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bug in print ufGW

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This commit is contained in:
Pierre-Francois Loos 2023-11-27 10:49:13 +01:00
parent 0d32c305bf
commit f7373f571b
2 changed files with 10 additions and 4 deletions
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12
src/GW/ufG0W0.f90
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@ -48,6 +48,8 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
logical :: verbose = .true. logical :: verbose = .true.
double precision,parameter :: cutoff1 = 0.01d0 double precision,parameter :: cutoff1 = 0.01d0
double precision,parameter :: cutoff2 = 0.01d0 double precision,parameter :: cutoff2 = 0.01d0
double precision :: eF
double precision,parameter :: window = 2d0
double precision :: start_timing,end_timing,timing double precision :: start_timing,end_timing,timing
@ -76,6 +78,8 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
dRPA = .true. dRPA = .true.
EcRPA = 0d0 EcRPA = 0d0
eF = 0.5d0*(eHF(nO+1) + eHF(nO))
H(:,:) = 0d0 H(:,:) = 0d0
!-------------------------! !-------------------------!
@ -361,7 +365,8 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
write(*,*)'-------------------------------------------' write(*,*)'-------------------------------------------'
do s=1,nH do s=1,nH
if(Z(s) > cutoff1) then if(eGW(s) < eF .and. eGW(s) > eF - window) then
! if(Z(s) > cutoff1) then
write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') & write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
'|',s,'|',eGW(s)*HaToeV,'|',Z(s),'|' '|',s,'|',eGW(s)*HaToeV,'|',Z(s),'|'
end if end if
@ -374,7 +379,8 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
do s=1,nH do s=1,nH
if(Z(s) > cutoff1) then if(eGW(s) < eF .and. eGW(s) > eF - window) then
! if(Z(s) > cutoff1) then
write(*,*)'-------------------------------------------------------------' write(*,*)'-------------------------------------------------------------'
write(*,'(1X,A7,1X,I3,A6,I3,A1,1X,A7,F12.6,A13,F6.4,1X)') & write(*,'(1X,A7,1X,I3,A6,I3,A1,1X,A7,F12.6,A13,F6.4,1X)') &
@ -429,7 +435,7 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
ija = 0 ija = 0
do i=nC+1,nO do i=nC+1,nO
do ja=nC+1,nO do ja=1,nS
ija = ija + 1 ija = ija + 1
if(abs(H(1+ija,s)) > cutoff2) & if(abs(H(1+ija,s)) > cutoff2) &

2
src/GW/ufGW.f90
View File

@ -440,7 +440,7 @@ subroutine ufGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
ija = 0 ija = 0
do i=nC+1,nO do i=nC+1,nO
do ja=nC+1,nO do ja=1,nS
ija = ija + 1 ija = ija + 1
if(abs(H(1+ija,s)) > cutoff2) & if(abs(H(1+ija,s)) > cutoff2) &