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UG0T0

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This commit is contained in:
EnzoMonino 2022-02-16 21:27:35 +01:00
parent 907bb2aa78
commit a878fc6e3b
6 changed files with 15 additions and 15 deletions
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4
input/methods
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@ -1,5 +1,5 @@
# RHF UHF KS MOM # RHF UHF KS MOM
T F F F F T F F
# MP2* MP3 MP2-F12 # MP2* MP3 MP2-F12
F F F F F F
# CCD pCCD DCD CCSD CCSD(T) # CCD pCCD DCD CCSD CCSD(T)
@ -15,7 +15,7 @@
# G0W0* evGW* qsGW* ufG0W0 ufGW # G0W0* evGW* qsGW* ufG0W0 ufGW
F F F F F F F F F F
# G0T0 evGT qsGT # G0T0 evGT qsGT
T F F F T F
# MCMP2 # MCMP2
F F
# * unrestricted version available # * unrestricted version available

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
T T T 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 T F F T
# BSE: BSE dBSE dTDA evDyn # BSE: BSE dBSE dTDA evDyn
T T T F F T 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. 1.0 H 0. 0. 0.65

8
src/GT/UG0T0.f90
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@ -96,7 +96,6 @@ subroutine UG0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn, &
nP_sf = nPaa + nPbb nP_sf = nPaa + nPbb
nH_sf = nHaa + nHbb nH_sf = nHaa + nHbb
! Memory allocation ! Memory allocation
allocate(Omega1ab(nPab),X1ab(nPab,nPab),Y1ab(nHab,nPab), & allocate(Omega1ab(nPab),X1ab(nPab,nPab),Y1ab(nHab,nPab), &
@ -124,7 +123,7 @@ subroutine UG0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn, &
nPab,nHaa,nHab,nHbb,nHab,1d0,eHF,ERI_aaaa, & nPab,nHaa,nHab,nHbb,nHab,1d0,eHF,ERI_aaaa, &
ERI_aabb,ERI_bbbb,Omega1ab,X1ab,Y1ab, & ERI_aabb,ERI_bbbb,Omega1ab,X1ab,Y1ab, &
Omega2ab,X2ab,Y2ab,EcRPA(ispin)) Omega2ab,X2ab,Y2ab,EcRPA(ispin))
call matout(nHab,nPab,Y1ab)
! EcRPA(ispin) = 1d0*EcRPA(ispin) ! EcRPA(ispin) = 1d0*EcRPA(ispin)
call print_excitation('pp-RPA (N+2)',iblock,nPab,Omega1ab(:)) call print_excitation('pp-RPA (N+2)',iblock,nPab,Omega1ab(:))
@ -222,7 +221,7 @@ subroutine UG0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn, &
do is=1,nspin do is=1,nspin
call self_energy_exchange_diag(nBas,cHF(:,:,is),PHF(:,:,is),ERI,SigX(:,is)) call self_energy_exchange_diag(nBas,cHF(:,:,is),PHF(:,:,is),ERI,SigX(:,is))
end do end do
!call matout(nBas,nspin,SigX)
!---------------------------------------------- !----------------------------------------------
! Solve the quasi-particle equation ! Solve the quasi-particle equation
!---------------------------------------------- !----------------------------------------------
@ -234,7 +233,8 @@ subroutine UG0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn, &
! call matout(nBas,1,SigX) ! call matout(nBas,1,SigX)
! call matout(nBas,1,Vxc) ! call matout(nBas,1,Vxc)
! call matout(nBas,1,eG0T0(:,1)) ! call matout(nBas,1,eG0T0(:,1)*HaToeV)
! call matout(nBas,nspin,SigT*HaToeV)
else else
eG0T0(:,:) = eHF(:,:) + SigX(:,:) + SigT(:,:) - Vxc(:,:) eG0T0(:,:) = eHF(:,:) + SigX(:,:) + SigT(:,:) - Vxc(:,:)

6
src/GT/unrestricted_excitation_density_Tmatrix.f90
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@ -45,7 +45,7 @@ subroutine unrestricted_excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nH,nP,
! alpha-beta block ! alpha-beta block
!---------------------------------------------- !----------------------------------------------
if(ispin == 1) then if(ispin == 3) then
do p=nC(1)+1,nBas-nR(1) do p=nC(1)+1,nBas-nR(1)
do q=nC(2)+1,nBas-nR(2) do q=nC(2)+1,nBas-nR(2)
@ -111,7 +111,7 @@ subroutine unrestricted_excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nH,nP,
! alpha-alpha block ! alpha-alpha block
!---------------------------------------------- !----------------------------------------------
if(ispin == 2) then if(ispin == 4) then
do p=nC(1)+1,nBas-nR(1) do p=nC(1)+1,nBas-nR(1)
do q=nC(1)+1,nBas-nR(1) do q=nC(1)+1,nBas-nR(1)
@ -169,7 +169,7 @@ subroutine unrestricted_excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nH,nP,
! beta-beta block ! beta-beta block
!---------------------------------------------- !----------------------------------------------
if(ispin == 3) then if(ispin == 7) then
do p=nC(2)+1,nBas-nR(2) do p=nC(2)+1,nBas-nR(2)
do q=nC(2)+1,nBas-nR(2) do q=nC(2)+1,nBas-nR(2)

2
src/GW/ufG0W0.f90
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@ -34,7 +34,7 @@ subroutine ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
double precision,allocatable :: Z(:) double precision,allocatable :: Z(:)
logical :: verbose = .true. logical :: verbose = .true.
double precision,parameter :: cutoff1 = 0.01d0 double precision,parameter :: cutoff1 = 0.0d0
double precision,parameter :: cutoff2 = 0.01d0 double precision,parameter :: cutoff2 = 0.01d0
! Output variables ! Output variables