CC,DIIS_CC,n_diis_CC, &
singlet_manifold,triplet_manifold, &
maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,renormalization, &
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,COHSEX,SOSEX,BSE,TDA,G0W,GW0,linearize, &
call read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_type, &
maxSCF_CC,thresh_CC,DIIS_CC,n_diis_CC, &
singlet_manifold,triplet_manifold, &
maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,renormalization, &
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,COHSEX,SOSEX,BSE,TDA,G0W,GW0,linearize,eta, &
nMC,nEq,nWalk,dt,nPrint,iSeed,doDrift)
! Weird stuff
@ -150,7 +152,7 @@ program QuAcK
!------------------------------------------------------------------------
call read_basis(nNuc,rNuc,nBas,nO,nV,nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell)
nS(:) = nO(:)*nV(:)
nS(:) = (nO(:) - nC(:))*nV(:)
!------------------------------------------------------------------------
! Read auxiliary basis set information
@ -455,7 +457,7 @@ program QuAcK
if(doG0W0) then
call cpu_time(start_G0W0)
call G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold, &
call G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold,eta, &
nBas,nC(1),nO(1),nV(1),nR(1),nS(1),ENuc,ERHF,Hc,H,ERI_MO_basis,PHF,cHF,eHF,eG0W0)
call cpu_time(end_G0W0)
@ -472,7 +474,7 @@ 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, &
call evGW(maxSCF_GW,thresh_GW,n_diis_GW,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_manifold,triplet_manifold,linearize,eta, &
nBas,nC(1),nO(1),nV(1),nR(1),nS(1),ENuc,ERHF,Hc,H,ERI_MO_basis,PHF,cHF,eHF,eG0W0)
call cpu_time(end_evGW)
@ -490,7 +492,7 @@ program QuAcK
call cpu_time(start_qsGW)
call qsGW(maxSCF_GW,thresh_GW,n_diis_GW, &
COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_manifold,triplet_manifold, &
COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_manifold,triplet_manifold,eta, &
nBas,nC(1),nO(1),nV(1),nR(1),nS(1),ENuc,ERHF,S,X,T,V,Hc,ERI_AO_basis,PHF,cHF,eHF)
call cpu_time(end_qsGW)

17
src/QuAcK/RHF.f90
View File

@ -61,22 +61,7 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,nBas,nO,S,T,V,Hc,ERI,X,ENuc,ERH
! Guess coefficients and eigenvalues
call mo_guess(nBas,Fp)
if(guess_type == 1) then
Fp = matmul(transpose(X),matmul(Hc,X))
cp(:,:) = Fp(:,:)
call diagonalize_matrix(nBas,cp,e)
c = matmul(X,cp)
elseif(guess_type == 2) then
call random_number(c)
endif
P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO)))
call mo_guess(nBas,nO,guess_type,S,Hc,ERI,J,K,X,cp,Fp,e,c,P)
! ON(:) = 0d0
! do i=1,nO

11
src/QuAcK/evGW.f90
View File

@ -1,4 +1,4 @@
subroutine evGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_manifold,triplet_manifold,linearize, &
subroutine evGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_manifold,triplet_manifold,linearize,eta, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI_MO_basis,PHF,cHF,eHF,eG0W0)
! Perform self-consistent eigenvalue-only GW calculation
@ -22,6 +22,7 @@ subroutine evGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
logical,intent(in) :: singlet_manifold
logical,intent(in) :: triplet_manifold
logical,intent(in) :: linearize
double precision,intent(in) :: eta
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: cHF(nBas,nBas)
@ -125,15 +126,15 @@ 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, &
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,nBas,nC,nO,nV,nR,nS,eHF,Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),Z)
call renormalization_factor(SOSEX,eta,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, &
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,nBas,nC,nO,nV,nR,nS,eGW,Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),Z)
call renormalization_factor(SOSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),Z(:))
endif

2
src/QuAcK/print_RHF.f90
View File

@ -47,7 +47,7 @@ subroutine print_RHF(nBas,nO,eHF,cHF,ENuc,ET,EV,EJ,EK,ERHF)
write(*,'(A50)') '---------------------------------------'
write(*,'(A32)') 'MO coefficients'
write(*,'(A50)') '---------------------------------------'
! call matout(nBas,nBas,cHF)
call matout(nBas,nBas,cHF)
write(*,*)
write(*,'(A50)') '---------------------------------------'
write(*,'(A32)') 'MO energies'

12
src/QuAcK/qsGW.f90
View File

@ -1,4 +1,4 @@
subroutine qsGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_manifold,triplet_manifold, &
subroutine qsGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_manifold,triplet_manifold,eta, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,S,X,T,V,Hc,ERI_AO_basis,PHF,cHF,eHF)
! Compute linear response
@ -19,6 +19,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
logical,intent(in) :: GW0
logical,intent(in) :: singlet_manifold
logical,intent(in) :: triplet_manifold
double precision,intent(in) :: eta
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
double precision,intent(in) :: ENuc
double precision,intent(in) :: ERHF
@ -142,19 +143,20 @@ subroutine qsGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
! Compute correlation part of the self-energy
call excitation_density(nBas,nC,nO,nR,nS,ERI_MO_basis,XpY(:,:,ispin),rho(:,:,:,ispin))
if(SOSEX) call excitation_density_SOSEX(nBas,nC,nO,nR,nS,ERI_MO_basis,XpY(:,:,ispin),rhox(:,:,:,ispin))
if(G0W) then
call self_energy_correlation(COHSEX,SOSEX,nBas,nC,nO,nV,nR,nS,eHF, &
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,nBas,nC,nO,nV,nR,nS,eHF,Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),Z)
call renormalization_factor(SOSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),Z)
else
call self_energy_correlation(COHSEX,SOSEX,nBas,nC,nO,nV,nR,nS,e, &
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,nBas,nC,nO,nV,nR,nS,e,Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),Z)
call renormalization_factor(SOSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),Z)
endif

14
src/QuAcK/read_options.f90
View File

@ -1,8 +1,8 @@
subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_type, &
maxSCF_CC,thresh_CC,DIIS_CC,n_diis_CC, &
singlet_manifold,triplet_manifold, &
maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,renormalization, &
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,COHSEX,SOSEX,BSE,TDA,G0W,GW0,linearize, &
subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_type, &
maxSCF_CC,thresh_CC,DIIS_CC,n_diis_CC, &
singlet_manifold,triplet_manifold, &
maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,renormalization, &
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,COHSEX,SOSEX,BSE,TDA,G0W,GW0,linearize,eta, &
nMC,nEq,nWalk,dt,nPrint,iSeed,doDrift)
! Read desired methods
@ -43,6 +43,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
logical,intent(out) :: G0W
logical,intent(out) :: GW0
logical,intent(out) :: linearize
double precision,intent(out) :: eta
integer,intent(out) :: nMC
integer,intent(out) :: nEq
@ -133,10 +134,11 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
G0W = .false.
GW0 = .false.
linearize = .false.
eta = 0d0
read(1,*)
read(1,*) maxSCF_GW,thresh_GW,answer1,n_diis_GW,answer2, &
answer3,answer4,answer5,answer6,answer7,answer8
answer3,answer4,answer5,answer6,answer7,answer8,eta
if(answer1 == 'T') DIIS_GW = .true.
if(answer2 == 'T') COHSEX = .true.

45
src/QuAcK/renormalization_factor.f90
View File

@ -1,4 +1,4 @@
subroutine renormalization_factor(SOSEX,nBas,nC,nO,nV,nR,nS,e,Omega,rho,rhox,Z)
subroutine renormalization_factor(SOSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,rhox,Z)
! Compute renormalization factor for GW
@ -8,27 +8,25 @@ subroutine renormalization_factor(SOSEX,nBas,nC,nO,nV,nR,nS,e,Omega,rho,rhox,Z)
! Input variables
logical,intent(in) :: SOSEX
double precision,intent(in) :: eta
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
double precision,intent(in) :: e(nBas),Omega(nS),rho(nBas,nBas,nS),rhox(nBas,nBas,nS)
double precision,intent(in) :: e(nBas)
double precision,intent(in) :: Omega(nS)
double precision,intent(in) :: rho(nBas,nBas,nS)
double precision,intent(in) :: rhox(nBas,nBas,nS)
! Local variables
integer :: i,j,a,b,x,jb
double precision :: eps
double precision,allocatable :: SigC(:),dSigC(:),d2SigC(:)
double precision,external :: Z_dcgw
! Output variables
double precision,intent(out) :: Z(nBas)
! Allocate
! Initialize
allocate(SigC(nBas),dSigC(nBas),d2SigC(nBas))
SigC(:) = 0d0
dSigC(:) = 0d0
d2SigC(:) = 0d0
Z(:) = 0d0
! Occupied part of the correlation self-energy
@ -38,11 +36,8 @@ subroutine renormalization_factor(SOSEX,nBas,nC,nO,nV,nR,nS,e,Omega,rho,rhox,Z)
do j=nC+1,nO
do b=nO+1,nBas-nR
jb = jb + 1
eps = e(x) - e(i) + Omega(jb)
! Z(x) = Z(x) + 2d0*Z_dcgw(eps,rho(x,i,jb))
! SigC(x) = SigC(x) + 2d0*rho(x,i,jb)**2/eps
dSigC(x) = dSigC(x) - 2d0*rho(x,i,jb)**2/eps**2
! d2SigC(x) = d2SigC(x) + 4d0*rho(x,i,jb)**2/eps**3
eps = e(x) - e(i) + Omega(jb)
Z(x) = Z(x) - 2d0*rho(x,i,jb)**2*(eps/(eps**2 + eta**2))**2
enddo
enddo
enddo
@ -56,11 +51,8 @@ subroutine renormalization_factor(SOSEX,nBas,nC,nO,nV,nR,nS,e,Omega,rho,rhox,Z)
do j=nC+1,nO
do b=nO+1,nBas-nR
jb = jb + 1
eps = e(x) - e(a) - Omega(jb)
! Z(x) = Z(x) + 2d0*Z_dcgw(eps,rho(x,a,jb))
! SigC(x) = SigC(x) + 2d0*rho(x,a,jb)**2/eps
dSigC(x) = dSigC(x) - 2d0*rho(x,a,jb)**2/eps**2
! d2SigC(x) = d2SigC(x) + 4d0*rho(x,a,jb)**2/eps**3
eps = e(x) - e(a) - Omega(jb)
Z(x) = Z(x) - 2d0*rho(x,a,jb)**2*(eps/(eps**2 + eta**2))**2
enddo
enddo
enddo
@ -78,8 +70,8 @@ subroutine renormalization_factor(SOSEX,nBas,nC,nO,nV,nR,nS,e,Omega,rho,rhox,Z)
do j=nC+1,nO
do b=nO+1,nBas-nR
jb = jb + 1
eps = e(x) - e(i) + Omega(jb)
dSigC(x) = dSigC(x) - (rho(x,i,jb)/eps)*(rhox(x,i,jb)/eps)
eps = e(x) - e(i) + Omega(jb)
Z(x) = Z(x) - (rho(x,i,jb)/eps)*(rhox(x,i,jb)/eps)
enddo
enddo
enddo
@ -93,8 +85,8 @@ subroutine renormalization_factor(SOSEX,nBas,nC,nO,nV,nR,nS,e,Omega,rho,rhox,Z)
do j=nC+1,nO
do b=nO+1,nBas-nR
jb = jb + 1
eps = e(x) - e(a) - Omega(jb)
dSigC(x) = dSigC(x) - (rho(x,a,jb)/eps)*(rhox(x,a,jb)/eps)
eps = e(x) - e(a) - Omega(jb)
Z(x) = Z(x) - (rho(x,a,jb)/eps)*(rhox(x,a,jb)/eps)
enddo
enddo
enddo
@ -104,9 +96,6 @@ subroutine renormalization_factor(SOSEX,nBas,nC,nO,nV,nR,nS,e,Omega,rho,rhox,Z)
! Compute renormalization factor from derivative of SigC
Z(:) = 1d0/(1d0-dSigC(:))
! Z(:) = 1d0 - dSigC(:) + sqrt( (1d0 - dSigC(:))**2 - 2d0*SigC(:)*d2SigC(:) )
! Z(:) = Z(:)/(SigC(:)*d2SigC(:))
Z(:) = 1d0/(1d0 - Z(:))
end subroutine renormalization_factor

26
src/QuAcK/self_energy_correlation.f90
View File

@ -1,4 +1,4 @@
subroutine self_energy_correlation(COHSEX,SOSEX,nBas,nC,nO,nV,nR,nS,e,Omega,rho,rhox,EcGM,SigC)
subroutine self_energy_correlation(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,rhox,EcGM,SigC)
! Compute correlation part of the self-energy
@ -7,14 +7,19 @@ subroutine self_energy_correlation(COHSEX,SOSEX,nBas,nC,nO,nV,nR,nS,e,Omega,rho,
! Input variables
logical,intent(in) :: COHSEX,SOSEX
logical,intent(in) :: COHSEX
logical,intent(in) :: SOSEX
double precision,intent(in) :: eta
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
double precision,intent(in) :: e(nBas),Omega(nS),rho(nBas,nBas,nS),rhox(nBas,nBas,nS)
double precision,intent(in) :: e(nBas)
double precision,intent(in) :: Omega(nS)
double precision,intent(in) :: rho(nBas,nBas,nS)
double precision,intent(in) :: rhox(nBas,nBas,nS)
! Local variables
integer :: i,j,a,b,p,x,y,jb
double precision :: eps,eta
double precision :: eps
! Output variables
@ -25,11 +30,6 @@ subroutine self_energy_correlation(COHSEX,SOSEX,nBas,nC,nO,nV,nR,nS,e,Omega,rho,
SigC = 0d0
! Infinitesimal
eta = 0.0d0
! eta = 0.001d0
! COHSEX static approximation
if(COHSEX) then
@ -118,8 +118,8 @@ subroutine self_energy_correlation(COHSEX,SOSEX,nBas,nC,nO,nV,nR,nS,e,Omega,rho,
do j=nC+1,nO
do b=nO+1,nBas-nR
jb = jb + 1
eps = e(x) - e(i) + Omega(jb)
SigC(x,y) = SigC(x,y) - rho(x,i,jb)*rhox(y,i,jb)/eps
eps = e(x) - e(i) + Omega(jb)
SigC(x,y) = SigC(x,y) - rho(x,i,jb)*rhox(y,i,jb)*eps/(eps**2 + eta**2)
enddo
enddo
enddo
@ -135,8 +135,8 @@ subroutine self_energy_correlation(COHSEX,SOSEX,nBas,nC,nO,nV,nR,nS,e,Omega,rho,
do j=nC+1,nO
do b=nO+1,nBas-nR
jb = jb + 1
eps = e(x) - e(a) - Omega(jb)
SigC(x,y) = SigC(x,y) - rho(x,a,jb)*rhox(y,a,jb)/eps
eps = e(x) - e(a) - Omega(jb)
SigC(x,y) = SigC(x,y) - rho(x,a,jb)*rhox(y,a,jb)*eps/(eps**2 + eta**2)
enddo
enddo
enddo

33
src/QuAcK/self_energy_correlation_diag.f90
View File

@ -1,4 +1,4 @@
subroutine self_energy_correlation_diag(COHSEX,SOSEX,nBas,nC,nO,nV,nR,nS,e,Omega,rho,rhox,EcGM,SigC)
subroutine self_energy_correlation_diag(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,rhox,EcGM,SigC)
! Compute diagonal of the correlation part of the self-energy
@ -7,14 +7,24 @@ subroutine self_energy_correlation_diag(COHSEX,SOSEX,nBas,nC,nO,nV,nR,nS,e,Omega
! Input variables
logical,intent(in) :: COHSEX,SOSEX
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
double precision,intent(in) :: e(nBas),Omega(nS),rho(nBas,nBas,nS),rhox(nBas,nBas,nS)
logical,intent(in) :: COHSEX
logical,intent(in) :: SOSEX
double precision,intent(in) :: eta
integer,intent(in) :: nBas
integer,intent(in) :: nC
integer,intent(in) :: nO
integer,intent(in) :: nV
integer,intent(in) :: nR
integer,intent(in) :: nS
double precision,intent(in) :: e(nBas)
double precision,intent(in) :: Omega(nS)
double precision,intent(in) :: rho(nBas,nBas,nS)
double precision,intent(in) :: rhox(nBas,nBas,nS)
! Local variables
integer :: i,j,a,b,p,x,jb
double precision :: eps,eta
double precision :: eps
double precision,external :: SigC_dcgw
! Output variables
@ -26,11 +36,6 @@ subroutine self_energy_correlation_diag(COHSEX,SOSEX,nBas,nC,nO,nV,nR,nS,e,Omega
SigC = 0d0
! Infinitesimal
eta = 0d0
! eta = 0.001d0
! COHSEX static approximation
if(COHSEX) then
@ -116,7 +121,7 @@ subroutine self_energy_correlation_diag(COHSEX,SOSEX,nBas,nC,nO,nV,nR,nS,e,Omega
do b=nO+1,nBas-nR
jb = jb + 1
eps = e(a) - e(i) + Omega(jb)
EcGM = EcGM - 2d0*rho(a,i,jb)*rho(a,i,jb)/eps
EcGM = EcGM - 2d0*rho(a,i,jb)*rho(a,i,jb)*eps/(eps**2 + eta**2)
enddo
enddo
enddo
@ -133,7 +138,7 @@ subroutine self_energy_correlation_diag(COHSEX,SOSEX,nBas,nC,nO,nV,nR,nS,e,Omega
do b=nO+1,nBas-nR
jb = jb + 1
eps = e(x) - e(i) + Omega(jb)
SigC(x) = SigC(x) - rho(x,i,jb)*rhox(x,i,jb)/eps
SigC(x) = SigC(x) - rho(x,i,jb)*rhox(x,i,jb)*eps/(eps**2 + eta**2)
enddo
enddo
enddo
@ -148,7 +153,7 @@ subroutine self_energy_correlation_diag(COHSEX,SOSEX,nBas,nC,nO,nV,nR,nS,e,Omega
do b=nO+1,nBas-nR
jb = jb + 1
eps = e(x) - e(a) - Omega(jb)
SigC(x) = SigC(x) - rho(x,a,jb)*rhox(x,a,jb)/eps
SigC(x) = SigC(x) - rho(x,a,jb)*rhox(x,a,jb)*eps/(eps**2 + eta**2)
enddo
enddo
enddo
@ -163,7 +168,7 @@ subroutine self_energy_correlation_diag(COHSEX,SOSEX,nBas,nC,nO,nV,nR,nS,e,Omega
do b=nO+1,nBas-nR
jb = jb + 1
eps = e(a) - e(i) + Omega(jb)
EcGM = EcGM + rho(a,i,jb)*rhox(a,i,jb)/eps
EcGM = EcGM + rho(a,i,jb)*rhox(a,i,jb)*eps/(eps**2 + eta**2)
enddo
enddo
enddo