mirror of
https://github.com/pfloos/quack
synced 2024-12-22 20:34:46 +01:00
add dynamic BSE2@GW
This commit is contained in:
parent
6d4199f989
commit
6e93f1f6bb
@ -11,9 +11,9 @@
|
||||
# RPA* RPAx* crRPA ppRPA
|
||||
F F F F
|
||||
# G0F2* evGF2* qsGF2* G0F3 evGF3
|
||||
T F F F F
|
||||
F F F F F
|
||||
# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
|
||||
F F F F F F
|
||||
T F F F F F
|
||||
# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
|
||||
F F F F F F
|
||||
# * unrestricted version available
|
||||
|
||||
95
src/GW/BSE2_GW_A_matrix_dynamic.f90
Normal file
95
src/GW/BSE2_GW_A_matrix_dynamic.f90
Normal file
@ -0,0 +1,95 @@
|
||||
subroutine BSE2_GW_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,eGW,W,OmBSE,A_dyn,ZA_dyn)
|
||||
|
||||
! Compute the dynamic part of the Bethe-Salpeter equation matrices
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
|
||||
double precision,intent(in) :: eta
|
||||
double precision,intent(in) :: W(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: eGW(nBas)
|
||||
double precision,intent(in) :: OmBSE
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision :: num,dem
|
||||
double precision :: eps
|
||||
integer :: i,j,a,b,ia,jb,kc,k,c,l,d
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: A_dyn(nS,nS)
|
||||
double precision,intent(out) :: ZA_dyn(nS,nS)
|
||||
|
||||
! Initialization
|
||||
|
||||
! A_dyn(:,:) = 0d0
|
||||
! ZA_dyn(:,:) = 0d0
|
||||
|
||||
! Number of poles taken into account
|
||||
|
||||
! Build dynamic A matrix
|
||||
|
||||
jb = 0
|
||||
!$omp parallel do default(private) shared(A_dyn,ZA_dyn,OmBSE,W,num,dem,eGW,nO,nBas,eta,nC,nR)
|
||||
do j=nC+1,nO
|
||||
do b=nO+1,nBas-nR
|
||||
jb = (b-nO) + (j-1)*(nBas-nO)
|
||||
|
||||
ia = 0
|
||||
do i=nC+1,nO
|
||||
do a=nO+1,nBas-nR
|
||||
ia = (a-nO) + (i-1)*(nBas-nO)
|
||||
|
||||
do k=nC+1,nO
|
||||
do c=nO+1,nBas-nR
|
||||
|
||||
dem = OmBSE - eGW(a) - eGW(c) + eGW(k) + eGW(j)
|
||||
num = 2d0*W(j,k,i,c)*W(a,c,b,k)
|
||||
|
||||
A_dyn(ia,jb) = A_dyn(ia,jb) - num*dem/(dem**2 + eta**2)
|
||||
ZA_dyn(ia,jb) = ZA_dyn(ia,jb) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
|
||||
|
||||
dem = OmBSE + eGW(i) - eGW(c) + eGW(k) - eGW(b)
|
||||
num = 2d0*W(j,c,i,k)*W(a,k,b,c)
|
||||
|
||||
A_dyn(ia,jb) = A_dyn(ia,jb) - num*dem/(dem**2 + eta**2)
|
||||
ZA_dyn(ia,jb) = ZA_dyn(ia,jb) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do c=nO+1,nBas-nR
|
||||
do d=nO+1,nBas-nR
|
||||
|
||||
dem = OmBSE + eGW(i) + eGW(j) - eGW(c) - eGW(d)
|
||||
num = 2d0*W(a,j,c,d)*W(c,d,i,b)
|
||||
|
||||
A_dyn(ia,jb) = A_dyn(ia,jb) + num*dem/(dem**2 + eta**2)
|
||||
ZA_dyn(ia,jb) = ZA_dyn(ia,jb) - num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do k=nC+1,nO
|
||||
do l=nC+1,nO
|
||||
|
||||
dem = OmBSE - eGW(a) - eGW(b) + eGW(k) + eGW(l)
|
||||
num = 2d0*W(a,j,k,l)*W(k,l,i,b)
|
||||
|
||||
A_dyn(ia,jb) = A_dyn(ia,jb) + num*dem/(dem**2 + eta**2)
|
||||
ZA_dyn(ia,jb) = ZA_dyn(ia,jb) - num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$omp end parallel do
|
||||
|
||||
end subroutine BSE2_GW_A_matrix_dynamic
|
||||
@ -1,4 +1,5 @@
|
||||
subroutine Bethe_Salpeter_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,eGW,dipole_int,OmRPA,rho_RPA,OmBSE,XpY,XmY)
|
||||
subroutine Bethe_Salpeter_dynamic_perturbation(BSE2,dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,eGW, &
|
||||
dipole_int,OmRPA,rho_RPA,OmBSE,XpY,XmY,W,A_stat)
|
||||
|
||||
! Compute dynamical effects via perturbation theory for BSE
|
||||
|
||||
@ -7,6 +8,7 @@ subroutine Bethe_Salpeter_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,e
|
||||
|
||||
! Input variables
|
||||
|
||||
logical,intent(in) :: BSE2
|
||||
logical,intent(in) :: dTDA
|
||||
double precision,intent(in) :: eta
|
||||
integer,intent(in) :: nBas
|
||||
@ -24,6 +26,8 @@ subroutine Bethe_Salpeter_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,e
|
||||
double precision,intent(in) :: OmBSE(nS)
|
||||
double precision,intent(in) :: XpY(nS,nS)
|
||||
double precision,intent(in) :: XmY(nS,nS)
|
||||
double precision,intent(in) :: W(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: A_stat(nS,nS)
|
||||
|
||||
! Local variables
|
||||
|
||||
@ -85,8 +89,10 @@ subroutine Bethe_Salpeter_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,e
|
||||
|
||||
call Bethe_Salpeter_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,OmRPA,rho_RPA,OmBSE(ia),Ap_dyn,ZAp_dyn)
|
||||
|
||||
if(BSE2) call BSE2_GW_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,eGW,W,OmBSE(ia),Ap_dyn,ZAp_dyn,W)
|
||||
|
||||
ZDyn(ia) = dot_product(X,matmul(ZAp_dyn,X))
|
||||
OmDyn(ia) = dot_product(X,matmul( Ap_dyn,X))
|
||||
OmDyn(ia) = dot_product(X,matmul( Ap_dyn - A_stat,X))
|
||||
|
||||
else
|
||||
|
||||
|
||||
@ -119,9 +119,9 @@ subroutine GW_phBSE(BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,n
|
||||
call Bethe_Salpeter_dynamic_perturbation_iterative(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,dipole_int,OmRPA,rho_RPA, &
|
||||
OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
|
||||
else
|
||||
|
||||
call Bethe_Salpeter_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,eGW,dipole_int,OmRPA,rho_RPA, &
|
||||
OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
|
||||
|
||||
call Bethe_Salpeter_dynamic_perturbation(BSE2,dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,eGW,dipole_int,OmRPA,rho_RPA, &
|
||||
OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),W(:,:,:,:),KA2_sta)
|
||||
end if
|
||||
|
||||
end if
|
||||
@ -159,8 +159,8 @@ subroutine GW_phBSE(BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,n
|
||||
OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
|
||||
else
|
||||
|
||||
call Bethe_Salpeter_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,eGW,dipole_int,OmRPA,rho_RPA, &
|
||||
OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
|
||||
call Bethe_Salpeter_dynamic_perturbation(BSE2,dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,eGW,dipole_int,OmRPA,rho_RPA, &
|
||||
OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),W(:,:,:,:),KA2_sta)
|
||||
end if
|
||||
|
||||
end if
|
||||
|
||||
@ -45,6 +45,7 @@ subroutine XBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,
|
||||
double precision,allocatable :: KB_sta(:,:)
|
||||
|
||||
double precision,allocatable :: W(:,:,:,:)
|
||||
double precision,allocatable :: KA2_sta(:,:)
|
||||
|
||||
! Output variables
|
||||
|
||||
@ -52,8 +53,10 @@ subroutine XBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nBas,nBas,nS), &
|
||||
KA_sta(nS,nS),KB_sta(nS,nS),OmBSE(nS,nspin),XpY_BSE(nS,nS,nspin),XmY_BSE(nS,nS,nspin))
|
||||
allocate(OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nBas,nBas,nS),KA_sta(nS,nS), &
|
||||
KB_sta(nS,nS),KA2_sta(nS,nS),OmBSE(nS,nspin),XpY_BSE(nS,nS,nspin),XmY_BSE(nS,nS,nspin))
|
||||
|
||||
KA2_sta(:,:) = 0d0
|
||||
|
||||
!---------------------------------
|
||||
! Compute (singlet) RPA screening
|
||||
@ -92,8 +95,8 @@ subroutine XBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,
|
||||
|
||||
if(dBSE) then
|
||||
|
||||
call Bethe_Salpeter_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,eW,dipole_int,OmRPA,rho_RPA, &
|
||||
OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
|
||||
call Bethe_Salpeter_dynamic_perturbation(.false.,dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,eW,dipole_int,OmRPA,rho_RPA, &
|
||||
OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),W(:,:,:,:),KA2_sta)
|
||||
end if
|
||||
|
||||
end if
|
||||
@ -123,8 +126,8 @@ subroutine XBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,
|
||||
|
||||
! Compute dynamic correction for BSE via perturbation theory (iterative or renormalized)
|
||||
|
||||
call Bethe_Salpeter_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,eW,dipole_int,OmRPA,rho_RPA, &
|
||||
OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
|
||||
call Bethe_Salpeter_dynamic_perturbation(.false.,dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,eW,dipole_int,OmRPA,rho_RPA, &
|
||||
OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),W(:,:,:,:),KA2_sta)
|
||||
|
||||
end if
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user