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rename files in GT

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This commit is contained in:
Pierre-Francois Loos 2022-01-02 10:24:30 +01:00
parent 2a5d6892b8
commit 97c274a4f1
11 changed files with 47 additions and 26 deletions
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4
input/methods
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@ -11,9 +11,9 @@
# RPA* RPAx* crRPA ppRPA # RPA* RPAx* crRPA ppRPA
F F F F F F F F
# G0F2* evGF2* qsGF2* G0F3 evGF3 # G0F2* evGF2* qsGF2* G0F3 evGF3
T F F F F F F F F F
# G0W0* evGW* qsGW* ufG0W0 ufGW # G0W0* evGW* qsGW* ufG0W0 ufGW
T F F F F F F F F F
# G0T0 evGT qsGT # G0T0 evGT qsGT
T F F T F F
# MCMP2 # MCMP2

4
input/options
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@ -5,7 +5,7 @@
# CC: maxSCF thresh DIIS n_diis # CC: maxSCF thresh DIIS n_diis
64 0.00001 T 5 64 0.00001 T 5
# spin: TDA singlet triplet spin_conserved spin_flip # 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 # GF: maxSCF thresh DIIS n_diis lin eta renorm reg
256 0.00001 T 5 T 0.0 3 F 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 # GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 reg
@ -15,6 +15,6 @@
# ACFDT: AC Kx XBS # ACFDT: AC Kx XBS
F F F F F F
# BSE: BSE dBSE dTDA evDyn # BSE: BSE dBSE dTDA evDyn
T T T F T F T F
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
1000000 100000 10 0.3 10000 1234 T 1000000 100000 10 0.3 10000 1234 T

2
mol/h2.xyz
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@ -1,4 +1,4 @@
2 2
H 0. 0. 0. H 0. 0. 0.
H 0. 0. 1.5 H 0. 0. 2.000000

18
src/GT/Bethe_Salpeter_Tmatrix.f90
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@ -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 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) 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_TB(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,1d0,ERI,Omega1s,rho1s,Omega2s,rho2s,TB) 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 ! 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 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) 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_TB(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,1d0,ERI,Omega1t,rho1t,Omega2t,rho2t,TB) 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 ! Singlet manifold

1
src/GT/G0T0.f90
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@ -190,6 +190,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
iblock = 4 iblock = 4
call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,eG0T0,ERI_MO, & 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)) Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(ispin))
EcRPA(1) = EcRPA(1) - EcRPA(2) EcRPA(1) = EcRPA(1) - EcRPA(2)
EcRPA(2) = 3d0*EcRPA(2) EcRPA(2) = 3d0*EcRPA(2)

4
src/GT/self_energy_Tmatrix.f90
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@ -38,7 +38,7 @@ subroutine self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2
do q=nC+1,nBas-nR do q=nC+1,nBas-nR
do i=nC+1,nO do i=nC+1,nO
do cd=1,nVV do cd=1,nVV
eps = e(p) + e(i) - Omega1(cd) eps = e(p) + e(i) - Omega1(cd)
SigT(p,q) = SigT(p,q) + rho1(p,i,cd)*rho1(q,i,cd)*eps/(eps**2 + eta**2) SigT(p,q) = SigT(p,q) + rho1(p,i,cd)*rho1(q,i,cd)*eps/(eps**2 + eta**2)
enddo enddo
enddo enddo
@ -53,7 +53,7 @@ subroutine self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2
do q=nC+1,nBas-nR do q=nC+1,nBas-nR
do a=nO+1,nBas-nR do a=nO+1,nBas-nR
do kl=1,nOO do kl=1,nOO
eps = e(p) + e(a) - Omega2(kl) eps = e(p) + e(a) - Omega2(kl)
SigT(p,q) = SigT(p,q) + rho2(p,a,kl)*rho2(q,a,kl)*eps/(eps**2 + eta**2) SigT(p,q) = SigT(p,q) + rho2(p,a,kl)*rho2(q,a,kl)*eps/(eps**2 + eta**2)
enddo enddo
enddo enddo

4
src/GT/self_energy_Tmatrix_diag.f90
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@ -37,7 +37,7 @@ subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,O
do p=nC+1,nBas-nR do p=nC+1,nBas-nR
do i=nC+1,nO do i=nC+1,nO
do cd=1,nVV do cd=1,nVV
eps = e(p) + e(i) - Omega1(cd) eps = e(p) + e(i) - Omega1(cd)
SigT(p) = SigT(p) + rho1(p,i,cd)**2*eps/(eps**2 + eta**2) SigT(p) = SigT(p) + rho1(p,i,cd)**2*eps/(eps**2 + eta**2)
enddo enddo
enddo enddo
@ -50,7 +50,7 @@ subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,O
do p=nC+1,nBas-nR do p=nC+1,nBas-nR
do a=nO+1,nBas-nR do a=nO+1,nBas-nR
do kl=1,nOO do kl=1,nOO
eps = e(p) + e(a) - Omega2(kl) eps = e(p) + e(a) - Omega2(kl)
SigT(p) = SigT(p) + rho2(p,a,kl)**2*eps/(eps**2 + eta**2) SigT(p) = SigT(p) + rho2(p,a,kl)**2*eps/(eps**2 + eta**2)
enddo enddo
enddo enddo

4
src/GT/static_Tmatrix_TA.f90 → src/GT/static_Tmatrix_A.f90
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@ -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 ! 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
enddo enddo
end subroutine static_Tmatrix_TA end subroutine static_Tmatrix_A

6
src/GT/static_Tmatrix_TB.f90 → src/GT/static_Tmatrix_B.f90
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@ -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 ! 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 chi = 0d0
do cd=1,nVV 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 + 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) chi = chi + rho1(i,b,cd)*rho1(a,j,cd)*eps/(eps**2 + eta**2)
enddo enddo
@ -63,4 +63,4 @@ subroutine static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega1,r
enddo enddo
enddo enddo
end subroutine static_Tmatrix_TB end subroutine static_Tmatrix_B

10
src/LR/linear_response_Tmatrix.f90
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@ -44,6 +44,11 @@ subroutine linear_response_Tmatrix(ispin,dRPA,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda
A(:,:) = A(:,:) + A_BSE(:,:) A(:,:) = A(:,:) + A_BSE(:,:)
print*,'A'
call matout(nS,nS,A)
print*,'TA'
call matout(nS,nS,A_BSE)
! Tamm-Dancoff approximation ! Tamm-Dancoff approximation
if(TDA) then 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(:,:) 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 ! Build A + B and A - B matrices
ApB = A + B ApB = A + B

16
src/RPA/ACFDT_Tmatrix.f90
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@ -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 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) 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_TB(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,ERI,Omega1s,rho1s,Omega2s,rho2s,TB) 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 isp_T = 2
iblock = 4 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 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) 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_TB(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,ERI,Omega1t,rho1t,Omega2t,rho2t,TB) 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 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 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) 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_TB(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,ERI,Omega1s,rho1s,Omega2s,rho2s,TB) 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 isp_T = 2
iblock = 4 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 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) 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_TB(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,ERI,Omega1t,rho1t,Omega2t,rho2t,TB) 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 end if