Small improvement of the DIIS mixing.

parent 9770c06a
Pipeline #147177080 passed with stage
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......@@ -266,7 +266,7 @@ contains
!%Section SCF::Mixing
!%Description
!% When this variable is set to a value different than 1 (the
!% defaul) a combined mixing scheme will be used, with MixInterval
!% default) a combined mixing scheme will be used, with MixInterval
!% - 1 steps of linear mixing followed by 1 step of the selected
!% mixing. For the moment this variable only works with DIIS mixing.
!%End
......
......@@ -358,7 +358,7 @@ subroutine X(mixing_diis)(this, vin, vout, vnew, iter)
SAFE_ALLOCATE(rhs(1:size + 1))
do ii = 1, size
do jj = 1, size
do jj = ii, size
aa(ii, jj) = CNST(0.0)
do kk = 1, d2
......@@ -367,7 +367,7 @@ subroutine X(mixing_diis)(this, vin, vout, vnew, iter)
this%mixfield%X(df)(:, kk, ll, ii), reduce = .false.)
end do
end do
aa(jj, ii) = R_CONJ(aa(ii, jj))
end do
end do
if(this%der%mesh%parallel_in_domains) call comm_allreduce(this%der%mesh%mpi_grp%comm, aa)
......
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