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correcting bug in MOM

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This commit is contained in:
Pierre-Francois Loos 2019-05-08 09:06:14 +02:00
parent bd44ad4ffb
commit b05d50eaa6
3 changed files with 7 additions and 4 deletions
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2
input/methods
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@ -1,5 +1,5 @@
# RHF UHF MOM # RHF UHF MOM
T F F T F T
# MP2 MP3 MP2-F12 # MP2 MP3 MP2-F12
F F F F F F
# CCD CCSD CCSD(T) # CCD CCSD CCSD(T)

7
src/QuAcK/MOM.f90
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@ -19,6 +19,7 @@ subroutine MOM(maxSCF,thresh,max_diis,nBas,nO,S,T,V,Hc,ERI,X,ENuc,ERHF,c,e,P)
integer :: iBas,jBas integer :: iBas,jBas
integer :: nSCF,nBasSq,n_diis integer :: nSCF,nBasSq,n_diis
double precision :: ET,EV,EJ,EK,Conv,Gap double precision :: ET,EV,EJ,EK,Conv,Gap
double precision :: rcond
double precision,external :: trace_matrix double precision,external :: trace_matrix
double precision,allocatable :: error(:,:),error_diis(:,:),F_diis(:,:) double precision,allocatable :: error(:,:),error_diis(:,:),F_diis(:,:)
double precision,allocatable :: J(:,:),K(:,:),cp(:,:),F(:,:),Fp(:,:) double precision,allocatable :: J(:,:),K(:,:),cp(:,:),F(:,:),Fp(:,:)
@ -111,7 +112,11 @@ subroutine MOM(maxSCF,thresh,max_diis,nBas,nO,S,T,V,Hc,ERI,X,ENuc,ERHF,c,e,P)
! DIIS extrapolation ! DIIS extrapolation
n_diis = min(n_diis+1,max_diis) n_diis = min(n_diis+1,max_diis)
call DIIS_extrapolation(nBasSq,nBasSq,n_diis,error_diis,F_diis,error,F) call DIIS_extrapolation(rcond,nBasSq,nBasSq,n_diis,error_diis,F_diis,error,F)
! Reset DIIS if required
if(abs(rcond) < 1d-15) n_diis = 0
! Diagonalize Fock matrix ! Diagonalize Fock matrix

2
src/QuAcK/RHF.f90
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@ -34,8 +34,6 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,nBas,nO,S,T,V,Hc,ERI,X,ENuc,ERH
double precision,allocatable :: Fp(:,:) double precision,allocatable :: Fp(:,:)
double precision,allocatable :: ON(:) double precision,allocatable :: ON(:)
integer :: i
! Output variables ! Output variables
double precision,intent(out) :: ERHF double precision,intent(out) :: ERHF