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LCPQ:old
LCPQ:add-license-1
LCPQ:0.9

2 Commits
84e01bfcb6 ... b823bbcac7

Author SHA1 Message Date
Pierre-Francois Loos
b823bbcac7 fix iteractive dynamical BSE 2020-06-14 13:18:56 +02:00
Pierre-Francois Loos
f7e90a9f99 spin in W 2020-06-14 13:04:16 +02:00
17 changed files with 182 additions and 82 deletions
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69
input/basis
View File

@ -1,7 +1,64 @@
1 2
S 3
1 38.4216340 0.0237660
2 5.7780300 0.1546790
3 1.2417740 0.4696300
1 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
1 0.2979640 1.0000000
1 2.248000E-01 1.000000E+00
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
1 2.248000E-01 1.000000E+00
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

5
input/molecule
View File

@ -1,4 +1,5 @@
# nAt nEla nElb nCore nRyd
1 1 1 0 0
2 7 7 0 0
# Znuc x y z
He 0.0 0.0 0.0
N 0. 0. -1.04008632
N 0. 0. +1.04008632

5
input/molecule.xyz
View File

@ -1,3 +1,4 @@
1
2
He 0.0000000000 0.0000000000 0.0000000000
N 0.0000000000 0.0000000000 -0.5503900175
N 0.0000000000 0.0000000000 0.5503900175

4
input/options
View File

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

7
src/QuAcK/ACFDT.f90
View File

@ -32,6 +32,7 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet_manifold,tripl
! Local variables
integer :: ispin
integer :: isp_W
integer :: iAC
double precision :: lambda
double precision,allocatable :: Ec(:,:)
@ -62,6 +63,7 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet_manifold,tripl
if(singlet_manifold) then
ispin = 1
isp_W = 1
write(*,*) '--------------'
write(*,*) 'Singlet states'
@ -78,7 +80,7 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet_manifold,tripl
if(doXBS) then
call linear_response(ispin,dRPA,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI, &
call linear_response(isp_W,dRPA,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI, &
rho(:,:,:,ispin),EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
@ -108,6 +110,7 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet_manifold,tripl
if(triplet_manifold) then
ispin = 2
isp_W = 1
write(*,*) '--------------'
write(*,*) 'Triplet states'
@ -124,7 +127,7 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet_manifold,tripl
if(doXBS) then
call linear_response(1,dRPA,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI, &
call linear_response(isp_W,dRPA,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI, &
rho(:,:,:,ispin),EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))

2
src/QuAcK/AOtoMO_integral_transform.f90
View File

@ -73,7 +73,7 @@ subroutine AOtoMO_integral_transform(nBas,c,ERI_AO_basis,ERI_MO_basis)
do nu=1,nBas
ERI_MO_basis(i,j,k,l) = ERI_MO_basis(i,j,k,l) + c(nu,j)*scr(i,nu,k,l)
enddo
print*,i,k,j,l,ERI_MO_basis(i,j,k,l)
! print*,i,k,j,l,ERI_MO_basis(i,j,k,l)
enddo
enddo
enddo

22
src/QuAcK/Bethe_Salpeter.f90
View File

@ -1,4 +1,4 @@
subroutine Bethe_Salpeter(TDA_W,TDA,singlet_manifold,triplet_manifold,eta, &
subroutine Bethe_Salpeter(TDA_W,TDA,dTDA,singlet_manifold,triplet_manifold,eta, &
nBas,nC,nO,nV,nR,nS,ERI,eW,eGW,OmRPA,XpY_RPA,XmY_RPA,rho_RPA,EcRPA,EcBSE)
! Compute the Bethe-Salpeter excitation energies
@ -10,6 +10,7 @@ subroutine Bethe_Salpeter(TDA_W,TDA,singlet_manifold,triplet_manifold,eta, &
logical,intent(in) :: TDA_W
logical,intent(in) :: TDA
logical,intent(in) :: dTDA
logical,intent(in) :: singlet_manifold
logical,intent(in) :: triplet_manifold
@ -29,6 +30,7 @@ subroutine Bethe_Salpeter(TDA_W,TDA,singlet_manifold,triplet_manifold,eta, &
logical :: evDyn = .false.
logical :: W_BSE = .false.
integer :: ispin
integer :: isp_W
double precision,allocatable :: OmBSE(:,:)
double precision,allocatable :: XpY_BSE(:,:,:)
double precision,allocatable :: XmY_BSE(:,:,:)
@ -51,11 +53,12 @@ subroutine Bethe_Salpeter(TDA_W,TDA,singlet_manifold,triplet_manifold,eta, &
if(singlet_manifold) then
ispin = 1
isp_W = 1
EcBSE(ispin) = 0d0
! Compute (singlet) RPA screening
call linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI, &
call linear_response(isp_W,.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))
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA(:,:,ispin),rho_RPA(:,:,:,ispin))
@ -75,15 +78,15 @@ subroutine Bethe_Salpeter(TDA_W,TDA,singlet_manifold,triplet_manifold,eta, &
if(evDyn) then
call Bethe_Salpeter_dynamic_perturbation_iterative(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
call Bethe_Salpeter_dynamic_perturbation_iterative(TDA,dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_RPA(:,:,:,ispin))
else
if(W_BSE) then
call Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
call Bethe_Salpeter_dynamic_perturbation(TDA,dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_BSE(:,:,:,ispin))
else
call Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
call Bethe_Salpeter_dynamic_perturbation(TDA,dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_RPA(:,:,:,ispin))
end if
@ -98,11 +101,12 @@ subroutine Bethe_Salpeter(TDA_W,TDA,singlet_manifold,triplet_manifold,eta, &
if(triplet_manifold) then
ispin = 2
isp_W = 1
EcBSE(ispin) = 0d0
! Compute (singlet) RPA screening
call linear_response(1,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI, &
call linear_response(isp_W,.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))
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA(:,:,ispin),rho_RPA(:,:,:,ispin))
@ -122,15 +126,15 @@ subroutine Bethe_Salpeter(TDA_W,TDA,singlet_manifold,triplet_manifold,eta, &
if(evDyn) then
call Bethe_Salpeter_dynamic_perturbation_iterative(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
call Bethe_Salpeter_dynamic_perturbation_iterative(TDA,dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_RPA(:,:,:,ispin))
else
if(W_BSE) then
call Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
call Bethe_Salpeter_dynamic_perturbation(TDA,dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_BSE(:,:,:,ispin))
else
call Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
call Bethe_Salpeter_dynamic_perturbation(TDA,dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_RPA(:,:,:,ispin))
end if

12
src/QuAcK/Bethe_Salpeter_ZAB_matrix_dynamic.f90
View File

@ -68,10 +68,10 @@ subroutine Bethe_Salpeter_ZAB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,
eps_Ap = + OmBSE - OmRPA(kc) - (eGW(b) - eGW(i))
chi_Ap = chi_Ap + rho(i,j,kc)*rho(a,b,kc)*(eps_Ap**2 - eta**2)/(eps_Ap**2 + eta**2)**2
eps_Am = + OmBSE - OmRPA(kc) - (eGW(a) - eGW(j))
eps_Am = - OmBSE - OmRPA(kc) - (eGW(a) - eGW(j))
chi_Am = chi_Am + rho(i,j,kc)*rho(a,b,kc)*(eps_Am**2 - eta**2)/(eps_Am**2 + eta**2)**2
eps_Am = + OmBSE - OmRPA(kc) - (eGW(b) - eGW(i))
eps_Am = - OmBSE - OmRPA(kc) - (eGW(b) - eGW(i))
chi_Am = chi_Am + rho(i,j,kc)*rho(a,b,kc)*(eps_Am**2 - eta**2)/(eps_Am**2 + eta**2)**2
eps_Bp = + OmBSE - OmRPA(kc) - (eGW(a) - eGW(b))
@ -80,19 +80,19 @@ subroutine Bethe_Salpeter_ZAB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,
eps_Bp = + OmBSE - OmRPA(kc) - (eGW(j) - eGW(i))
chi_Bp = chi_Bp + rho(i,b,kc)*rho(a,j,kc)*(eps_Bp**2 - eta**2)/(eps_Bp**2 + eta**2)**2
eps_Bm = + OmBSE - OmRPA(kc) - (eGW(a) - eGW(b))
eps_Bm = - OmBSE - OmRPA(kc) - (eGW(a) - eGW(b))
chi_Bm = chi_Bm + rho(i,b,kc)*rho(a,j,kc)*(eps_Bm**2 - eta**2)/(eps_Bm**2 + eta**2)**2
eps_Bm = + OmBSE - OmRPA(kc) - (eGW(j) - eGW(i))
eps_Bm = - OmBSE - OmRPA(kc) - (eGW(j) - eGW(i))
chi_Bm = chi_Bm + rho(i,b,kc)*rho(a,j,kc)*(eps_Bm**2 - eta**2)/(eps_Bm**2 + eta**2)**2
enddo
ZAp(ia,jb) = ZAp(ia,jb) + 2d0*lambda*chi_Ap
ZAm(ia,jb) = ZAm(ia,jb) + 2d0*lambda*chi_Am
ZAm(ia,jb) = ZAm(ia,jb) - 2d0*lambda*chi_Am
ZBp(ia,jb) = ZBp(ia,jb) + 2d0*lambda*chi_Bp
ZBm(ia,jb) = ZBm(ia,jb) + 2d0*lambda*chi_Bm
ZBm(ia,jb) = ZBm(ia,jb) - 2d0*lambda*chi_Bm
enddo
enddo

17
src/QuAcK/Bethe_Salpeter_dynamic_perturbation.f90
View File

@ -1,4 +1,4 @@
subroutine Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,OmBSE,XpY,XmY,rho)
subroutine Bethe_Salpeter_dynamic_perturbation(TDA,dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,OmBSE,XpY,XmY,rho)
! Compute dynamical effects via perturbation theory for BSE
@ -8,6 +8,7 @@ subroutine Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW,O
! Input variables
logical,intent(in) :: TDA
logical,intent(in) :: dTDA
double precision,intent(in) :: eta
integer,intent(in) :: nBas
integer,intent(in) :: nC
@ -27,7 +28,6 @@ subroutine Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW,O
integer :: ia
logical :: dTDA = .true.
integer,parameter :: maxS = 10
double precision :: gapGW
@ -54,14 +54,20 @@ subroutine Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW,O
if(.not.dTDA) allocate(Am_dyn(nS,nS),ZAm_dyn(nS,nS),Bp_dyn(nS,nS),ZBp_dyn(nS,nS),Bm_dyn(nS,nS),ZBm_dyn(nS,nS))
! Print main components of transition vectors
! Print main components of transition vectors
call print_transition_vectors(nBas,nC,nO,nV,nR,nS,OmBSE,XpY,XmY)
if(dTDA) then
write(*,*)
write(*,*) '*** dynamical TDA activated ***'
write(*,*)
end if
gapGW = eGW(nO+1) - eGW(nO)
write(*,*) '---------------------------------------------------------------------------------------------------'
write(*,*) ' First-order dynamical correction to static Bethe-Salpeter excitation energies '
write(*,*) ' First-order dynamical correction to static Bethe-Salpeter excitation energies '
write(*,*) '---------------------------------------------------------------------------------------------------'
write(*,'(A57,F10.6,A3)') ' BSE neutral excitation must be lower than the GW gap = ',gapGW*HaToeV,' eV'
write(*,*) '---------------------------------------------------------------------------------------------------'
@ -73,6 +79,9 @@ subroutine Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW,O
X(:) = 0.5d0*(XpY(ia,:) + XmY(ia,:))
Y(:) = 0.5d0*(XpY(ia,:) - XmY(ia,:))
! call matout(nS,1,X)
! call matout(nS,1,Y)
! First-order correction
if(dTDA) then

43
src/QuAcK/Bethe_Salpeter_dynamic_perturbation_iterative.f90
View File

@ -1,4 +1,4 @@
subroutine Bethe_Salpeter_dynamic_perturbation_iterative(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,OmBSE,XpY,XmY,rho)
subroutine Bethe_Salpeter_dynamic_perturbation_iterative(TDA,dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,OmBSE,XpY,XmY,rho)
! Compute self-consistently the dynamical effects via perturbation theory for BSE
@ -8,6 +8,7 @@ subroutine Bethe_Salpeter_dynamic_perturbation_iterative(TDA,eta,nBas,nC,nO,nV,n
! Input variables
logical,intent(in) :: TDA
logical,intent(in) :: dTDA
double precision,intent(in) :: eta
integer,intent(in) :: nBas
integer,intent(in) :: nC
@ -25,8 +26,8 @@ subroutine Bethe_Salpeter_dynamic_perturbation_iterative(TDA,eta,nBas,nC,nO,nV,n
! Local variables
logical :: dTDA = .true.
integer :: ia
integer,parameter :: maxS = 10
double precision :: gapGW
@ -40,14 +41,27 @@ subroutine Bethe_Salpeter_dynamic_perturbation_iterative(TDA,eta,nBas,nC,nO,nV,n
double precision,allocatable :: OmOld(:)
double precision,allocatable :: X(:)
double precision,allocatable :: Y(:)
double precision,allocatable :: A_dyn(:,:)
double precision,allocatable :: B_dyn(:,:)
double precision,allocatable :: Ap_dyn(:,:)
double precision,allocatable :: Am_dyn(:,:)
double precision,allocatable :: Bp_dyn(:,:)
double precision,allocatable :: Bm_dyn(:,:)
! Memory allocation
allocate(OmDyn(nS),OmOld(nS),X(nS),Y(nS),A_dyn(nS,nS))
allocate(OmDyn(nS),OmOld(nS),X(nS),Y(nS),Ap_dyn(nS,nS))
if(.not.dTDA) allocate(B_dyn(nS,nS))
if(.not.dTDA) allocate(Am_dyn(nS,nS),Bp_dyn(nS,nS),Bm_dyn(nS,nS))
! Print main components of transition vectors
call print_transition_vectors(nBas,nC,nO,nV,nR,nS,OmBSE,XpY,XmY)
if(dTDA) then
write(*,*)
write(*,*) '*** dynamical TDA activated ***'
write(*,*)
end if
gapGW = eGW(nO+1) - eGW(nO)
@ -56,8 +70,9 @@ subroutine Bethe_Salpeter_dynamic_perturbation_iterative(TDA,eta,nBas,nC,nO,nV,n
OmOld(:) = OmBSE(:)
write(*,*) '---------------------------------------------------------------------------------------------------'
write(*,*) ' First-order dynamical correction to static Bethe-Salpeter excitation energies '
write(*,*) ' First-order dynamical correction to static Bethe-Salpeter excitation energies '
write(*,*) '---------------------------------------------------------------------------------------------------'
write(*,'(A57,F10.6,A3)') ' BSE neutral excitation must be lower than the GW gap = ',gapGW*HaToeV,' eV'
write(*,*)
do while(Conv > thresh .and. nSCF < maxSCF)
@ -83,21 +98,21 @@ subroutine Bethe_Salpeter_dynamic_perturbation_iterative(TDA,eta,nBas,nC,nO,nV,n
! Resonant part of the BSE correction
call Bethe_Salpeter_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),OmOld(ia),rho(:,:,:), &
A_dyn(:,:))
Ap_dyn(:,:))
OmDyn(ia) = dot_product(X(:),matmul(A_dyn(:,:),X(:)))
OmDyn(ia) = dot_product(X(:),matmul(Ap_dyn(:,:),X(:)))
else
! Anti-resonant part of the BSE correction
call Bethe_Salpeter_AB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),OmOld(ia),rho(:,:,:), &
A_dyn(:,:),B_dyn(:,:))
Ap_dyn(:,:),Am_dyn(:,:),Bp_dyn(:,:),Bm_dyn(:,:))
OmDyn(ia) = dot_product(X(:),matmul(A_dyn(:,:),X(:))) &
- dot_product(Y(:),matmul(A_dyn(:,:),Y(:))) &
+ dot_product(X(:),matmul(B_dyn(:,:),Y(:))) &
- dot_product(Y(:),matmul(B_dyn(:,:),X(:)))
OmDyn(ia) = dot_product(X(:),matmul(Ap_dyn(:,:),X(:))) &
- dot_product(Y(:),matmul(Am_dyn(:,:),Y(:))) &
+ dot_product(X(:),matmul(Bp_dyn(:,:),Y(:))) &
- dot_product(Y(:),matmul(Bm_dyn(:,:),X(:)))
end if

5
src/QuAcK/G0T0.f90
View File

@ -1,4 +1,4 @@
subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,singlet_manifold,triplet_manifold, &
subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dTDA,singlet_manifold,triplet_manifold, &
linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,eG0T0)
! Perform one-shot calculation with a T-matrix self-energy (G0T0)
@ -14,6 +14,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,singlet_manifold,tri
logical,intent(in) :: BSE
logical,intent(in) :: TDA_W
logical,intent(in) :: TDA
logical,intent(in) :: dTDA
logical,intent(in) :: singlet_manifold
logical,intent(in) :: triplet_manifold
logical,intent(in) :: linearize
@ -211,7 +212,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,singlet_manifold,tri
allocate(Omega(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin),rho(nBas,nBas,nS,nspin))
call Bethe_Salpeter(TDA_W,TDA,singlet_manifold,triplet_manifold,eta, &
call Bethe_Salpeter(TDA_W,TDA,dTDA,singlet_manifold,triplet_manifold,eta, &
nBas,nC,nO,nV,nR,nS,ERI,eHF,eG0T0,Omega,XpY,XmY,rho,EcRPA,EcBSE)
if(exchange_kernel) then

7
src/QuAcK/G0W0.f90
View File

@ -1,5 +1,5 @@
subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
singlet_manifold,triplet_manifold,linearize,eta, &
subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA,dTDA, &
singlet_manifold,triplet_manifold,linearize,eta, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI,PHF,cHF,eHF,eGW)
! Perform G0W0 calculation
@ -18,6 +18,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
logical,intent(in) :: BSE
logical,intent(in) :: TDA_W
logical,intent(in) :: TDA
logical,intent(in) :: dTDA
logical,intent(in) :: singlet_manifold
logical,intent(in) :: triplet_manifold
logical,intent(in) :: linearize
@ -163,7 +164,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
if(BSE) then
call Bethe_Salpeter(TDA_W,TDA,singlet_manifold,triplet_manifold,eta, &
call Bethe_Salpeter(TDA_W,TDA,dTDA,singlet_manifold,triplet_manifold,eta, &
nBas,nC,nO,nV,nR,nS,ERI,eHF,eGW,Omega,XpY,XmY,rho,EcRPA,EcBSE)
if(exchange_kernel) then

20
src/QuAcK/QuAcK.f90
View File

@ -101,7 +101,7 @@ program QuAcK
integer :: maxSCF_GW,n_diis_GW
double precision :: thresh_GW
logical :: DIIS_GW,COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW,G0W,GW0,linGW
logical :: DIIS_GW,COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW,dTDA,G0W,GW0,linGW
double precision :: eta_GW
integer :: nMC,nEq,nWalk,nPrint,iSeed
@ -147,7 +147,7 @@ program QuAcK
maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,renormGF, &
BSE_GF,TDA_GF,eta_GF, &
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW, &
COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW,G0W,GW0,linGW,eta_GW, &
COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW,dTDA,G0W,GW0,linGW,eta_GW, &
doACFDT,exchange_kernel,doXBS, &
nMC,nEq,nWalk,dt,nPrint,iSeed,doDrift)
@ -671,8 +671,8 @@ program QuAcK
if(doG0W0) then
call cpu_time(start_G0W0)
call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW, &
singlet_manifold,triplet_manifold,linGW,eta_GW, &
call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW,dTDA, &
singlet_manifold,triplet_manifold,linGW,eta_GW, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI_MO,PHF,cHF,eHF,eG0W0)
call cpu_time(end_G0W0)
@ -690,7 +690,7 @@ program QuAcK
call cpu_time(start_evGW)
call evGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX, &
BSE_GW,TDA_W,TDA_GW,G0W,GW0,singlet_manifold,triplet_manifold,eta_GW, &
BSE_GW,TDA_W,TDA_GW,dTDA,G0W,GW0,singlet_manifold,triplet_manifold,eta_GW, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI_MO,PHF,cHF,eHF,eG0W0)
call cpu_time(end_evGW)
@ -708,7 +708,7 @@ program QuAcK
call cpu_time(start_qsGW)
call qsGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX, &
BSE_GW,TDA_W,TDA_GW,G0W,GW0,singlet_manifold,triplet_manifold,eta_GW, &
BSE_GW,TDA_W,TDA_GW,dTDA,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)
call cpu_time(end_qsGW)
@ -727,7 +727,7 @@ program QuAcK
if(doG0T0) then
call cpu_time(start_G0T0)
call G0T0(doACFDT,exchange_kernel,doXBS,BSE_GW,TDA_W,TDA_GW, &
call G0T0(doACFDT,exchange_kernel,doXBS,BSE_GW,TDA_W,TDA_GW,dTDA, &
singlet_manifold,triplet_manifold,linGW,eta_GW, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eG0T0)
call cpu_time(end_G0T0)
@ -746,7 +746,7 @@ program QuAcK
call cpu_time(start_evGT)
call evGT(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS, &
BSE_GW,TDA_W,TDA_GW,singlet_manifold,triplet_manifold,eta_GW, &
BSE_GW,TDA_W,TDA_GW,dTDA,singlet_manifold,triplet_manifold,eta_GW, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eG0T0)
call cpu_time(end_evGT)
@ -862,7 +862,7 @@ program QuAcK
! Long-range G0W0 calculation
call cpu_time(start_G0W0)
call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW, &
call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW,dTDA, &
singlet_manifold,triplet_manifold,linGW,eta_GW, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI_ERF_MO,PHF,cHF,eHF,eG0W0)
call cpu_time(end_G0W0)
@ -876,7 +876,7 @@ program QuAcK
ERI_ERF_MO(:,:,:,:) = ERI_MO(:,:,:,:) - ERI_ERF_MO(:,:,:,:)
call cpu_time(start_G0T0)
call G0T0(doACFDT,exchange_kernel,doXBS,BSE_GW,TDA_W,TDA_GW, &
call G0T0(doACFDT,exchange_kernel,doXBS,BSE_GW,TDA_W,TDA_GW,dTDA, &
singlet_manifold,triplet_manifold,linGW,eta_GW, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_ERF_MO,eHF,eG0T0)
call cpu_time(end_G0T0)

5
src/QuAcK/evGT.f90
View File

@ -1,5 +1,5 @@
subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
BSE,TDA_W,TDA,singlet_manifold,triplet_manifold, &
BSE,TDA_W,TDA,dTDA,singlet_manifold,triplet_manifold, &
eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,eG0T0)
! Perform eigenvalue self-consistent calculation with a T-matrix self-energy (evGT)
@ -18,6 +18,7 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
logical,intent(in) :: BSE
logical,intent(in) :: TDA_W
logical,intent(in) :: TDA
logical,intent(in) :: dTDA
logical,intent(in) :: singlet_manifold
logical,intent(in) :: triplet_manifold
double precision,intent(in) :: eta
@ -259,7 +260,7 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
allocate(Omega(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin),rho(nBas,nBas,nS,nspin))
call Bethe_Salpeter(TDA_W,TDA,singlet_manifold,triplet_manifold,eta, &
call Bethe_Salpeter(TDA_W,TDA,dTDA,singlet_manifold,triplet_manifold,eta, &
nBas,nC,nO,nV,nR,nS,ERI,eGT,eGT,Omega,XpY,XmY,rho,EcRPA,EcBSE)
if(exchange_kernel) then

5
src/QuAcK/evGW.f90
View File

@ -1,4 +1,4 @@
subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA,G0W,GW0, &
subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA,dTDA,G0W,GW0, &
singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI,PHF,cHF,eHF,eG0W0)
! Perform self-consistent eigenvalue-only GW calculation
@ -21,6 +21,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
logical,intent(in) :: BSE
logical,intent(in) :: TDA_W
logical,intent(in) :: TDA
logical,intent(in) :: dTDA
logical,intent(in) :: G0W
logical,intent(in) :: GW0
logical,intent(in) :: singlet_manifold
@ -227,7 +228,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
if(BSE) then
call Bethe_Salpeter(TDA_W,TDA,singlet_manifold,triplet_manifold,eta, &
call Bethe_Salpeter(TDA_W,TDA,dTDA,singlet_manifold,triplet_manifold,eta, &
nBas,nC,nO,nV,nR,nS,ERI,eGW,eGW,Omega,XpY,XmY,rho,EcRPA,EcBSE)
write(*,*)

5
src/QuAcK/qsGW.f90
View File

@ -1,5 +1,5 @@
subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
COHSEX,SOSEX,BSE,TDA_W,TDA,G0W,GW0,singlet_manifold,triplet_manifold,eta, &
COHSEX,SOSEX,BSE,TDA_W,TDA,dTDA,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)
! Perform a quasiparticle self-consistent GW calculation
@ -20,6 +20,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
logical,intent(in) :: BSE
logical,intent(in) :: TDA_W
logical,intent(in) :: TDA
logical,intent(in) :: dTDA
logical,intent(in) :: G0W
logical,intent(in) :: GW0
logical,intent(in) :: singlet_manifold
@ -270,7 +271,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
if(BSE) then
call Bethe_Salpeter(TDA_W,TDA,singlet_manifold,triplet_manifold,eta, &
call Bethe_Salpeter(TDA_W,TDA,dTDA,singlet_manifold,triplet_manifold,eta, &
nBas,nC,nO,nV,nR,nS,ERI_MO_basis,eGW,eGW,Omega,XpY,XmY,rho,EcRPA,EcBSE)
write(*,*)

31
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, &
BSE_GF,TDA_GF,eta_GF, &
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW, &
COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW,G0W,GW0,linGW,eta_GW, &
COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW,dTDA,G0W,GW0,linGW,eta_GW, &
doACFDT,exchange_kernel,doXBS, &
nMC,nEq,nWalk,dt,nPrint,iSeed,doDrift)
@ -48,6 +48,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
logical,intent(out) :: BSE_GW
logical,intent(out) :: TDA_W
logical,intent(out) :: TDA_GW
logical,intent(out) :: dTDA
logical,intent(out) :: G0W
logical,intent(out) :: GW0
logical,intent(out) :: linGW
@ -67,7 +68,8 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
! Local variables
character(len=1) :: answer1,answer2,answer3,answer4,answer5,answer6,answer7,answer8,answer9
character(len=1) :: answer1,answer2,answer3,answer4,answer5, &
answer6,answer7,answer8,answer9,answer10
! Open file with method specification
@ -151,24 +153,27 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
BSE_GW = .false.
TDA_W = .false.
TDA_GW = .false.
dTDA = .false.
G0W = .false.
GW0 = .false.
linGW = .false.
eta_GW = 0d0
read(1,*)
read(1,*) maxSCF_GW,thresh_GW,answer1,n_diis_GW,answer2, &
answer3,answer4,answer5,answer6,answer7,answer8,answer9,eta_GW
read(1,*) maxSCF_GW,thresh_GW,answer1,n_diis_GW,answer2, &
answer3,answer4,answer5,answer6,answer7,answer8, &
answer9,answer10,eta_GW
if(answer1 == 'T') DIIS_GW = .true.
if(answer2 == 'T') COHSEX = .true.
if(answer3 == 'T') SOSEX = .true.
if(answer4 == 'T') BSE_GW = .true.
if(answer5 == 'T') TDA_W = .true.
if(answer6 == 'T') TDA_GW = .true.
if(answer7 == 'T') G0W = .true.
if(answer8 == 'T') GW0 = .true.
if(answer9 == 'T') linGW = .true.
if(answer1 == 'T') DIIS_GW = .true.
if(answer2 == 'T') COHSEX = .true.
if(answer3 == 'T') SOSEX = .true.
if(answer4 == 'T') BSE_GW = .true.
if(answer5 == 'T') TDA_W = .true.
if(answer6 == 'T') TDA_GW = .true.
if(answer7 == 'T') dTDA = .true.
if(answer8 == 'T') G0W = .true.
if(answer9 == 'T') GW0 = .true.
if(answer10 == 'T') linGW = .true.
if(.not.DIIS_GW) n_diis_GW = 1
! Options for adiabatic connection