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fix bug in BSE triplet

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This commit is contained in:
Pierre-Francois Loos 2020-06-09 21:24:37 +02:00
parent da8ef4fa5b
commit b6bbeb3f3b
25 changed files with 1180 additions and 121 deletions
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240
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7 2.7970000 -0.1272620
8 0.5215000 0.5445290
S 1
1 0.1596000 1.0000000
S 1
1 0.0469000 1.0000000
P 3
1 9.4390000 0.0381090
2 2.0020000 0.2094800
3 0.5456000 0.5085570
P 1
1 0.1517000 1.0000000
P 1
1 0.0404100 1.0000000
D 1
1 0.5500000 1.0000000
D 1
1 0.1510000 1.0000000
3 9
S 8
1 11720.0000000 0.0007100
2 1759.0000000 0.0054700
3 400.8000000 0.0278370
4 113.7000000 0.1048000
5 37.0300000 0.2830620
6 13.2700000 0.4487190
7 5.0250000 0.2709520
8 1.0130000 0.0154580
S 8
1 11720.0000000 -0.0001600
2 1759.0000000 -0.0012630
3 400.8000000 -0.0062670
4 113.7000000 -0.0257160
5 37.0300000 -0.0709240
6 13.2700000 -0.1654110
7 5.0250000 -0.1169550
8 1.0130000 0.5573680
S 1
1 0.3023000 1.0000000
S 1
1 0.0789600 1.0000000
P 3
1 17.7000000 0.0430180
2 3.8540000 0.2289130
3 1.0460000 0.5087280
P 1
1 0.2753000 1.0000000
P 1
1 0.0685600 1.0000000
D 1
1 1.1850000 1.0000000
D 1
1 0.3320000 1.0000000
4 9
S 8
1 11720.0000000 0.0007100
2 1759.0000000 0.0054700
3 400.8000000 0.0278370
4 113.7000000 0.1048000
5 37.0300000 0.2830620
6 13.2700000 0.4487190
7 5.0250000 0.2709520
8 1.0130000 0.0154580
S 8
1 11720.0000000 -0.0001600
2 1759.0000000 -0.0012630
3 400.8000000 -0.0062670
4 113.7000000 -0.0257160
5 37.0300000 -0.0709240
6 13.2700000 -0.1654110
7 5.0250000 -0.1169550
8 1.0130000 0.5573680
S 1
1 0.3023000 1.0000000
S 1
1 0.0789600 1.0000000
P 3
1 17.7000000 0.0430180
2 3.8540000 0.2289130
3 1.0460000 0.5087280
P 1
1 0.2753000 1.0000000
P 1
1 0.0685600 1.0000000
D 1
1 1.1850000 1.0000000
D 1
1 0.3320000 1.0000000
5 5
S 3
1 13.0100000 0.0196850
2 1.9620000 0.1379770
3 0.4446000 0.4781480
S 1
1 0.1220000 1.0000000
S 1
1 0.0297400 1.0000000
P 1
1 0.7270000 1.0000000
P 1
1 0.1410000 1.0000000
6 5
S 3
1 13.0100000 0.0196850
2 1.9620000 0.1379770
3 0.4446000 0.4781480
S 1
1 0.1220000 1.0000000
S 1
1 0.0297400 1.0000000
P 1
1 0.7270000 1.0000000
P 1
1 0.1410000 1.0000000

2
examples/molecule.H2
View File

@ -2,4 +2,4 @@
2 1 1 0 0 2 1 1 0 0
# Znuc x y z # Znuc x y z
H 0. 0. 0. H 0. 0. 0.
H 0. 0. 10.1 H 0. 0. 1.4

4
examples/molecule.HeH+
View File

@ -1,5 +1,5 @@
# nAt nEla nElb nCore nRyd # nAt nEla nElb nCore nRyd
2 1 1 0 0 2 1 1 0 0
# Znuc x y z # Znuc x y z
He 0. 0. -0.5 He 0. 0. 0.0
H 0. 0. +0.5 H 0. 0. 1.4632

11
examples/molecule.acrolein Normal file
View File

@ -0,0 +1,11 @@
# nAt nEla nElb nCore nRyd
8 15 15 0 0
# Znuc x y z
C -1.11645072 -0.68348783 0.00000000
C 1.20647847 0.83714564 0.00000000
C 3.46831059 -0.28872636 0.00000000
O -3.23666415 0.19187203 0.00000000
H -0.80613858 -2.74747338 0.00000000
H 0.98699813 2.86613511 0.00000000
H 5.20930864 0.77443560 0.00000000
H 3.60951559 -2.33000749 0.00000000

9
examples/molecule.diacetylene Normal file
View File

@ -0,0 +1,9 @@
# nAt nEla nElb nCore nRyd
6 13 13 0 0
# Znuc x y z
C 0.00000000 0.00000000 1.29447700
C 0.00000000 0.00000000 -1.29447700
C 0.00000000 0.00000000 3.58448429
C 0.00000000 0.00000000 -3.58448429
H 0.00000000 0.00000000 5.58943003
H 0.00000000 0.00000000 -5.58943003

9
examples/molecule.glyoxal Normal file
View File

@ -0,0 +1,9 @@
# nAt nEla nElb nCore nRyd
6 15 15 0 0
# Znuc x y z
C 1.21360282 0.75840215 0.00000000
C -1.21360282 -0.75840215 0.00000000
O 3.25581408 -0.26453186 0.00000000
O -3.25581408 0.26453186 0.00000000
H 0.96135276 2.81883243 0.00000000
H -0.96135276 -2.81883243 0.00000000

127
input/basis
View File

@ -1,64 +1,71 @@
1 6 1 9
S 9 S 8
1 9.046000E+03 7.000000E-04 1 9046.0000000 0.0007000
2 1.357000E+03 5.389000E-03 2 1357.0000000 0.0053890
3 3.093000E+02 2.740600E-02 3 309.3000000 0.0274060
4 8.773000E+01 1.032070E-01 4 87.7300000 0.1032070
5 2.856000E+01 2.787230E-01 5 28.5600000 0.2787230
6 1.021000E+01 4.485400E-01 6 10.2100000 0.4485400
7 3.838000E+00 2.782380E-01 7 3.8380000 0.2782380
8 7.466000E-01 1.544000E-02 8 0.7466000 0.0154400
9 2.248000E-01 -2.864000E-03 S 8
S 9 1 9046.0000000 -0.0001530
1 9.046000E+03 -1.530000E-04 2 1357.0000000 -0.0012080
2 1.357000E+03 -1.208000E-03 3 309.3000000 -0.0059920
3 3.093000E+02 -5.992000E-03 4 87.7300000 -0.0245440
4 8.773000E+01 -2.454400E-02 5 28.5600000 -0.0674590
5 2.856000E+01 -6.745900E-02 6 10.2100000 -0.1580780
6 1.021000E+01 -1.580780E-01 7 3.8380000 -0.1218310
7 3.838000E+00 -1.218310E-01 8 0.7466000 0.5490030
8 7.466000E-01 5.490030E-01
9 2.248000E-01 5.788150E-01
S 1 S 1
1 2.248000E-01 1.000000E+00 1 0.2248000 1.0000000
P 4
1 1.355000E+01 3.991900E-02
2 2.917000E+00 2.171690E-01
3 7.973000E-01 5.103190E-01
4 2.185000E-01 4.622140E-01
P 1
1 2.185000E-01 1.000000E+00
D 1
1 8.170000E-01 1.0000000
2 6
S 9
1 9.046000E+03 7.000000E-04
2 1.357000E+03 5.389000E-03
3 3.093000E+02 2.740600E-02
4 8.773000E+01 1.032070E-01
5 2.856000E+01 2.787230E-01
6 1.021000E+01 4.485400E-01
7 3.838000E+00 2.782380E-01
8 7.466000E-01 1.544000E-02
9 2.248000E-01 -2.864000E-03
S 9
1 9.046000E+03 -1.530000E-04
2 1.357000E+03 -1.208000E-03
3 3.093000E+02 -5.992000E-03
4 8.773000E+01 -2.454400E-02
5 2.856000E+01 -6.745900E-02
6 1.021000E+01 -1.580780E-01
7 3.838000E+00 -1.218310E-01
8 7.466000E-01 5.490030E-01
9 2.248000E-01 5.788150E-01
S 1 S 1
1 2.248000E-01 1.000000E+00 1 0.0612400 1.0000000
P 4 P 3
1 1.355000E+01 3.991900E-02 1 13.5500000 0.0399190
2 2.917000E+00 2.171690E-01 2 2.9170000 0.2171690
3 7.973000E-01 5.103190E-01 3 0.7973000 0.5103190
4 2.185000E-01 4.622140E-01
P 1 P 1
1 2.185000E-01 1.000000E+00 1 0.2185000 1.0000000
P 1
1 0.0561100 1.0000000
D 1 D 1
1 8.170000E-01 1.0000000 1 0.8170000 1.0000000
D 1
1 0.2300000 1.0000000
2 9
S 8
1 9046.0000000 0.0007000
2 1357.0000000 0.0053890
3 309.3000000 0.0274060
4 87.7300000 0.1032070
5 28.5600000 0.2787230
6 10.2100000 0.4485400
7 3.8380000 0.2782380
8 0.7466000 0.0154400
S 8
1 9046.0000000 -0.0001530
2 1357.0000000 -0.0012080
3 309.3000000 -0.0059920
4 87.7300000 -0.0245440
5 28.5600000 -0.0674590
6 10.2100000 -0.1580780
7 3.8380000 -0.1218310
8 0.7466000 0.5490030
S 1
1 0.2248000 1.0000000
S 1
1 0.0612400 1.0000000
P 3
1 13.5500000 0.0399190
2 2.9170000 0.2171690
3 0.7973000 0.5103190
P 1
1 0.2185000 1.0000000
P 1
1 0.0561100 1.0000000
D 1
1 0.8170000 1.0000000
D 1
1 0.2300000 1.0000000

4
input/options
View File

@ -8,8 +8,8 @@
T T T T
# GF: maxSCF thresh DIIS n_diis lin renorm BSE TDA eta # GF: maxSCF thresh DIIS n_diis lin renorm BSE TDA eta
256 0.00001 T 5 T 3 T T 0.00367493 256 0.00001 T 5 T 3 T T 0.00367493
# GW/GT: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 lin eta # GW/GT: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA_W TDA G0W GW0 lin eta
256 0.00001 T 5 F F T F F F T 0.00367493 256 0.00001 T 5 F F T F F F F T 0.00367493
# ACFDT: AC Kx XBS # ACFDT: AC Kx XBS
F F T F F T
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift

7
src/QuAcK/ACFDT.f90
View File

@ -1,4 +1,4 @@
subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA,BSE,singlet_manifold,triplet_manifold,eta, & subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet_manifold,triplet_manifold,eta, &
nBas,nC,nO,nV,nR,nS,ERI,eW,e,Omega,XpY,XmY,rho,EcAC) nBas,nC,nO,nV,nR,nS,ERI,eW,e,Omega,XpY,XmY,rho,EcAC)
! Compute the correlation energy via the adiabatic connection fluctuation dissipation theorem ! Compute the correlation energy via the adiabatic connection fluctuation dissipation theorem
@ -12,6 +12,7 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA,BSE,singlet_manifold,triplet_man
logical,intent(in) :: doXBS logical,intent(in) :: doXBS
logical,intent(in) :: exchange_kernel logical,intent(in) :: exchange_kernel
logical,intent(in) :: dRPA logical,intent(in) :: dRPA
logical,intent(in) :: TDA_W
logical,intent(in) :: TDA logical,intent(in) :: TDA
logical,intent(in) :: BSE logical,intent(in) :: BSE
logical,intent(in) :: singlet_manifold logical,intent(in) :: singlet_manifold
@ -77,7 +78,7 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA,BSE,singlet_manifold,triplet_man
if(doXBS) then if(doXBS) then
call linear_response(ispin,dRPA,.false.,.false.,eta,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI, & call linear_response(ispin,dRPA,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI, &
rho(:,:,:,ispin),EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) rho(:,:,:,ispin),EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin)) call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
@ -123,7 +124,7 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA,BSE,singlet_manifold,triplet_man
if(doXBS) then if(doXBS) then
call linear_response(ispin,dRPA,.false.,.false.,eta,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI, & call linear_response(1,dRPA,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI, &
rho(:,:,:,ispin),EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) rho(:,:,:,ispin),EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin)) call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))

1
src/QuAcK/AOtoMO_integral_transform.f90
View File

@ -78,4 +78,5 @@ subroutine AOtoMO_integral_transform(nBas,c,ERI_AO_basis,ERI_MO_basis)
enddo enddo
enddo enddo
end subroutine AOtoMO_integral_transform end subroutine AOtoMO_integral_transform

11
src/QuAcK/Bethe_Salpeter.f90
View File

@ -1,4 +1,4 @@
subroutine Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, & subroutine Bethe_Salpeter(TDA_W,TDA,singlet_manifold,triplet_manifold,eta, &
nBas,nC,nO,nV,nR,nS,ERI,eW,eGW,OmRPA,XpY_RPA,XmY_RPA,rho_RPA,EcRPA,EcBSE) nBas,nC,nO,nV,nR,nS,ERI,eW,eGW,OmRPA,XpY_RPA,XmY_RPA,rho_RPA,EcRPA,EcBSE)
! Compute the Bethe-Salpeter excitation energies ! Compute the Bethe-Salpeter excitation energies
@ -8,6 +8,7 @@ subroutine Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, &
! Input variables ! Input variables
logical,intent(in) :: TDA_W
logical,intent(in) :: TDA logical,intent(in) :: TDA
logical,intent(in) :: singlet_manifold logical,intent(in) :: singlet_manifold
logical,intent(in) :: triplet_manifold logical,intent(in) :: triplet_manifold
@ -52,9 +53,9 @@ subroutine Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, &
ispin = 1 ispin = 1
EcBSE(ispin) = 0d0 EcBSE(ispin) = 0d0
! Compute RPA screening ! Compute (singlet) RPA screening
call linear_response(ispin,.true.,.false.,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI, & call linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI, &
rho_RPA(:,:,:,ispin),EcRPA(ispin),OmRPA(:,ispin),XpY_RPA(:,:,ispin),XmY_RPA(:,:,ispin)) rho_RPA(:,:,:,ispin),EcRPA(ispin),OmRPA(:,ispin),XpY_RPA(:,:,ispin),XmY_RPA(:,:,ispin))
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA(:,:,ispin),rho_RPA(:,:,:,ispin)) call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA(:,:,ispin),rho_RPA(:,:,:,ispin))
@ -99,9 +100,9 @@ subroutine Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, &
ispin = 2 ispin = 2
EcBSE(ispin) = 0d0 EcBSE(ispin) = 0d0
! Compute RPA screening ! Compute (singlet) RPA screening
call linear_response(ispin,.true.,.false.,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI, & call linear_response(1,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI, &
rho_RPA(:,:,:,ispin),EcRPA(ispin),OmRPA(:,ispin),XpY_RPA(:,:,ispin),XmY_RPA(:,:,ispin)) rho_RPA(:,:,:,ispin),EcRPA(ispin),OmRPA(:,ispin),XpY_RPA(:,:,ispin),XmY_RPA(:,:,ispin))
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA(:,:,ispin),rho_RPA(:,:,:,ispin)) call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA(:,:,ispin),rho_RPA(:,:,:,ispin))

7
src/QuAcK/G0T0.f90
View File

@ -1,4 +1,4 @@
subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA,singlet_manifold,triplet_manifold, & subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,singlet_manifold,triplet_manifold, &
linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,eG0T0) linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,eG0T0)
! Perform one-shot calculation with a T-matrix self-energy (G0T0) ! Perform one-shot calculation with a T-matrix self-energy (G0T0)
@ -12,6 +12,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA,singlet_manifold,triplet_m
logical,intent(in) :: exchange_kernel logical,intent(in) :: exchange_kernel
logical,intent(in) :: doXBS logical,intent(in) :: doXBS
logical,intent(in) :: BSE logical,intent(in) :: BSE
logical,intent(in) :: TDA_W
logical,intent(in) :: TDA logical,intent(in) :: TDA
logical,intent(in) :: singlet_manifold logical,intent(in) :: singlet_manifold
logical,intent(in) :: triplet_manifold logical,intent(in) :: triplet_manifold
@ -210,7 +211,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA,singlet_manifold,triplet_m
allocate(Omega(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin),rho(nBas,nBas,nS,nspin)) allocate(Omega(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin),rho(nBas,nBas,nS,nspin))
call Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, & call Bethe_Salpeter(TDA_W,TDA,singlet_manifold,triplet_manifold,eta, &
nBas,nC,nO,nV,nR,nS,ERI,eHF,eG0T0,Omega,XpY,XmY,rho,EcRPA,EcBSE) nBas,nC,nO,nV,nR,nS,ERI,eHF,eG0T0,Omega,XpY,XmY,rho,EcRPA,EcBSE)
if(exchange_kernel) then if(exchange_kernel) then
@ -245,7 +246,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA,singlet_manifold,triplet_m
end if end if
call ACFDT(exchange_kernel,doXBS,.true.,TDA,BSE,singlet_manifold,triplet_manifold,eta, & call ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet_manifold,triplet_manifold,eta, &
nBas,nC,nO,nV,nR,nS,ERI,eHF,eG0T0,Omega,XpY,XmY,rho,EcAC) nBas,nC,nO,nV,nR,nS,ERI,eHF,eG0T0,Omega,XpY,XmY,rho,EcAC)
if(exchange_kernel) then if(exchange_kernel) then

26
src/QuAcK/G0W0.f90
View File

@ -1,4 +1,4 @@
subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA, & subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
singlet_manifold,triplet_manifold,linearize,eta, & singlet_manifold,triplet_manifold,linearize,eta, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI,PHF,cHF,eHF,eGW) nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI,PHF,cHF,eHF,eGW)
@ -16,6 +16,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA, &
logical,intent(in) :: COHSEX logical,intent(in) :: COHSEX
logical,intent(in) :: SOSEX logical,intent(in) :: SOSEX
logical,intent(in) :: BSE logical,intent(in) :: BSE
logical,intent(in) :: TDA_W
logical,intent(in) :: TDA logical,intent(in) :: TDA
logical,intent(in) :: singlet_manifold logical,intent(in) :: singlet_manifold
logical,intent(in) :: triplet_manifold logical,intent(in) :: triplet_manifold
@ -34,7 +35,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA, &
! Local variables ! Local variables
logical :: print_W = .false. logical :: print_W = .true.
integer :: ispin integer :: ispin
double precision :: EcRPA(nspin) double precision :: EcRPA(nspin)
double precision :: EcBSE(nspin) double precision :: EcBSE(nspin)
@ -72,6 +73,16 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA, &
if(COHSEX) write(*,*) 'COHSEX approximation activated!' if(COHSEX) write(*,*) 'COHSEX approximation activated!'
write(*,*) write(*,*)
! TDA for W
if(TDA_W) write(*,*) 'Tamm-Dancoff approximation for dynamic screening!'
write(*,*)
! TDA
if(TDA) write(*,*) 'Tamm-Dancoff approximation activated!'
write(*,*)
! Spin manifold ! Spin manifold
ispin = 1 ispin = 1
@ -83,7 +94,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA, &
! Compute linear response ! Compute linear response
call linear_response(ispin,.true.,.false.,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI, & call linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI, &
rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
! Compute correlation part of the self-energy ! Compute correlation part of the self-energy
@ -125,15 +136,16 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA, &
! Dump results ! Dump results
if(print_W) call print_excitation('RPA ',ispin,nS,Omega(:,ispin)) if(print_W) call print_excitation('RPA@G0W0 ',ispin,nS,Omega(:,ispin))
call print_G0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA(ispin),EcGM) call print_G0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA(ispin),EcGM)
! Compute the RPA correlation energy ! Compute the RPA correlation energy
call linear_response(ispin,.true.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI, & call linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI, &
rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10)') 'Tr@RPA@G0W0 correlation energy (singlet) =',EcRPA(1) write(*,'(2X,A50,F20.10)') 'Tr@RPA@G0W0 correlation energy (singlet) =',EcRPA(1)
@ -151,7 +163,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA, &
if(BSE) then if(BSE) then
call Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, & call Bethe_Salpeter(TDA_W,TDA,singlet_manifold,triplet_manifold,eta, &
nBas,nC,nO,nV,nR,nS,ERI,eHF,eGW,Omega,XpY,XmY,rho,EcRPA,EcBSE) nBas,nC,nO,nV,nR,nS,ERI,eHF,eGW,Omega,XpY,XmY,rho,EcRPA,EcBSE)
if(exchange_kernel) then if(exchange_kernel) then
@ -186,7 +198,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA, &
end if end if
call ACFDT(exchange_kernel,doXBS,.true.,TDA,BSE,singlet_manifold,triplet_manifold,eta, & call ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet_manifold,triplet_manifold,eta, &
nBas,nC,nO,nV,nR,nS,ERI,eHF,eGW,Omega,XpY,XmY,rho,EcAC) nBas,nC,nO,nV,nR,nS,ERI,eHF,eGW,Omega,XpY,XmY,rho,EcAC)
if(exchange_kernel) then if(exchange_kernel) then

18
src/QuAcK/QuAcK.f90
View File

@ -101,7 +101,7 @@ program QuAcK
integer :: maxSCF_GW,n_diis_GW integer :: maxSCF_GW,n_diis_GW
double precision :: thresh_GW double precision :: thresh_GW
logical :: DIIS_GW,COHSEX,SOSEX,BSE_GW,TDA_GW,G0W,GW0,linGW logical :: DIIS_GW,COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW,G0W,GW0,linGW
double precision :: eta_GW double precision :: eta_GW
integer :: nMC,nEq,nWalk,nPrint,iSeed integer :: nMC,nEq,nWalk,nPrint,iSeed
@ -147,7 +147,7 @@ program QuAcK
maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,renormGF, & maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,renormGF, &
BSE_GF,TDA_GF,eta_GF, & BSE_GF,TDA_GF,eta_GF, &
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW, & maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW, &
COHSEX,SOSEX,BSE_GW,TDA_GW,G0W,GW0,linGW,eta_GW, & COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW,G0W,GW0,linGW,eta_GW, &
doACFDT,exchange_kernel,doXBS, & doACFDT,exchange_kernel,doXBS, &
nMC,nEq,nWalk,dt,nPrint,iSeed,doDrift) nMC,nEq,nWalk,dt,nPrint,iSeed,doDrift)
@ -671,7 +671,7 @@ program QuAcK
if(doG0W0) then if(doG0W0) then
call cpu_time(start_G0W0) call cpu_time(start_G0W0)
call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE_GW,TDA_GW, & call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW, &
singlet_manifold,triplet_manifold,linGW,eta_GW, & singlet_manifold,triplet_manifold,linGW,eta_GW, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI_MO,PHF,cHF,eHF,eG0W0) nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI_MO,PHF,cHF,eHF,eG0W0)
call cpu_time(end_G0W0) call cpu_time(end_G0W0)
@ -690,7 +690,7 @@ program QuAcK
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, & call evGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX, &
BSE_GW,TDA_GW,G0W,GW0,singlet_manifold,triplet_manifold,eta_GW, & BSE_GW,TDA_W,TDA_GW,G0W,GW0,singlet_manifold,triplet_manifold,eta_GW, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI_MO,PHF,cHF,eHF,eG0W0) nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI_MO,PHF,cHF,eHF,eG0W0)
call cpu_time(end_evGW) call cpu_time(end_evGW)
@ -708,7 +708,7 @@ program QuAcK
call cpu_time(start_qsGW) call cpu_time(start_qsGW)
call qsGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX, & call qsGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX, &
BSE_GW,TDA_GW,G0W,GW0,singlet_manifold,triplet_manifold,eta_GW, & BSE_GW,TDA_W,TDA_GW,G0W,GW0,singlet_manifold,triplet_manifold,eta_GW, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO,PHF,cHF,eHF) nBas,nC,nO,nV,nR,nS,ENuc,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO,PHF,cHF,eHF)
call cpu_time(end_qsGW) call cpu_time(end_qsGW)
@ -727,7 +727,7 @@ program QuAcK
if(doG0T0) then if(doG0T0) then
call cpu_time(start_G0T0) call cpu_time(start_G0T0)
call G0T0(doACFDT,exchange_kernel,doXBS,BSE_GW,TDA_GW, & call G0T0(doACFDT,exchange_kernel,doXBS,BSE_GW,TDA_W,TDA_GW, &
singlet_manifold,triplet_manifold,linGW,eta_GW, & singlet_manifold,triplet_manifold,linGW,eta_GW, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eG0T0) nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eG0T0)
call cpu_time(end_G0T0) call cpu_time(end_G0T0)
@ -746,7 +746,7 @@ program QuAcK
call cpu_time(start_evGT) call cpu_time(start_evGT)
call evGT(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS, & call evGT(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS, &
BSE_GW,TDA_GW,singlet_manifold,triplet_manifold,eta_GW, & BSE_GW,TDA_W,TDA_GW,singlet_manifold,triplet_manifold,eta_GW, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eG0T0) nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eG0T0)
call cpu_time(end_evGT) call cpu_time(end_evGT)
@ -862,7 +862,7 @@ program QuAcK
! Long-range G0W0 calculation ! Long-range G0W0 calculation
call cpu_time(start_G0W0) call cpu_time(start_G0W0)
call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE_GW,TDA_GW, & call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW, &
singlet_manifold,triplet_manifold,linGW,eta_GW, & singlet_manifold,triplet_manifold,linGW,eta_GW, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI_ERF_MO,PHF,cHF,eHF,eG0W0) nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI_ERF_MO,PHF,cHF,eHF,eG0W0)
call cpu_time(end_G0W0) call cpu_time(end_G0W0)
@ -876,7 +876,7 @@ program QuAcK
ERI_ERF_MO(:,:,:,:) = ERI_MO(:,:,:,:) - ERI_ERF_MO(:,:,:,:) ERI_ERF_MO(:,:,:,:) = ERI_MO(:,:,:,:) - ERI_ERF_MO(:,:,:,:)
call cpu_time(start_G0T0) call cpu_time(start_G0T0)
call G0T0(doACFDT,exchange_kernel,doXBS,BSE_GW,TDA_GW, & call G0T0(doACFDT,exchange_kernel,doXBS,BSE_GW,TDA_W,TDA_GW, &
singlet_manifold,triplet_manifold,linGW,eta_GW, & singlet_manifold,triplet_manifold,linGW,eta_GW, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_ERF_MO,eHF,eG0T0) nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_ERF_MO,eHF,eG0T0)
call cpu_time(end_G0T0) call cpu_time(end_G0T0)

2
src/QuAcK/RPA.f90
View File

@ -103,7 +103,7 @@ subroutine RPA(doACFDT,exchange_kernel,singlet_manifold,triplet_manifold,eta, &
write(*,*) '------------------------------------------------------' write(*,*) '------------------------------------------------------'
write(*,*) write(*,*)
call ACFDT(exchange_kernel,.false.,.true.,.false.,.false.,singlet_manifold,triplet_manifold,eta, & call ACFDT(exchange_kernel,.false.,.true.,.false.,.false.,.false.,singlet_manifold,triplet_manifold,eta, &
nBas,nC,nO,nV,nR,nS,ERI,e,e,Omega,XpY,XmY,rho,EcAC) nBas,nC,nO,nV,nR,nS,ERI,e,e,Omega,XpY,XmY,rho,EcAC)
if(exchange_kernel) then if(exchange_kernel) then

2
src/QuAcK/RPAx.f90
View File

@ -105,7 +105,7 @@ subroutine RPAx(doACFDT,exchange_kernel,singlet_manifold,triplet_manifold,eta, &
write(*,*) '-------------------------------------------------------' write(*,*) '-------------------------------------------------------'
write(*,*) write(*,*)
call ACFDT(exchange_kernel,.false.,.false.,.false.,.false.,singlet_manifold,triplet_manifold,eta, & call ACFDT(exchange_kernel,.false.,.false.,.false.,.false.,.false.,singlet_manifold,triplet_manifold,eta, &
nBas,nC,nO,nV,nR,nS,ERI,e,e,Omega,XpY,XmY,rho,EcAC) nBas,nC,nO,nV,nR,nS,ERI,e,e,Omega,XpY,XmY,rho,EcAC)
if(exchange_kernel) then if(exchange_kernel) then

8
src/QuAcK/evGT.f90
View File

@ -1,4 +1,5 @@
subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA,singlet_manifold,triplet_manifold, & subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
BSE,TDA_W,TDA,singlet_manifold,triplet_manifold, &
eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,eG0T0) eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,eG0T0)
! Perform eigenvalue self-consistent calculation with a T-matrix self-energy (evGT) ! Perform eigenvalue self-consistent calculation with a T-matrix self-energy (evGT)
@ -15,6 +16,7 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA,sin
logical,intent(in) :: exchange_kernel logical,intent(in) :: exchange_kernel
logical,intent(in) :: doXBS logical,intent(in) :: doXBS
logical,intent(in) :: BSE logical,intent(in) :: BSE
logical,intent(in) :: TDA_W
logical,intent(in) :: TDA logical,intent(in) :: TDA
logical,intent(in) :: singlet_manifold logical,intent(in) :: singlet_manifold
logical,intent(in) :: triplet_manifold logical,intent(in) :: triplet_manifold
@ -257,7 +259,7 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA,sin
allocate(Omega(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin),rho(nBas,nBas,nS,nspin)) allocate(Omega(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin),rho(nBas,nBas,nS,nspin))
call Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, & call Bethe_Salpeter(TDA_W,TDA,singlet_manifold,triplet_manifold,eta, &
nBas,nC,nO,nV,nR,nS,ERI,eGT,eGT,Omega,XpY,XmY,rho,EcRPA,EcBSE) nBas,nC,nO,nV,nR,nS,ERI,eGT,eGT,Omega,XpY,XmY,rho,EcRPA,EcBSE)
if(exchange_kernel) then if(exchange_kernel) then
@ -292,7 +294,7 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA,sin
end if end if
call ACFDT(exchange_kernel,doXBS,.true.,TDA,BSE,singlet_manifold,triplet_manifold,eta, & call ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet_manifold,triplet_manifold,eta, &
nBas,nC,nO,nV,nR,nS,ERI,eGT,eGT,Omega,XpY,XmY,rho,EcAC) nBas,nC,nO,nV,nR,nS,ERI,eGT,eGT,Omega,XpY,XmY,rho,EcAC)
if(exchange_kernel) then if(exchange_kernel) then

22
src/QuAcK/evGW.f90
View File

@ -1,6 +1,5 @@
subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA,G0W,GW0, & subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA,G0W,GW0, &
singlet_manifold,triplet_manifold,eta, & singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI,PHF,cHF,eHF,eG0W0)
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI,PHF,cHF,eHF,eG0W0)
! Perform self-consistent eigenvalue-only GW calculation ! Perform self-consistent eigenvalue-only GW calculation
@ -20,6 +19,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
logical,intent(in) :: COHSEX logical,intent(in) :: COHSEX
logical,intent(in) :: SOSEX logical,intent(in) :: SOSEX
logical,intent(in) :: BSE logical,intent(in) :: BSE
logical,intent(in) :: TDA_W
logical,intent(in) :: TDA logical,intent(in) :: TDA
logical,intent(in) :: G0W logical,intent(in) :: G0W
logical,intent(in) :: GW0 logical,intent(in) :: GW0
@ -78,6 +78,16 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
if(COHSEX) write(*,*) 'COHSEX approximation activated!' if(COHSEX) write(*,*) 'COHSEX approximation activated!'
write(*,*) write(*,*)
! TDA for W
if(TDA_W) write(*,*) 'Tamm-Dancoff approximation for dynamic screening!'
write(*,*)
! TDA
if(TDA) write(*,*) 'Tamm-Dancoff approximation activated!'
write(*,*)
! Linear mixing ! Linear mixing
linear_mixing = .false. linear_mixing = .false.
@ -112,7 +122,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
if(.not. GW0 .or. nSCF == 0) then if(.not. GW0 .or. nSCF == 0) then
call linear_response(ispin,.true.,.false.,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI, & call linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI, &
rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
endif endif
@ -217,7 +227,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
if(BSE) then if(BSE) then
call Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, & call Bethe_Salpeter(TDA_W,TDA,singlet_manifold,triplet_manifold,eta, &
nBas,nC,nO,nV,nR,nS,ERI,eGW,eGW,Omega,XpY,XmY,rho,EcRPA,EcBSE) nBas,nC,nO,nV,nR,nS,ERI,eGW,eGW,Omega,XpY,XmY,rho,EcRPA,EcBSE)
write(*,*) write(*,*)
@ -245,7 +255,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
end if end if
call ACFDT(exchange_kernel,doXBS,.true.,TDA,BSE,singlet_manifold,triplet_manifold,eta, & call ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet_manifold,triplet_manifold,eta, &
nBas,nC,nO,nV,nR,nS,ERI,eGW,eGW,Omega,XpY,XmY,rho,EcAC) nBas,nC,nO,nV,nR,nS,ERI,eGW,eGW,Omega,XpY,XmY,rho,EcAC)
write(*,*) write(*,*)

1
src/QuAcK/excitation_density.f90
View File

@ -34,5 +34,4 @@ subroutine excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,rho)
enddo enddo
enddo enddo
end subroutine excitation_density end subroutine excitation_density

19
src/QuAcK/qsGW.f90
View File

@ -1,5 +1,5 @@
subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, & subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_manifold,triplet_manifold,eta, & COHSEX,SOSEX,BSE,TDA_W,TDA,G0W,GW0,singlet_manifold,triplet_manifold,eta, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,S,X,T,V,Hc,ERI_AO_basis,ERI_MO_basis,PHF,cHF,eHF) nBas,nC,nO,nV,nR,nS,ENuc,ERHF,S,X,T,V,Hc,ERI_AO_basis,ERI_MO_basis,PHF,cHF,eHF)
! Perform a quasiparticle self-consistent GW calculation ! Perform a quasiparticle self-consistent GW calculation
@ -18,6 +18,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
logical,intent(in) :: COHSEX logical,intent(in) :: COHSEX
logical,intent(in) :: SOSEX logical,intent(in) :: SOSEX
logical,intent(in) :: BSE logical,intent(in) :: BSE
logical,intent(in) :: TDA_W
logical,intent(in) :: TDA logical,intent(in) :: TDA
logical,intent(in) :: G0W logical,intent(in) :: G0W
logical,intent(in) :: GW0 logical,intent(in) :: GW0
@ -100,6 +101,16 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
if(COHSEX) write(*,*) 'COHSEX approximation activated!' if(COHSEX) write(*,*) 'COHSEX approximation activated!'
write(*,*) write(*,*)
! TDA for W
if(TDA_W) write(*,*) 'Tamm-Dancoff approximation for dynamic screening!'
write(*,*)
! TDA
if(TDA) write(*,*) 'Tamm-Dancoff approximation activated!'
write(*,*)
! Memory allocation ! Memory allocation
allocate(eGW(nBas),c(nBas,nBas),cp(nBas,nBas),P(nBas,nBas),F(nBas,nBas),Fp(nBas,nBas), & allocate(eGW(nBas),c(nBas,nBas),cp(nBas,nBas),P(nBas,nBas),F(nBas,nBas),Fp(nBas,nBas), &
@ -141,7 +152,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
if(.not. GW0 .or. nSCF == 0) then if(.not. GW0 .or. nSCF == 0) then
call linear_response(ispin,.true.,.false.,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO_basis, & call linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO_basis, &
rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
endif endif
@ -259,7 +270,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
if(BSE) then if(BSE) then
call Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, & call Bethe_Salpeter(TDA_W,TDA,singlet_manifold,triplet_manifold,eta, &
nBas,nC,nO,nV,nR,nS,ERI_MO_basis,eGW,eGW,Omega,XpY,XmY,rho,EcRPA,EcBSE) nBas,nC,nO,nV,nR,nS,ERI_MO_basis,eGW,eGW,Omega,XpY,XmY,rho,EcRPA,EcBSE)
write(*,*) write(*,*)
@ -287,7 +298,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
end if end if
call ACFDT(exchange_kernel,doXBS,.true.,TDA,BSE,singlet_manifold,triplet_manifold,eta, & call ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet_manifold,triplet_manifold,eta, &
nBas,nC,nO,nV,nR,nS,ERI_MO_basis,eGW,eGW,Omega,XpY,XmY,rho,EcAC) nBas,nC,nO,nV,nR,nS,ERI_MO_basis,eGW,eGW,Omega,XpY,XmY,rho,EcAC)
write(*,*) write(*,*)

15
src/QuAcK/read_options.f90
View File

@ -4,7 +4,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,renormGF, & maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,renormGF, &
BSE_GF,TDA_GF,eta_GF, & BSE_GF,TDA_GF,eta_GF, &
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW, & maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW, &
COHSEX,SOSEX,BSE_GW,TDA_GW,G0W,GW0,linGW,eta_GW, & COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW,G0W,GW0,linGW,eta_GW, &
doACFDT,exchange_kernel,doXBS, & doACFDT,exchange_kernel,doXBS, &
nMC,nEq,nWalk,dt,nPrint,iSeed,doDrift) nMC,nEq,nWalk,dt,nPrint,iSeed,doDrift)
@ -46,6 +46,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
logical,intent(out) :: COHSEX logical,intent(out) :: COHSEX
logical,intent(out) :: SOSEX logical,intent(out) :: SOSEX
logical,intent(out) :: BSE_GW logical,intent(out) :: BSE_GW
logical,intent(out) :: TDA_W
logical,intent(out) :: TDA_GW logical,intent(out) :: TDA_GW
logical,intent(out) :: G0W logical,intent(out) :: G0W
logical,intent(out) :: GW0 logical,intent(out) :: GW0
@ -148,6 +149,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
COHSEX = .false. COHSEX = .false.
SOSEX = .false. SOSEX = .false.
BSE_GW = .false. BSE_GW = .false.
TDA_W = .false.
TDA_GW = .false. TDA_GW = .false.
G0W = .false. G0W = .false.
GW0 = .false. GW0 = .false.
@ -156,16 +158,17 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
read(1,*) read(1,*)
read(1,*) maxSCF_GW,thresh_GW,answer1,n_diis_GW,answer2, & read(1,*) maxSCF_GW,thresh_GW,answer1,n_diis_GW,answer2, &
answer3,answer4,answer5,answer6,answer7,answer8,eta_GW answer3,answer4,answer5,answer6,answer7,answer8,answer9,eta_GW
if(answer1 == 'T') DIIS_GW = .true. if(answer1 == 'T') DIIS_GW = .true.
if(answer2 == 'T') COHSEX = .true. if(answer2 == 'T') COHSEX = .true.
if(answer3 == 'T') SOSEX = .true. if(answer3 == 'T') SOSEX = .true.
if(answer4 == 'T') BSE_GW = .true. if(answer4 == 'T') BSE_GW = .true.
if(answer5 == 'T') TDA_GW = .true. if(answer5 == 'T') TDA_W = .true.
if(answer6 == 'T') G0W = .true. if(answer6 == 'T') TDA_GW = .true.
if(answer7 == 'T') GW0 = .true. if(answer7 == 'T') G0W = .true.
if(answer8 == 'T') linGW = .true. if(answer8 == 'T') GW0 = .true.
if(answer9 == 'T') linGW = .true.
if(.not.DIIS_GW) n_diis_GW = 1 if(.not.DIIS_GW) n_diis_GW = 1
! Options for adiabatic connection ! Options for adiabatic connection