PTEROSOR/QuAcK
10
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2024-12-23 04:43:42 +01:00
Code Releases Activity

renaming in GF module

Browse Source
This commit is contained in:
Pierre-Francois Loos 2024-09-03 16:28:18 +02:00
parent ede79d9ff4
commit 85393db27f
25 changed files with 71 additions and 71 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
src/GF/GGF2_phBSE2.f90
View File

@ -51,8 +51,8 @@ subroutine GGF2_phBSE2(TDA,dBSE,dTDA,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,
! Compute static kernel
call GF2_phBSE2_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KA_sta)
if(.not.TDA) call GF2_phBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KB_sta)
call RGF2_phBSE2_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KA_sta)
if(.not.TDA) call RGF2_phBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KB_sta)
A_sta(:,:) = A_sta(:,:) + KA_sta(:,:)
if(.not.TDA) B_sta(:,:) = B_sta(:,:) + KB_sta(:,:)

10
src/GF/RG0F2.f90
View File

@ -57,11 +57,11 @@ subroutine RG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,linearize,
if(regularize) then
call GF2_reg_self_energy_diag(eta,nBas,nC,nO,nV,nR,eHF,ERI,SigC,Z)
call RGF2_reg_self_energy_diag(eta,nBas,nC,nO,nV,nR,eHF,ERI,SigC,Z)
else
call GF2_self_energy_diag(eta,nBas,nC,nO,nV,nR,eHF,ERI,SigC,Z)
call RGF2_self_energy_diag(eta,nBas,nC,nO,nV,nR,eHF,ERI,SigC,Z)
end if
@ -78,7 +78,7 @@ subroutine RG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,linearize,
write(*,*) ' *** Quasiparticle energies obtained by root search *** '
write(*,*)
call GF2_QP_graph(eta,nBas,nC,nO,nV,nR,eHF,ERI,eGFlin,eHF,eGF,Z)
call RGF2_QP_graph(eta,nBas,nC,nO,nV,nR,eHF,ERI,eGFlin,eHF,eGF,Z)
end if
@ -91,7 +91,7 @@ subroutine RG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,linearize,
if(dophBSE) then
call GF2_phBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,EcBSE)
call RGF2_phBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,EcBSE)
write(*,*)
write(*,*)'-------------------------------------------------------------------------------'
@ -108,7 +108,7 @@ subroutine RG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,linearize,
if(doppBSE) then
call GF2_ppBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,ERI,dipole_int,eGF,EcBSE)
call RGF2_ppBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,ERI,dipole_int,eGF,EcBSE)
EcBSE(2) = 3d0*EcBSE(2)

8
src/GF/GF2_QP_graph.f90 → src/GF/RGF2_QP_graph.f90
View File

@ -1,4 +1,4 @@
subroutine GF2_QP_graph(eta,nBas,nC,nO,nV,nR,eHF,ERI,eGFlin,eOld,eGF,Z)
subroutine RGF2_QP_graph(eta,nBas,nC,nO,nV,nR,eHF,ERI,eGFlin,eOld,eGF,Z)
! Compute the graphical solution of the GF2 QP equation
@ -24,7 +24,7 @@ subroutine GF2_QP_graph(eta,nBas,nC,nO,nV,nR,eHF,ERI,eGFlin,eOld,eGF,Z)
integer :: nIt
integer,parameter :: maxIt = 64
double precision,parameter :: thresh = 1d-6
double precision,external :: GF2_SigC,GF2_dSigC
double precision,external :: RGF2_SigC,RGF2_dSigC
double precision :: SigC,dSigC
double precision :: f,df
double precision :: w
@ -50,8 +50,8 @@ subroutine GF2_QP_graph(eta,nBas,nC,nO,nV,nR,eHF,ERI,eGFlin,eOld,eGF,Z)
nIt = nIt + 1
SigC = GF2_SigC(p,w,eta,nBas,nC,nO,nV,nR,eOld,ERI)
dSigC = GF2_dSigC(p,w,eta,nBas,nC,nO,nV,nR,eOld,ERI)
SigC = RGF2_SigC(p,w,eta,nBas,nC,nO,nV,nR,eOld,ERI)
dSigC = RGF2_dSigC(p,w,eta,nBas,nC,nO,nV,nR,eOld,ERI)
f = w - eHF(p) - SigC
df = 1d0/(1d0 - dSigC)

8
src/GF/GF2_SigC.f90 → src/GF/RGF2_SigC.f90
View File

@ -1,4 +1,4 @@
double precision function GF2_SigC(p,w,eta,nBas,nC,nO,nV,nR,eHF,ERI)
double precision function RGF2_SigC(p,w,eta,nBas,nC,nO,nV,nR,eHF,ERI)
! Compute diagonal of the correlation part of the self-energy
@ -19,7 +19,7 @@ double precision function GF2_SigC(p,w,eta,nBas,nC,nO,nV,nR,eHF,ERI)
integer :: i,j,a,b
double precision :: eps
GF2_SigC = 0d0
RGF2_SigC = 0d0
! Occupied part of the correlation self-energy
@ -28,7 +28,7 @@ double precision function GF2_SigC(p,w,eta,nBas,nC,nO,nV,nR,eHF,ERI)
do a=nO+1,nBas-nR
eps = w + eHF(a) - eHF(i) - eHF(j)
GF2_SigC = GF2_SigC + (2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(p,a,i,j)*eps/(eps**2 + eta**2)
RGF2_SigC = RGF2_SigC + (2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(p,a,i,j)*eps/(eps**2 + eta**2)
end do
end do
@ -41,7 +41,7 @@ double precision function GF2_SigC(p,w,eta,nBas,nC,nO,nV,nR,eHF,ERI)
do b=nO+1,nBas-nR
eps = w + eHF(i) - eHF(a) - eHF(b)
GF2_SigC = GF2_SigC + (2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(p,i,a,b)*eps/(eps**2 + eta**2)
RGF2_SigC = RGF2_SigC + (2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(p,i,a,b)*eps/(eps**2 + eta**2)
end do
end do

8
src/GF/GF2_dSigC.f90 → src/GF/RGF2_dSigC.f90
View File

@ -1,4 +1,4 @@
double precision function GF2_dSigC(p,w,eta,nBas,nC,nO,nV,nR,eHF,ERI)
double precision function RGF2_dSigC(p,w,eta,nBas,nC,nO,nV,nR,eHF,ERI)
! Compute diagonal of the correlation part of the self-energy
@ -21,7 +21,7 @@ double precision function GF2_dSigC(p,w,eta,nBas,nC,nO,nV,nR,eHF,ERI)
! Initialize
GF2_dSigC = 0d0
RGF2_dSigC = 0d0
! Occupied part of the correlation self-energy
@ -30,7 +30,7 @@ double precision function GF2_dSigC(p,w,eta,nBas,nC,nO,nV,nR,eHF,ERI)
do a=nO+1,nBas-nR
eps = w + eHF(a) - eHF(i) - eHF(j)
GF2_dSigC = GF2_dSigC - (2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(p,a,i,j)*(eps**2 - eta**2)/(eps**2 + eta**2)**2
RGF2_dSigC = RGF2_dSigC - (2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(p,a,i,j)*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do
end do
@ -43,7 +43,7 @@ double precision function GF2_dSigC(p,w,eta,nBas,nC,nO,nV,nR,eHF,ERI)
do b=nO+1,nBas-nR
eps = w + eHF(i) - eHF(a) - eHF(b)
GF2_dSigC = GF2_dSigC - (2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(p,i,a,b)*(eps**2 - eta**2)/(eps**2 + eta**2)**2
RGF2_dSigC = RGF2_dSigC - (2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(p,i,a,b)*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do
end do

14
src/GF/GF2_phBSE2.f90 → src/GF/RGF2_phBSE2.f90
View File

@ -1,4 +1,4 @@
subroutine GF2_phBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,EcBSE)
subroutine RGF2_phBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,EcBSE)
! Compute the second-order Bethe-Salpeter excitation energies
@ -59,8 +59,8 @@ subroutine GF2_phBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,
! Compute static kernel
call GF2_phBSE2_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KA_sta)
if(.not.TDA) call GF2_phBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KB_sta)
call RGF2_phBSE2_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KA_sta)
if(.not.TDA) call RGF2_phBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KB_sta)
A_sta(:,:) = A_sta(:,:) + KA_sta(:,:)
if(.not.TDA) B_sta(:,:) = B_sta(:,:) + KB_sta(:,:)
@ -74,7 +74,7 @@ subroutine GF2_phBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,
! Compute dynamic correction for BSE via perturbation theory
if(dBSE) &
call GF2_phBSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,KA_sta,KB_sta,OmBSE,XpY,XmY)
call RGF2_phBSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,KA_sta,KB_sta,OmBSE,XpY,XmY)
end if
@ -92,8 +92,8 @@ subroutine GF2_phBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,
! Compute static kernel
call GF2_phBSE2_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KA_sta)
if(.not.TDA) call GF2_phBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KB_sta)
call RGF2_phBSE2_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KA_sta)
if(.not.TDA) call RGF2_phBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KB_sta)
A_sta(:,:) = A_sta(:,:) + KA_sta(:,:)
if(.not.TDA) B_sta(:,:) = B_sta(:,:) + KB_sta(:,:)
@ -107,7 +107,7 @@ subroutine GF2_phBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,
! Compute dynamic correction for BSE via perturbation theory
if(dBSE) &
call GF2_phBSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,KA_sta,KB_sta,OmBSE,XpY,XmY)
call RGF2_phBSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,KA_sta,KB_sta,OmBSE,XpY,XmY)
end if

2
src/GF/GF2_phBSE2_dynamic_kernel_A.f90 → src/GF/RGF2_phBSE2_dynamic_kernel_A.f90
View File

@ -1,4 +1,4 @@
subroutine GF2_phBSE2_dynamic_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,OmBSE,KA_dyn,ZA_dyn)
subroutine RGF2_phBSE2_dynamic_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,OmBSE,KA_dyn,ZA_dyn)
! Compute the resonant part of the dynamic BSE2 matrix

2
src/GF/GF2_phBSE2_dynamic_kernel_B.f90 → src/GF/RGF2_phBSE2_dynamic_kernel_B.f90
View File

@ -1,4 +1,4 @@
subroutine GF2_phBSE2_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,KB_dyn)
subroutine RGF2_phBSE2_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,KB_dyn)
! Compute the anti-resonant part of the dynamic BSE2 matrix

8
src/GF/GF2_phBSE2_dynamic_perturbation.f90 → src/GF/RGF2_phBSE2_dynamic_perturbation.f90
View File

@ -1,4 +1,4 @@
subroutine GF2_phBSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,KA_sta,KB_sta,OmBSE,XpY,XmY)
subroutine RGF2_phBSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,KA_sta,KB_sta,OmBSE,XpY,XmY)
! Compute dynamical effects via perturbation theory for BSE
@ -76,7 +76,7 @@ subroutine GF2_phBSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ER
! Resonant part of the BSE correction for dynamical TDA
call GF2_phBSE2_dynamic_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,+OmBSE(ia),KAp_dyn,ZAp_dyn)
call RGF2_phBSE2_dynamic_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,+OmBSE(ia),KAp_dyn,ZAp_dyn)
if(dTDA) then
@ -87,9 +87,9 @@ subroutine GF2_phBSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ER
! Second part of the resonant and anti-resonant part of the BSE correction (frequency independent)
call GF2_phBSE2_dynamic_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,-OmBSE(ia),KAm_dyn,ZAm_dyn)
call RGF2_phBSE2_dynamic_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,-OmBSE(ia),KAm_dyn,ZAm_dyn)
call GF2_phBSE2_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KB_dyn)
call RGF2_phBSE2_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KB_dyn)
ZDyn(ia) = dot_product(X,matmul(ZAp_dyn,X)) &
+ dot_product(Y,matmul(ZAm_dyn,Y))

2
src/GF/GF2_phBSE2_static_kernel_A.f90 → src/GF/RGF2_phBSE2_static_kernel_A.f90
View File

@ -1,4 +1,4 @@
subroutine GF2_phBSE2_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,KA_sta)
subroutine RGF2_phBSE2_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,KA_sta)
! Compute the resonant part of the static BSE2 matrix

2
src/GF/GF2_phBSE2_static_kernel_B.f90 → src/GF/RGF2_phBSE2_static_kernel_B.f90
View File

@ -1,4 +1,4 @@
subroutine GF2_phBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,KB_sta)
subroutine RGF2_phBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,KB_sta)
! Compute the anti-resonant part of the static BSE2 matrix

18
src/GF/GF2_ppBSE2.f90 → src/GF/RGF2_ppBSE2.f90
View File

@ -1,4 +1,4 @@
subroutine GF2_ppBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,ERI,dipole_int,eGF,EcBSE)
subroutine RGF2_ppBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,ERI,dipole_int,eGF,EcBSE)
! Compute the Bethe-Salpeter excitation energies at the pp level
@ -74,9 +74,9 @@ subroutine GF2_ppBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,ERI,dip
! Compute BSE excitation energies
if(.not.TDA) call GF2_ppBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,eGF,KB_sta)
call GF2_ppBSE2_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,1d0,ERI,eGF,KC_sta)
call GF2_ppBSE2_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,1d0,ERI,eGF,KD_sta)
if(.not.TDA) call RGF2_ppBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,eGF,KB_sta)
call RGF2_ppBSE2_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,1d0,ERI,eGF,KC_sta)
call RGF2_ppBSE2_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,1d0,ERI,eGF,KD_sta)
if(.not.TDA) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp)
call ppLR_C(ispin,nBas,nC,nO,nV,nR,nVV,1d0,eGF,ERI,Cpp)
@ -95,7 +95,7 @@ subroutine GF2_ppBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,ERI,dip
!----------------------------------------------------!
if(dBSE) &
call GF2_ppBSE2_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nOO,nVV,eGF,ERI,dipole_int, &
call RGF2_ppBSE2_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nOO,nVV,eGF,ERI,dipole_int, &
Om1,X1,Y1,Om2,X2,Y2,KB_sta,KC_sta,KD_sta)
deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp,KB_sta,KC_sta,KD_sta)
@ -126,9 +126,9 @@ subroutine GF2_ppBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,ERI,dip
! Compute BSE excitation energies
if(.not.TDA) call GF2_ppBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,eGF,KB_sta)
call GF2_ppBSE2_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,1d0,ERI,eGF,KC_sta)
call GF2_ppBSE2_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,1d0,ERI,eGF,KD_sta)
if(.not.TDA) call RGF2_ppBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,eGF,KB_sta)
call RGF2_ppBSE2_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,1d0,ERI,eGF,KC_sta)
call RGF2_ppBSE2_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,1d0,ERI,eGF,KD_sta)
if(.not.TDA) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp)
@ -148,7 +148,7 @@ subroutine GF2_ppBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,ERI,dip
!----------------------------------------------------!
if(dBSE) &
call GF2_ppBSE2_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nOO,nVV,eGF,ERI,dipole_int, &
call RGF2_ppBSE2_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nOO,nVV,eGF,ERI,dipole_int, &
Om1,X1,Y1,Om2,X2,Y2,KB_sta,KC_sta,KD_sta)
deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp,KB_sta,KC_sta,KD_sta)

2
src/GF/GF2_ppBSE2_dynamic_kernel_B.f90 → src/GF/RGF2_ppBSE2_dynamic_kernel_B.f90
View File

@ -1,4 +1,4 @@
subroutine GF2_ppBSE2_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,eGF,KB_dyn)
subroutine RGF2_ppBSE2_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,eGF,KB_dyn)
! Compute the resonant part of the dynamic BSE2 matrix

2
src/GF/GF2_ppBSE2_dynamic_kernel_C.f90 → src/GF/RGF2_ppBSE2_dynamic_kernel_C.f90
View File

@ -1,4 +1,4 @@
subroutine GF2_ppBSE2_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,lambda,ERI,eGF,OmBSE,KC_dyn,ZC_dyn)
subroutine RGF2_ppBSE2_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,lambda,ERI,eGF,OmBSE,KC_dyn,ZC_dyn)
! Compute the resonant part of the dynamic BSE2 matrix

2
src/GF/GF2_ppBSE2_dynamic_kernel_D.f90 → src/GF/RGF2_ppBSE2_dynamic_kernel_D.f90
View File

@ -1,4 +1,4 @@
subroutine GF2_ppBSE2_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,lambda,ERI,eGF,OmBSE,KD_dyn,ZD_dyn)
subroutine RGF2_ppBSE2_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,lambda,ERI,eGF,OmBSE,KD_dyn,ZD_dyn)
! Compute the resonant part of the dynamic BSE2 matrix

18
src/GF/GF2_ppBSE2_dynamic_perturbation.f90 → src/GF/RGF2_ppBSE2_dynamic_perturbation.f90
View File

@ -1,4 +1,4 @@
subroutine GF2_ppBSE2_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nOO,nVV,eGF,ERI,dipole_int, &
subroutine RGF2_ppBSE2_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nOO,nVV,eGF,ERI,dipole_int, &
Om1,X1,Y1,Om2,X2,Y2,KB_sta,KC_sta,KD_sta)
! Compute dynamical effects via perturbation theory for BSE
@ -72,16 +72,16 @@ subroutine GF2_ppBSE2_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nOO,n
if(dTDA) then
call GF2_ppBSE2_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,1d0,ERI,eGF,Om1(ab),KC_dyn,ZC_dyn)
call RGF2_ppBSE2_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,1d0,ERI,eGF,Om1(ab),KC_dyn,ZC_dyn)
Z1_dyn(ab) = dot_product(X1(:,ab),matmul(ZC_dyn,X1(:,ab)))
Om1_dyn(ab) = dot_product(X1(:,ab),matmul(KC_dyn - KC_sta,X1(:,ab)))
else
call GF2_ppBSE2_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,eGF,KB_dyn)
call GF2_ppBSE2_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,1d0,ERI,eGF,Om1(ab),KC_dyn,ZC_dyn)
call GF2_ppBSE2_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,1d0,ERI,eGF,Om1(ab),KD_dyn,ZD_dyn)
call RGF2_ppBSE2_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,eGF,KB_dyn)
call RGF2_ppBSE2_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,1d0,ERI,eGF,Om1(ab),KC_dyn,ZC_dyn)
call RGF2_ppBSE2_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,1d0,ERI,eGF,Om1(ab),KD_dyn,ZD_dyn)
Z1_dyn(ab) = dot_product(X1(:,ab),matmul(ZC_dyn,X1(:,ab))) &
+ dot_product(Y1(:,ab),matmul(ZD_dyn,Y1(:,ab)))
@ -115,16 +115,16 @@ subroutine GF2_ppBSE2_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nOO,n
if(dTDA) then
call GF2_ppBSE2_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,1d0,ERI,eGF,-Om2(ij),KD_dyn,ZD_dyn)
call RGF2_ppBSE2_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,1d0,ERI,eGF,-Om2(ij),KD_dyn,ZD_dyn)
Z2_dyn(kl) = dot_product(Y2(:,ij),matmul(ZD_dyn,Y2(:,ij)))
Om2_dyn(kl) = dot_product(Y2(:,ij),matmul(KD_dyn - KD_sta,Y2(:,ij)))
else
call GF2_ppBSE2_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,eGF,KB_dyn)
call GF2_ppBSE2_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,1d0,ERI,eGF,-Om2(ij),KC_dyn,ZC_dyn)
call GF2_ppBSE2_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,1d0,ERI,eGF,-Om2(ij),KD_dyn,ZD_dyn)
call RGF2_ppBSE2_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,eGF,KB_dyn)
call RGF2_ppBSE2_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,1d0,ERI,eGF,-Om2(ij),KC_dyn,ZC_dyn)
call RGF2_ppBSE2_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,1d0,ERI,eGF,-Om2(ij),KD_dyn,ZD_dyn)
Z2_dyn(kl) = dot_product(X2(:,ij),matmul(ZC_dyn,X2(:,ij))) &
+ dot_product(Y2(:,ij),matmul(ZD_dyn,Y2(:,ij)))

2
src/GF/GF2_ppBSE2_static_kernel_B.f90 → src/GF/RGF2_ppBSE2_static_kernel_B.f90
View File

@ -1,4 +1,4 @@
subroutine GF2_ppBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,eGF,KB_sta)
subroutine RGF2_ppBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,eGF,KB_sta)
! Compute the resonant part of the dynamic BSE2 matrix

2
src/GF/GF2_ppBSE2_static_kernel_C.f90 → src/GF/RGF2_ppBSE2_static_kernel_C.f90
View File

@ -1,4 +1,4 @@
subroutine GF2_ppBSE2_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,lambda,ERI,eGF,KC_sta)
subroutine RGF2_ppBSE2_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,lambda,ERI,eGF,KC_sta)
! Compute the resonant part of the static BSE2 matrix

2
src/GF/GF2_ppBSE2_static_kernel_D.f90 → src/GF/RGF2_ppBSE2_static_kernel_D.f90
View File

@ -1,4 +1,4 @@
subroutine GF2_ppBSE2_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,lambda,ERI,eGF,KD_sta)
subroutine RGF2_ppBSE2_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,lambda,ERI,eGF,KD_sta)
! Compute the resonant part of the static BSE2 matrix

2
src/GF/GF2_reg_self_energy.f90 → src/GF/RGF2_reg_self_energy.f90
View File

@ -1,4 +1,4 @@
subroutine GF2_reg_self_energy(eta,nBas,nC,nO,nV,nR,e,ERI,SigC,Z)
subroutine RGF2_reg_self_energy(eta,nBas,nC,nO,nV,nR,e,ERI,SigC,Z)
! Compute GF2 self-energy and its renormalization factor

2
src/GF/GF2_reg_self_energy_diag.f90 → src/GF/RGF2_reg_self_energy_diag.f90
View File

@ -1,4 +1,4 @@
subroutine GF2_reg_self_energy_diag(eta,nBas,nC,nO,nV,nR,e,ERI,SigC,Z)
subroutine RGF2_reg_self_energy_diag(eta,nBas,nC,nO,nV,nR,e,ERI,SigC,Z)
! Compute diagonal part of the GF2 self-energy and its renormalization factor

2
src/GF/GF2_self_energy.f90 → src/GF/RGF2_self_energy.f90
View File

@ -1,4 +1,4 @@
subroutine GF2_self_energy(eta,nBas,nC,nO,nV,nR,e,ERI,SigC,Z)
subroutine RGF2_self_energy(eta,nBas,nC,nO,nV,nR,e,ERI,SigC,Z)
! Compute GF2 self-energy and its renormalization factor

2
src/GF/GF2_self_energy_diag.f90 → src/GF/RGF2_self_energy_diag.f90
View File

@ -1,4 +1,4 @@
subroutine GF2_self_energy_diag(eta,nBas,nC,nO,nV,nR,e,ERI,SigC,Z)
subroutine RGF2_self_energy_diag(eta,nBas,nC,nO,nV,nR,e,ERI,SigC,Z)
! Compute diagonal part of the GF2 self-energy and its renormalization factor

10
src/GF/evRGF2.f90
View File

@ -85,11 +85,11 @@ subroutine evRGF2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis,si
if(regularize) then
call GF2_reg_self_energy_diag(eta,nBas,nC,nO,nV,nR,eGF,ERI,SigC,Z)
call RGF2_reg_self_energy_diag(eta,nBas,nC,nO,nV,nR,eGF,ERI,SigC,Z)
else
call GF2_self_energy_diag(eta,nBas,nC,nO,nV,nR,eGF,ERI,SigC,Z)
call RGF2_self_energy_diag(eta,nBas,nC,nO,nV,nR,eGF,ERI,SigC,Z)
end if
@ -102,7 +102,7 @@ subroutine evRGF2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis,si
write(*,*) ' *** Quasiparticle energies obtained by root search *** '
write(*,*)
call GF2_QP_graph(eta,nBas,nC,nO,nV,nR,eHF,ERI,eOld,eOld,eGF,Z)
call RGF2_QP_graph(eta,nBas,nC,nO,nV,nR,eHF,ERI,eOld,eOld,eGF,Z)
end if
@ -149,7 +149,7 @@ subroutine evRGF2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis,si
if(dophBSE) then
call GF2_phBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,EcBSE)
call RGF2_phBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,EcBSE)
write(*,*)
write(*,*)'-------------------------------------------------------------------------------'
@ -166,7 +166,7 @@ subroutine evRGF2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis,si
if(doppBSE) then
call GF2_ppBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,ERI,dipole_int,eGF,EcBSE)
call RGF2_ppBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,ERI,dipole_int,eGF,EcBSE)
write(*,*)
write(*,*)'-------------------------------------------------------------------------------'

8
src/GF/qsRGF2.f90
View File

@ -171,11 +171,11 @@ subroutine qsRGF2(dotest, maxSCF, thresh, max_diis, dophBSE, doppBSE, TDA, &
if(regularize) then
call GF2_reg_self_energy(eta, nOrb, nC, nO, nV, nR, eGF, ERI_MO, SigC, Z)
call RGF2_reg_self_energy(eta, nOrb, nC, nO, nV, nR, eGF, ERI_MO, SigC, Z)
else
call GF2_self_energy(eta, nOrb, nC, nO, nV, nR, eGF, ERI_MO, SigC, Z)
call RGF2_self_energy(eta, nOrb, nC, nO, nV, nR, eGF, ERI_MO, SigC, Z)
end if
@ -295,7 +295,7 @@ subroutine qsRGF2(dotest, maxSCF, thresh, max_diis, dophBSE, doppBSE, TDA, &
if(dophBSE) then
call GF2_phBSE2(TDA, dBSE, dTDA, singlet, triplet, eta, nOrb, nC, nO, &
call RGF2_phBSE2(TDA, dBSE, dTDA, singlet, triplet, eta, nOrb, nC, nO, &
nV, nR, nS, ERI_MO, dipole_int_MO, eGF, EcBSE)
write(*,*)
@ -314,7 +314,7 @@ subroutine qsRGF2(dotest, maxSCF, thresh, max_diis, dophBSE, doppBSE, TDA, &
if(doppBSE) then
call GF2_ppBSE2(TDA, dBSE, dTDA, singlet, triplet, eta, nOrb, &
call RGF2_ppBSE2(TDA, dBSE, dTDA, singlet, triplet, eta, nOrb, &
nC, nO, nV, nR, ERI_MO, dipole_int_MO, eGF, EcBSE)
write(*,*)