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BSE2 iterative

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This commit is contained in:
Pierre-Francois Loos 2020-06-17 14:32:37 +02:00
parent 9bde47178d
commit 6da5afae6d
8 changed files with 125 additions and 40 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
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@ -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
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@ -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

29
src/QuAcK/BSE2.f90
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@ -58,10 +58,22 @@ subroutine BSE2(TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold, &
call print_excitation('BSE2 ',ispin,nS,OmBSE(:,ispin))
! Compute dynamic correction for BSE via perturbation theory
if(dBSE) &
if(dBSE) then
if(evDyn) then
call BSE2_dynamic_perturbation_iterative(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS, &
ERI(:,:,:,:),eHF(:),eGF(:),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
else
call BSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS, &
ERI(:,:,:,:),eHF(:),eGF(:),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
end if
end if
end if
!-------------------
@ -81,9 +93,20 @@ subroutine BSE2(TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold, &
! Compute dynamic correction for BSE via perturbation theory
if(dBSE) &
call BSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS, &
if(dBSE) then
if(evDyn) then
call BSE2_dynamic_perturbation_iterative(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS, &
ERI(:,:,:,:),eHF(:),eGF(:),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
else
call BSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS, &
ERI(:,:,:,:),eHF(:),eGF(:),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
end if
end if
end if

39
src/QuAcK/BSE2_dynamic_perturbation.f90
View File

@ -35,17 +35,19 @@ subroutine BSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,
double precision,allocatable :: X(:)
double precision,allocatable :: Y(:)
double precision,allocatable :: A_dyn(:,:)
double precision,allocatable :: ZA_dyn(:,:)
double precision,allocatable :: Ap_dyn(:,:)
double precision,allocatable :: Am_dyn(:,:)
double precision,allocatable :: ZAp_dyn(:,:)
double precision,allocatable :: ZAm_dyn(:,:)
double precision,allocatable :: B_dyn(:,:)
double precision,allocatable :: ZB_dyn(:,:)
! Memory allocation
allocate(OmDyn(nS),ZDyn(nS),X(nS),Y(nS),A_dyn(nS,nS),ZA_dyn(nS,nS))
allocate(OmDyn(nS),ZDyn(nS),X(nS),Y(nS),Ap_dyn(nS,nS),ZAp_dyn(nS,nS))
if(.not.dTDA) allocate(B_dyn(nS,nS),ZB_dyn(nS,nS))
if(.not.dTDA) allocate(Am_dyn(nS,nS),ZAm_dyn(nS,nS),B_dyn(nS,nS),ZB_dyn(nS,nS))
! Print main components of transition vectors
@ -68,28 +70,31 @@ subroutine BSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,
! Resonant part of the BSE correction for dynamical TDA
call BSE2_A_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI(:,:,:,:),eGF(:),OmBSE(ia),A_dyn(:,:),ZA_dyn(:,:))
call BSE2_A_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,+OmBSE(ia),Ap_dyn,ZAp_dyn)
if(dTDA) then
ZDyn(ia) = dot_product(X(:),matmul(ZA_dyn(:,:),X(:)))
OmDyn(ia) = dot_product(X(:),matmul(A_dyn(:,:),X(:)))
ZDyn(ia) = dot_product(X,matmul(ZAp_dyn,X))
OmDyn(ia) = dot_product(X,matmul(Ap_dyn,X))
else
! Anti-resonant part of the BSE correction (frequency independent)
! Second part of the resonant and anti-resonant part of the BSE correction (frequency independent)
call BSE2_B_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI(:,:,:,:),eGF(:),B_dyn(:,:),ZB_dyn(:,:))
call BSE2_A_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,-OmBSE(ia),Am_dyn,ZAm_dyn)
ZAm_dyn(:,:) = - ZAm_dyn(:,:)
ZDyn(ia) = dot_product(X(:),matmul(ZA_dyn(:,:),X(:))) &
- dot_product(Y(:),matmul(ZA_dyn(:,:),Y(:))) &
+ dot_product(X(:),matmul(ZB_dyn(:,:),Y(:))) &
- dot_product(Y(:),matmul(ZB_dyn(:,:),X(:)))
call BSE2_B_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,B_dyn,ZB_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(:)))
ZDyn(ia) = dot_product(X,matmul(ZAp_dyn,X)) &
- dot_product(Y,matmul(ZAm_dyn,Y)) &
+ dot_product(X,matmul(ZB_dyn,Y)) &
- dot_product(Y,matmul(ZB_dyn,X))
OmDyn(ia) = dot_product(X,matmul(Ap_dyn,X)) &
- dot_product(Y,matmul(Am_dyn,Y)) &
+ dot_product(X,matmul(B_dyn,Y)) &
- dot_product(Y,matmul(B_dyn,X))
end if

12
src/QuAcK/Bethe_Salpeter.f90
View File

@ -83,15 +83,15 @@ subroutine Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_man
if(evDyn) then
call Bethe_Salpeter_dynamic_perturbation_iterative(TDA,dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
call Bethe_Salpeter_dynamic_perturbation_iterative(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,dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
call Bethe_Salpeter_dynamic_perturbation(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,dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
call Bethe_Salpeter_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_RPA(:,:,:,ispin))
end if
@ -137,15 +137,15 @@ subroutine Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_man
if(evDyn) then
call Bethe_Salpeter_dynamic_perturbation_iterative(TDA,dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
call Bethe_Salpeter_dynamic_perturbation_iterative(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,dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
call Bethe_Salpeter_dynamic_perturbation(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,dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
call Bethe_Salpeter_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_RPA(:,:,:,ispin))
end if

3
src/QuAcK/Bethe_Salpeter_dynamic_perturbation.f90
View File

@ -1,4 +1,4 @@
subroutine Bethe_Salpeter_dynamic_perturbation(TDA,dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,OmBSE,XpY,XmY,rho)
subroutine Bethe_Salpeter_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,OmBSE,XpY,XmY,rho)
! Compute dynamical effects via perturbation theory for BSE
@ -7,7 +7,6 @@ subroutine Bethe_Salpeter_dynamic_perturbation(TDA,dTDA,eta,nBas,nC,nO,nV,nR,nS,
! Input variables
logical,intent(in) :: TDA
logical,intent(in) :: dTDA
double precision,intent(in) :: eta
integer,intent(in) :: nBas

3
src/QuAcK/Bethe_Salpeter_dynamic_perturbation_iterative.f90
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@ -1,4 +1,4 @@
subroutine Bethe_Salpeter_dynamic_perturbation_iterative(TDA,dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,OmBSE,XpY,XmY,rho)
subroutine Bethe_Salpeter_dynamic_perturbation_iterative(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
@ -7,7 +7,6 @@ subroutine Bethe_Salpeter_dynamic_perturbation_iterative(TDA,dTDA,eta,nBas,nC,nO
! Input variables
logical,intent(in) :: TDA
logical,intent(in) :: dTDA
double precision,intent(in) :: eta
integer,intent(in) :: nBas