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update eDFT module

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This commit is contained in:
Pierre-Francois Loos 2022-11-28 10:52:06 +01:00
parent c3ee45b504
commit 5a561e0ed9
17 changed files with 191 additions and 172 deletions
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4
input/methods
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@ -13,9 +13,9 @@
# G0F2* evGF2* qsGF2* G0F3 evGF3
F F F F F
# G0W0* evGW* qsGW* ufG0W0 ufGW
F F F F T
T F F F F
# G0T0 evGT qsGT
f F F
T F F
# MCMP2
F
# * unrestricted version available

4
input/options
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@ -1,5 +1,5 @@
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess level_shift stability
512 0.0000001 T 5 2 1 F 0.0 F
512 0.0000001 T 0 1 1 F 0.0 F
# MP:
# CC: maxSCF thresh DIIS n_diis
@ -11,7 +11,7 @@
# GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 reg
256 0.00001 T 5 T 0.0 F F F F F F
# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
10 0.00001 T 5 T 0.0 T F
10 0.00001 T 5 T 0.0 F F
# ACFDT: AC Kx XBS
F T T
# BSE: BSE dBSE dTDA evDyn ppBSE

2
int/Nuc.Hu.dat
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@ -1,2 +1,2 @@
1 1 0.0
2 2 0.1
2 2 0.0

3
src/GT/excitation_density_Tmatrix.f90
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@ -228,4 +228,7 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
end if
! call matout(nBas**2,nVV,rho1)
! call matout(nBas**2,nOO,rho2)
end subroutine excitation_density_Tmatrix

123
src/GW/BSE2_static_kernel.f90 Normal file
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@ -0,0 +1,123 @@
subroutine BSE2_static_kernel(eta,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI,Om,rho,A_sta)
! Compute the second-order static BSE kernel (only for singlets!)
implicit none
include 'parameters.h'
! Input variables
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) :: lambda
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: eW(nBas)
double precision,intent(in) :: Om(nS)
double precision,intent(in) :: rho(nBas,nBas,nS)
! Local variables
double precision :: chi
integer :: p,q,r,s
integer :: m
double precision :: dem,num
integer :: i,j,k,l
integer :: a,b,c,d
integer :: ia,jb
double precision,allocatable :: W(:,:,:,:)
! Output variables
double precision,intent(inout) :: A_sta(nS,nS)
! memory allocation
allocate(W(nBas,nBas,nBas,nBas))
!------------------------------------------------
! Compute static screening (physicist's notation)
!------------------------------------------------
do p=1,nBas
do q=1,nBas
do r=1,nBas
do s=1,nBas
chi = 0d0
do m=1,nS
dem = Om(m)**2 + eta**2
chi = chi + rho(p,q,m)*rho(r,s,m)*Om(m)/dem
enddo
W(p,s,q,r) = - ERI(p,s,q,r) + 4d0*chi
enddo
enddo
enddo
enddo
ia = 0
do i=nC+1,nO
do a=nO+1,nBas-nR
ia = ia + 1
jb = 0
do j=nC+1,nO
do b=nO+1,nBas-nR
jb = jb + 1
do k=nC+1,nO
do c=nO+1,nBas-nR
dem = - (eW(c) - eW(k))
num = 2d0*W(j,k,i,c)*W(a,c,b,k)
A_sta(ia,jb) = A_sta(ia,jb) - num*dem/(dem**2 + eta**2)
dem = + (eW(c) - eW(k))
num = 2d0*W(j,c,i,k)*W(a,k,b,c)
A_sta(ia,jb) = A_sta(ia,jb) + num*dem/(dem**2 + eta**2)
end do
end do
do c=nO+1,nBas-nR
do d=nO+1,nBas-nR
dem = - (eW(c) + eW(d))
num = 2d0*W(a,j,c,d)*W(c,d,i,b)
A_sta(ia,jb) = A_sta(ia,jb) + num*dem/(dem**2 + eta**2)
end do
end do
do k=nC+1,nO
do l=nC+1,nO
dem = - (eW(k) + eW(l))
num = 2d0*W(a,j,k,l)*W(k,l,i,b)
A_sta(ia,jb) = A_sta(ia,jb) - num*dem/(dem**2 + eta**2)
end do
end do
end do
end do
end do
end do
end subroutine BSE2_static_kernel

6
src/GW/static_screening_WA.f90 → src/GW/BSE_static_kernel_KA.f90
View File

@ -1,6 +1,6 @@
subroutine static_screening_WA(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,WA)
subroutine BSE_static_kernel_KA(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,WA)
! Compute the OOVV block of the static screening W for the resonant block
! Compute the BSE static kernel for the resonant block
implicit none
include 'parameters.h'
@ -50,4 +50,4 @@ subroutine static_screening_WA(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,WA)
enddo
enddo
end subroutine static_screening_WA
end subroutine BSE_static_kernel_KA

12
src/GW/static_screening_WB.f90 → src/GW/BSE_static_kernel_KB.f90
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@ -1,6 +1,6 @@
subroutine static_screening_WB(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,WB)
subroutine BSE_static_kernel_KB(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,KB)
! Compute the static screening W for the coupling block
! Compute the BSE static kernel for the coupling block
implicit none
include 'parameters.h'
@ -27,11 +27,11 @@ subroutine static_screening_WB(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,WB)
! Output variables
double precision,intent(out) :: WB(nS,nS)
double precision,intent(out) :: KB(nS,nS)
! Initialize
WB(:,:) = 0d0
KB(:,:) = 0d0
ia = 0
do i=nC+1,nO
@ -48,11 +48,11 @@ subroutine static_screening_WB(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,WB)
chi = chi + rho(i,b,kc)*rho(a,j,kc)*Omega(kc)/eps
enddo
WB(ia,jb) = WB(ia,jb) + lambda*ERI(i,j,b,a) - 4d0*lambda*chi
KB(ia,jb) = KB(ia,jb) + lambda*ERI(i,j,b,a) - 4d0*lambda*chi
enddo
enddo
enddo
enddo
end subroutine static_screening_WB
end subroutine BSE_static_kernel_KB

21
src/GW/Bethe_Salpeter.f90
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@ -1,4 +1,4 @@
subroutine Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eW,eGW,EcBSE)
subroutine Bethe_Salpeter(BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eW,eGW,EcBSE)
! Compute the Bethe-Salpeter excitation energies
@ -7,6 +7,7 @@ subroutine Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,
! Input variables
logical,intent(in) :: BSE2
logical,intent(in) :: TDA_W
logical,intent(in) :: TDA
logical,intent(in) :: dBSE
@ -42,8 +43,8 @@ subroutine Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,
double precision,allocatable :: XpY_BSE(:,:,:)
double precision,allocatable :: XmY_BSE(:,:,:)
double precision,allocatable :: WA_sta(:,:)
double precision,allocatable :: WB_sta(:,:)
double precision,allocatable :: KA_sta(:,:)
double precision,allocatable :: KB_sta(:,:)
! Output variables
@ -52,7 +53,7 @@ subroutine Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,
! Memory allocation
allocate(OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nBas,nBas,nS), &
WA_sta(nS,nS),WB_sta(nS,nS),OmBSE(nS,nspin),XpY_BSE(nS,nS,nspin),XmY_BSE(nS,nS,nspin))
KA_sta(nS,nS),KB_sta(nS,nS),OmBSE(nS,nspin),XpY_BSE(nS,nS,nspin),XmY_BSE(nS,nS,nspin))
!---------------------------------
! Compute (singlet) RPA screening
@ -65,8 +66,8 @@ subroutine Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,
EcRPA,OmRPA,XpY_RPA,XmY_RPA)
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA)
call static_screening_WA(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,WA_sta)
call static_screening_WB(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,WB_sta)
call BSE_static_kernel_KA(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,KA_sta)
call BSE_static_kernel_KB(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,KB_sta)
!-------------------
! Singlet manifold
@ -77,9 +78,13 @@ subroutine Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,
ispin = 1
EcBSE(ispin) = 0d0
! Second-order BSE staic kernel
if(BSE2) call BSE2_static_kernel(eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI,OmRPA,rho_RPA,KA_sta)
! Compute BSE excitation energies
call linear_response_BSE(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI,WA_sta,WB_sta, &
call linear_response_BSE(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI,KA_sta,KB_sta, &
EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
call print_excitation('BSE@GW ',ispin,nS,OmBSE(:,ispin))
call print_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int, &
@ -118,7 +123,7 @@ subroutine Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,
! Compute BSE excitation energies
call linear_response_BSE(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI,WA_sta,WB_sta, &
call linear_response_BSE(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI,KA_sta,KB_sta, &
EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
call print_excitation('BSE@GW ',ispin,nS,OmBSE(:,ispin))
call print_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int, &

5
src/GW/G0W0.f90
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@ -1,4 +1,4 @@
subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,ppBSE, &
subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,ppBSE, &
singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF, &
ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eGW)
@ -15,6 +15,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,evD
logical,intent(in) :: doXBS
logical,intent(in) :: COHSEX
logical,intent(in) :: BSE
logical,intent(in) :: BSE2
logical,intent(in) :: ppBSE
logical,intent(in) :: TDA_W
logical,intent(in) :: TDA
@ -200,7 +201,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,evD
if(BSE) then
call Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eHF,eGW,EcBSE)
call Bethe_Salpeter(BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eHF,eGW,EcBSE)
if(exchange_kernel) then

124
src/GW/Sangalli_dynamic_perturbation.f90
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@ -1,124 +0,0 @@
subroutine Sangalli_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,OmBSE,XpY,XmY,rho)
! Compute dynamical effects via perturbation theory for Sangalli's kernel
implicit none
include 'parameters.h'
! Input variables
logical,intent(in) :: dTDA
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) :: eGW(nBas)
double precision,intent(in) :: OmRPA(nS)
double precision,intent(in) :: OmBSE(nS)
double precision,intent(in) :: XpY(nS,nS)
double precision,intent(in) :: XmY(nS,nS)
double precision,intent(in) :: rho(nBas,nBas,nS)
! Local variables
integer :: ia
integer,parameter :: maxS = 10
double precision :: gapGW
double precision,allocatable :: OmDyn(:)
double precision,allocatable :: ZDyn(:)
double precision,allocatable :: X(:)
double precision,allocatable :: Y(:)
double precision,allocatable :: Ap_dyn(:,:)
double precision,allocatable :: ZAp_dyn(:,:)
double precision,allocatable :: Bp_dyn(:,:)
double precision,allocatable :: ZBp_dyn(:,:)
double precision,allocatable :: Am_dyn(:,:)
double precision,allocatable :: ZAm_dyn(:,:)
double precision,allocatable :: Bm_dyn(:,:)
double precision,allocatable :: ZBm_dyn(:,:)
! Memory allocation
allocate(OmDyn(nS),ZDyn(nS),X(nS),Y(nS),Ap_dyn(nS,nS),ZAp_dyn(nS,nS))
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
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 BSE excitation energies with Sangalli kernel '
write(*,*) '---------------------------------------------------------------------------------------------------'
write(*,'(A57,F10.6,A3)') ' BSE neutral excitation must be lower than the GW gap = ',gapGW*HaToeV,' eV'
write(*,*) '---------------------------------------------------------------------------------------------------'
write(*,'(2X,A5,1X,A20,1X,A20,1X,A20,1X,A20)') '#','Static (eV)','Dynamic (eV)','Correction (eV)','Renorm. (eV)'
write(*,*) '---------------------------------------------------------------------------------------------------'
do ia=1,min(nS,maxS)
X(:) = 0.5d0*(XpY(ia,:) + XmY(ia,:))
Y(:) = 0.5d0*(XpY(ia,:) - XmY(ia,:))
if(dTDA) then
! call Sangalli_A_matrix_dynamic (eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),+OmBSE(ia),rho(:,:,:),Ap_dyn(:,:))
! call Sangalli_ZA_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),-OmBSE(ia),rho(:,:,:),ZAp_dyn(:,:))
ZDyn(ia) = dot_product(X(:),matmul(ZAp_dyn(:,:),X(:)))
OmDyn(ia) = dot_product(X(:),matmul(Ap_dyn(:,:),X(:)))
else
! call Sangalli_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),+OmBSE(ia),rho(:,:,:),Ap_dyn(:,:))
! call Sangalli_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),-OmBSE(ia),rho(:,:,:),Am_dyn(:,:))
! call Sangalli_B_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),+OmBSE(ia),rho(:,:,:),Bp_dyn(:,:))
! call Sangalli_B_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),-OmBSE(ia),rho(:,:,:),Bm_dyn(:,:))
! call Sangalli_ZA_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),+OmBSE(ia),rho(:,:,:),ZAp_dyn(:,:))
! call Sangalli_ZA_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),-OmBSE(ia),rho(:,:,:),ZAm_dyn(:,:))
! call Sangalli_ZB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),+OmBSE(ia),rho(:,:,:),ZBp_dyn(:,))
! call Sangalli_ZB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),-OmBSE(ia),rho(:,:,:),ZBm_dyn(:,))
ZDyn(ia) = dot_product(X(:),matmul(ZAp_dyn(:,:),X(:))) &
+ dot_product(Y(:),matmul(ZAm_dyn(:,:),Y(:))) &
+ dot_product(X(:),matmul(ZBp_dyn(:,:),Y(:))) &
+ dot_product(Y(:),matmul(ZBm_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
ZDyn(ia) = 1d0/(1d0 - ZDyn(ia))
OmDyn(ia) = ZDyn(ia)*OmDyn(ia)
write(*,'(2X,I5,5X,F15.6,5X,F15.6,5X,F15.6,5X,F15.6)') &
ia,OmBSE(ia)*HaToeV,(OmBSE(ia)+OmDyn(ia))*HaToeV,OmDyn(ia)*HaToeV,ZDyn(ia)
end do
write(*,*) '---------------------------------------------------------------------------------------------------'
write(*,*)
end subroutine Sangalli_dynamic_perturbation

5
src/GW/evGW.f90
View File

@ -1,4 +1,4 @@
subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,G0W,GW0,dBSE,dTDA,evDyn,ppBSE, &
subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,BSE2,TDA_W,TDA,G0W,GW0,dBSE,dTDA,evDyn,ppBSE, &
singlet,triplet,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eG0W0)
! Perform self-consistent eigenvalue-only GW calculation
@ -18,6 +18,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
logical,intent(in) :: doXBS
logical,intent(in) :: COHSEX
logical,intent(in) :: BSE
logical,intent(in) :: BSE2
logical,intent(in) :: TDA_W
logical,intent(in) :: TDA
logical,intent(in) :: dBSE
@ -270,7 +271,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
if(BSE) then
call Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eGW,eGW,EcBSE)
call Bethe_Salpeter(BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eGW,eGW,EcBSE)
if(exchange_kernel) then

5
src/GW/qsGW.f90
View File

@ -1,4 +1,4 @@
subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, &
subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,BSE2,TDA_W,TDA, &
G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF, &
S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
@ -17,6 +17,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
logical,intent(in) :: doXBS
logical,intent(in) :: COHSEX
logical,intent(in) :: BSE
logical,intent(in) :: BSE2
logical,intent(in) :: TDA_W
logical,intent(in) :: TDA
logical,intent(in) :: dBSE
@ -330,7 +331,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
if(BSE) then
call Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO, &
call Bethe_Salpeter(BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO, &
eGW,eGW,EcBSE)
if(exchange_kernel) then

12
src/QuAcK/QuAcK.f90
View File

@ -139,7 +139,7 @@ program QuAcK
logical :: DIIS_GT,TDA_T,linGT,regGT
double precision :: eta_GT
logical :: BSE,dBSE,dTDA,evDyn,ppBSE
logical :: BSE,dBSE,dTDA,evDyn,ppBSE,BSE2
integer :: nMC,nEq,nWalk,nPrint,iSeed
double precision :: dt
@ -188,7 +188,7 @@ program QuAcK
COHSEX,SOSEX,TDA_W,G0W,GW0, &
maxSCF_GT,thresh_GT,DIIS_GT,n_diis_GT,linGT,eta_GT,regGT,TDA_T, &
doACFDT,exchange_kernel,doXBS, &
BSE,dBSE,dTDA,evDyn,ppBSE, &
BSE,dBSE,dTDA,evDyn,ppBSE,BSE2, &
nMC,nEq,nWalk,dt,nPrint,iSeed,doDrift)
! Weird stuff
@ -1028,10 +1028,10 @@ program QuAcK
! SOSEX extrension of GW
if(SOSEX) then
call G0W0_SOSEX(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet, &
call G0W0_SOSEX(doACFDT,exchange_kernel,doXBS,BSE,BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet, &
eta_GW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0W0)
else
call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,ppBSE,singlet,triplet, &
call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,ppBSE,singlet,triplet, &
linGW,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0W0)
! call soG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,ppBSE,singlet,triplet, &
! linGW,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0W0)
@ -1064,7 +1064,7 @@ program QuAcK
else
call evGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX, &
BSE,TDA_W,TDA,G0W,GW0,dBSE,dTDA,evDyn,ppBSE,singlet,triplet,eta_GW,regGW, &
BSE,BSE2,TDA_W,TDA,G0W,GW0,dBSE,dTDA,evDyn,ppBSE,singlet,triplet,eta_GW,regGW, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0W0)
end if
call cpu_time(end_evGW)
@ -1093,7 +1093,7 @@ program QuAcK
else
call qsGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX, &
BSE,TDA_W,TDA,G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta_GW,regGW,nNuc,ZNuc,rNuc,ENuc, &
BSE,BSE2,TDA_W,TDA,G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta_GW,regGW,nNuc,ZNuc,rNuc,ENuc, &
nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
end if

7
src/QuAcK/read_options.f90
View File

@ -6,7 +6,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
COHSEX,SOSEX,TDA_W,G0W,GW0, &
maxSCF_GT,thresh_GT,DIIS_GT,n_diis_GT,linGT,eta_GT,regGT,TDA_T, &
doACFDT,exchange_kernel,doXBS, &
BSE,dBSE,dTDA,evDyn,ppBSE, &
BSE,dBSE,dTDA,evDyn,ppBSE,BSE2, &
nMC,nEq,nWalk,dt,nPrint,iSeed,doDrift)
! Read desired methods
@ -76,6 +76,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
logical,intent(out) :: dTDA
logical,intent(out) :: evDyn
logical,intent(out) :: ppBSE
logical,intent(out) :: BSE2
integer,intent(out) :: nMC
integer,intent(out) :: nEq
@ -239,15 +240,17 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
dTDA = .true.
evDyn = .false.
ppBSE = .false.
BSE2 = .false.
read(1,*)
read(1,*) answer1,answer2,answer3,answer4,answer5
read(1,*) answer1,answer2,answer3,answer4,answer5,answer6
if(answer1 == 'T') BSE = .true.
if(answer2 == 'T') dBSE = .true.
if(answer3 == 'F') dTDA = .false.
if(answer4 == 'T') evDyn = .true.
if(answer5 == 'T') ppBSE = .true.
if(answer6 == 'T') BSE2 = .true.
! Read options for MC-MP2: Monte Carlo steps, number of equilibration steps, number of walkers,
! Monte Carlo time step, frequency of output results, and seed for random number generator

12
src/RPA/ACFDT.f90
View File

@ -75,8 +75,8 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,eta,nB
EcRPA,OmRPA,XpY_RPA,XmY_RPA)
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA)
call static_screening_WA(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,WA)
call static_screening_WB(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,WB)
call BSE_static_kernel_KA(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,WA)
call BSE_static_kernel_KB(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,WB)
! Singlet manifold
@ -104,8 +104,8 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,eta,nB
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA)
! call print_excitation('W^lambda: ',isp_W,nS,OmRPA)
call static_screening_WA(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,WA)
call static_screening_WB(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,WB)
call BSE_static_kernel_KA(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,WA)
call BSE_static_kernel_KB(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,WB)
end if
@ -155,8 +155,8 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,eta,nB
EcRPA,OmRPA,XpY_RPA,XmY_RPA)
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA)
call static_screening_WA(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,WA)
call static_screening_WB(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,WB)
call BSE_static_kernel_KA(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,WA)
call BSE_static_kernel_KB(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,WB)
end if

12
src/RPA/ACFDT_cr.f90
View File

@ -76,8 +76,8 @@ subroutine ACFDT_cr(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,eta
EcRPA,OmRPA,XpY_RPA,XmY_RPA)
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA)
call static_screening_WA(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,WA)
call static_screening_WB(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,WB)
call BSE_static_kernel_KA(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,WA)
call BSE_static_kernel_KB(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,WB)
! Singlet manifold
@ -105,8 +105,8 @@ subroutine ACFDT_cr(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,eta
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA)
! call print_excitation('W^lambda: ',isp_W,nS,OmRPA)
call static_screening_WA(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,WA)
call static_screening_WB(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,WB)
call BSE_static_kernel_KA(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,WA)
call BSE_static_kernel_KB(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,WB)
end if
@ -156,8 +156,8 @@ subroutine ACFDT_cr(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,eta
EcRPA,OmRPA,XpY_RPA,XmY_RPA)
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA)
call static_screening_WA(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,WA)
call static_screening_WB(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,WB)
call BSE_static_kernel_KA(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,WA)
call BSE_static_kernel_KB(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,WB)
end if

6
src/RPA/sort_ppRPA.f90
View File

@ -216,4 +216,10 @@ subroutine sort_ppRPA(nOO,nVV,Omega,Z,Omega1,X1,Y1,Omega2,X2,Y2)
X2(1:nVV,1:nOO) = + Z2( 1: nVV,1:nOO)
Y2(1:nOO,1:nOO) = - Z2(nVV+1:nOO+nVV,1:nOO)
! call matout(nVV,nVV,X1)
! call matout(nOO,nVV,Y1)
! call matout(nVV,nOO,X2)
! call matout(nOO,nOO,Y2)
end subroutine sort_ppRPA