mirror of
https://github.com/pfloos/quack
synced 2024-11-06 22:24:03 +01:00
rename files in GT
This commit is contained in:
parent
2a5d6892b8
commit
97c274a4f1
@ -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* ufG0W0 ufGW
|
||||
T F F F F
|
||||
F F F F F
|
||||
# G0T0 evGT qsGT
|
||||
T F F
|
||||
# MCMP2
|
||||
|
||||
@ -5,7 +5,7 @@
|
||||
# CC: maxSCF thresh DIIS n_diis
|
||||
64 0.00001 T 5
|
||||
# spin: TDA singlet triplet spin_conserved spin_flip
|
||||
F T F T T
|
||||
F T T T T
|
||||
# GF: maxSCF thresh DIIS n_diis lin eta renorm reg
|
||||
256 0.00001 T 5 T 0.0 3 F
|
||||
# GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 reg
|
||||
@ -15,6 +15,6 @@
|
||||
# ACFDT: AC Kx XBS
|
||||
F F F
|
||||
# BSE: BSE dBSE dTDA evDyn
|
||||
T T T F
|
||||
T F T F
|
||||
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
|
||||
1000000 100000 10 0.3 10000 1234 T
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
2
|
||||
|
||||
H 0. 0. 0.
|
||||
H 0. 0. 1.5
|
||||
H 0. 0. 2.000000
|
||||
|
||||
@ -88,8 +88,13 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,
|
||||
|
||||
! call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s)
|
||||
|
||||
call static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,1d0,ERI,Omega1s,rho1s,Omega2s,rho2s,TA)
|
||||
if(.not.TDA) call static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,1d0,ERI,Omega1s,rho1s,Omega2s,rho2s,TB)
|
||||
call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,1d0,ERI,Omega1s,rho1s,Omega2s,rho2s,TA)
|
||||
if(.not.TDA) call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,1d0,ERI,Omega1s,rho1s,Omega2s,rho2s,TB)
|
||||
|
||||
print*,'aa block of TA'
|
||||
call matout(nS,nS,TA)
|
||||
print*,'aa block of TB'
|
||||
call matout(nS,nS,TB)
|
||||
|
||||
!----------------------------------------------
|
||||
! Compute T-matrix for alpha-alpha block
|
||||
@ -103,8 +108,13 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,
|
||||
|
||||
! call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t)
|
||||
|
||||
call static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,1d0,ERI,Omega1t,rho1t,Omega2t,rho2t,TA)
|
||||
if(.not.TDA) call static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,1d0,ERI,Omega1t,rho1t,Omega2t,rho2t,TB)
|
||||
call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,1d0,ERI,Omega1t,rho1t,Omega2t,rho2t,TA)
|
||||
if(.not.TDA) call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,1d0,ERI,Omega1t,rho1t,Omega2t,rho2t,TB)
|
||||
|
||||
print*,'aa+ab block of TA'
|
||||
call matout(nS,nS,TA)
|
||||
print*,'aa+ab block of TB'
|
||||
call matout(nS,nS,TB)
|
||||
|
||||
!-------------------
|
||||
! Singlet manifold
|
||||
|
||||
@ -190,6 +190,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
|
||||
iblock = 4
|
||||
call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,eG0T0,ERI_MO, &
|
||||
Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(ispin))
|
||||
|
||||
EcRPA(1) = EcRPA(1) - EcRPA(2)
|
||||
EcRPA(2) = 3d0*EcRPA(2)
|
||||
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
subroutine static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega1,rho1,Omega2,rho2,TA)
|
||||
subroutine static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega1,rho1,Omega2,rho2,TA)
|
||||
|
||||
! Compute the OOVV block of the static T-matrix for the resonant block
|
||||
|
||||
@ -63,4 +63,4 @@ subroutine static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega1,r
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end subroutine static_Tmatrix_TA
|
||||
end subroutine static_Tmatrix_A
|
||||
@ -1,4 +1,4 @@
|
||||
subroutine static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega1,rho1,Omega2,rho2,TB)
|
||||
subroutine static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega1,rho1,Omega2,rho2,TB)
|
||||
|
||||
! Compute the OVVO block of the static T-matrix for the coupling block
|
||||
|
||||
@ -45,7 +45,7 @@ subroutine static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega1,r
|
||||
chi = 0d0
|
||||
|
||||
do cd=1,nVV
|
||||
eps = Omega1(cd)
|
||||
eps = + Omega1(cd)
|
||||
! chi = chi + lambda*rho1(i,b,cd)*rho1(a,j,cd)*Omega1(cd)/Omega1(cd)**2 + eta**2
|
||||
chi = chi + rho1(i,b,cd)*rho1(a,j,cd)*eps/(eps**2 + eta**2)
|
||||
enddo
|
||||
@ -63,4 +63,4 @@ subroutine static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega1,r
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end subroutine static_Tmatrix_TB
|
||||
end subroutine static_Tmatrix_B
|
||||
@ -44,6 +44,11 @@ subroutine linear_response_Tmatrix(ispin,dRPA,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda
|
||||
|
||||
A(:,:) = A(:,:) + A_BSE(:,:)
|
||||
|
||||
print*,'A'
|
||||
call matout(nS,nS,A)
|
||||
print*,'TA'
|
||||
call matout(nS,nS,A_BSE)
|
||||
|
||||
! Tamm-Dancoff approximation
|
||||
|
||||
if(TDA) then
|
||||
@ -60,6 +65,11 @@ subroutine linear_response_Tmatrix(ispin,dRPA,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda
|
||||
|
||||
B(:,:) = B(:,:) + B_BSE(:,:)
|
||||
|
||||
print*,'B'
|
||||
call matout(nS,nS,B)
|
||||
print*,'TB'
|
||||
call matout(nS,nS,B_BSE)
|
||||
|
||||
! Build A + B and A - B matrices
|
||||
|
||||
ApB = A + B
|
||||
|
||||
@ -128,8 +128,8 @@ subroutine ACFDT_Tmatrix(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple
|
||||
|
||||
call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s)
|
||||
|
||||
call static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,ERI,Omega1s,rho1s,Omega2s,rho2s,TA)
|
||||
if(.not.TDA) call static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,ERI,Omega1s,rho1s,Omega2s,rho2s,TB)
|
||||
call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,ERI,Omega1s,rho1s,Omega2s,rho2s,TA)
|
||||
if(.not.TDA) call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,ERI,Omega1s,rho1s,Omega2s,rho2s,TB)
|
||||
|
||||
isp_T = 2
|
||||
iblock = 4
|
||||
@ -139,8 +139,8 @@ subroutine ACFDT_Tmatrix(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple
|
||||
|
||||
call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t)
|
||||
|
||||
call static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,ERI,Omega1t,rho1t,Omega2t,rho2t,TA)
|
||||
if(.not.TDA) call static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,ERI,Omega1t,rho1t,Omega2t,rho2t,TB)
|
||||
call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,ERI,Omega1t,rho1t,Omega2t,rho2t,TA)
|
||||
if(.not.TDA) call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,ERI,Omega1t,rho1t,Omega2t,rho2t,TB)
|
||||
|
||||
end if
|
||||
|
||||
@ -198,8 +198,8 @@ subroutine ACFDT_Tmatrix(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple
|
||||
|
||||
call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s)
|
||||
|
||||
call static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,ERI,Omega1s,rho1s,Omega2s,rho2s,TA)
|
||||
if(.not.TDA) call static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,ERI,Omega1s,rho1s,Omega2s,rho2s,TB)
|
||||
call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,ERI,Omega1s,rho1s,Omega2s,rho2s,TA)
|
||||
if(.not.TDA) call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,ERI,Omega1s,rho1s,Omega2s,rho2s,TB)
|
||||
|
||||
isp_T = 2
|
||||
iblock = 4
|
||||
@ -209,8 +209,8 @@ subroutine ACFDT_Tmatrix(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple
|
||||
|
||||
call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t)
|
||||
|
||||
call static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,ERI,Omega1t,rho1t,Omega2t,rho2t,TA)
|
||||
if(.not.TDA) call static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,ERI,Omega1t,rho1t,Omega2t,rho2t,TB)
|
||||
call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,ERI,Omega1t,rho1t,Omega2t,rho2t,TA)
|
||||
if(.not.TDA) call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,ERI,Omega1t,rho1t,Omega2t,rho2t,TB)
|
||||
|
||||
end if
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user