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changed DIIS extrapolation

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Loris Burth 2025-04-15 16:18:55 +02:00
parent 7e10d0a01d
commit fcfcec6f43
1 changed files with 0 additions and 2 deletions
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src/utils/complex_DIIS_extrapolation.f90
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@ -47,8 +47,6 @@ subroutine complex_DIIS_extrapolation(rcond,n_err,n_e,n_diis,error,e,error_in,e_
! Solve linear system ! Solve linear system
call complex_linear_solve(n_diis+1,A,b,w,rcond) call complex_linear_solve(n_diis+1,A,b,w,rcond)
! Perform extrapolation only if the system is well-conditioned
e_inout(:) = matmul(w(1:n_diis),transpose(e(:,1:n_diis)))
! Extrapolate ! Extrapolate