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modify print in GTeh

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This commit is contained in:
Pierre-Francois Loos 2023-08-22 22:30:11 +02:00
parent c4a01b8a12
commit f631f1711b
5 changed files with 20 additions and 32 deletions
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4
input/methods
View File

@ -11,9 +11,9 @@
# phRPA* phRPAx* crRPA ppRPA
F F F F
# G0F2* evGF2* qsGF2* G0F3 evGF3
F F T F F
F F F F F
# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
F F F F F F
# G0T0pp* evGTpp* qsGTpp* G0T0eh evGTeh qsGTeh
F F F F F F
F F F F F T
# * unrestricted version available

6
input/options
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@ -7,11 +7,11 @@
# spin: TDA singlet triplet spin_conserved spin_flip
F T T T T
# GF: maxSCF thresh DIIS n_diis lin eta renorm reg
256 0.00001 T 5 T 0.0 0 F
256 0.00001 T 5 F 0.0 0 F
# GW: maxSCF thresh DIIS n_diis lin eta TDA_W reg
256 0.00001 T 5 F 0.0 F T
256 0.00001 T 5 F 0.0 F F
# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
256 0.00001 T 5 T 0.0 F F
256 0.00001 T 5 F 0.0 F T
# ACFDT: AC Kx XBS
F F T
# BSE: phBSE phBSE2 ppBSE dBSE dTDA

4
src/GF/print_UG0F2.f90
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@ -40,8 +40,8 @@ subroutine print_UG0F2(nBas,nO,eHF,ENuc,EUHF,SigC,Z,eGF2,Ec)
write(*,*)'-------------------------------------------------------------------------------&
-------------------------------------------------'
write(*,*)' Unrestricted one-shot G0F2 calculation (eV)'
write(*,*)'-------------------------------------------------------------------------------&
-------------------------------------------------'
write(*,*)'-------------------------------------------------------------------------------'&
'-------------------------------------------------'
write(*,'(A1,A3,A1,A30,A1,A30,A1,A30,A1,A30,A1)') &
'|',' ','|','e_HF ','|','Sig_c ','|','Z ','|','e_QP ','|'
write(*,'(A1,A3,A1,2A15,A1,2A15,A1,2A15,A1,2A15,A1)') &

24
src/GT/GTeh_excitation_density.f90
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@ -14,7 +14,7 @@ subroutine GTeh_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,XmY,rhoL,rhoR)
! Local variables
integer :: m,jb,p,q,j,b
double precision,allocatable :: X(:,:),Y(:,:)
double precision :: X,Y
! Output variables
@ -26,17 +26,6 @@ subroutine GTeh_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,XmY,rhoL,rhoR)
rhoL(:,:,:) = 0d0
rhoR(:,:,:) = 0d0
allocate(X(nS,nS),Y(nS,nS))
do m=1,nS
do jb=1,nS
X(jb,m) = 0.5d0*(XpY(m,jb) + XmY(m,jb))
Y(jb,m) = 0.5d0*(XpY(m,jb) - XmY(m,jb))
end do
end do
! call matout(nS,nS,matmul(transpose(X),X) - matmul(transpose(Y),Y))
!$OMP PARALLEL &
!$OMP SHARED(nC,nBas,nR,nO,nS,rhoL,rhoR,ERI,XpY,XmY) &
!$OMP PRIVATE(q,p,jb,m,X,Y) &
@ -50,13 +39,12 @@ subroutine GTeh_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,XmY,rhoL,rhoR)
jb = jb + 1
do m=1,nS
rhoL(p,q,m) = rhoL(p,q,m) + ERI(p,j,b,q)*X(jb,m) + ERI(p,b,j,q)*Y(jb,m)
! rhoL(p,q,m,2) = rhoL(p,q,m,2) + ERI(p,j,b,q)*Y(jb,m) + ERI(p,b,j,q)*X(jb,m)
X = 0.5d0*(XpY(m,jb) + XmY(m,jb))
Y = 0.5d0*(XpY(m,jb) - XmY(m,jb))
rhoR(p,q,m) = rhoR(p,q,m) &
+ (2d0*ERI(p,j,b,q) - ERI(p,j,q,b))*X(jb,m) + (2d0*ERI(p,b,j,q) - ERI(p,b,q,j))*Y(jb,m)
! rhoR(p,q,m,2) = rhoR(p,q,m,2) &
! + (2d0*ERI(p,j,b,q) - ERI(p,j,q,b))*Y(jb,m) + (2d0*ERI(p,b,j,q) - ERI(p,b,q,j))*X(jb,m)
rhoL(p,q,m) = rhoL(p,q,m) + ERI(p,j,b,q)*X + ERI(p,b,j,q)*Y
rhoR(p,q,m) = rhoR(p,q,m) + (2d0*ERI(p,j,b,q) - ERI(p,j,q,b))*X + (2d0*ERI(p,b,j,q) - ERI(p,b,q,j))*Y
enddo
enddo

14
src/GT/print_G0T0eh.f90
View File

@ -39,14 +39,14 @@ subroutine print_G0T0eh(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGT,EcRPA,EcGM)
enddo
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A60,F15.6,A3)') 'G0T0eh HOMO energy:',eGT(HOMO)*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'G0T0eh LUMO energy:',eGT(LUMO)*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'G0T0eh HOMO-LUMO gap :',Gap*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'G0T0eh HOMO energy =',eGT(HOMO)*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'G0T0eh LUMO energy =',eGT(LUMO)*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'G0T0eh HOMO-LUMO gap =',Gap*HaToeV,' eV'
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A60,F15.6,A3)') 'phRPA@G0T0eh total energy :',ENuc + ERHF + EcRPA,' au'
write(*,'(2X,A60,F15.6,A3)') 'phRPA@G0T0eh correlation energy:',EcRPA,' au'
write(*,'(2X,A60,F15.6,A3)') ' GM@G0T0eh total energy :',ENuc + ERHF + EcGM,' au'
write(*,'(2X,A60,F15.6,A3)') ' GM@G0T0eh correlation energy:',EcGM,' au'
write(*,'(2X,A60,F15.6,A3)') 'phRPA@G0T0eh total energy =',ENuc + ERHF + EcRPA,' au'
write(*,'(2X,A60,F15.6,A3)') 'phRPA@G0T0eh correlation energy =',EcRPA,' au'
write(*,'(2X,A60,F15.6,A3)') ' GM@G0T0eh total energy =',ENuc + ERHF + EcGM,' au'
write(*,'(2X,A60,F15.6,A3)') ' GM@G0T0eh correlation energy =',EcGM,' au'
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)