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default values changed for ACE and SCDM

This commit is contained in:
Ivan Carnimeo 2018-02-15 16:47:45 +01:00
parent 0a6de1a573
commit f0195d2f47
3 changed files with 3 additions and 2 deletions
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2
Modules/input_parameters.f90
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@ -441,7 +441,7 @@ MODULE input_parameters
REAL(DP) :: conv_thr_multi = 0.1_DP
REAL(DP) :: ecutfock = -1.d0
! variables used in Lin Lin's ACE and SCDM
REAL(DP) :: localization_thr = 0.0_dp, scdmden=0.10d0, scdmgrd=0.20d0
REAL(DP) :: localization_thr = 0.0_dp, scdmden=1.0d0, scdmgrd=1.0d0
INTEGER :: n_proj = 0
LOGICAL :: scdm=.FALSE.
LOGICAL :: ace=.TRUE.

2
PW/src/exx.f90
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@ -976,6 +976,8 @@ MODULE exx
ENDDO
ENDDO
IF(nbndproj.eq.0) nbndproj = x_nbnd_occ
CALL divide ( inter_egrp_comm, x_nbnd_occ, ibnd_start, ibnd_end )
CALL init_index_over_band(inter_egrp_comm,nbnd,nbnd)

1
PW/src/setup.f90
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@ -401,7 +401,6 @@ SUBROUTINE setup()
! ... set the max number of bands used in iterative diagonalization
!
nbndx = nbnd
IF(nbndproj.eq.0) nbndproj = nbnd
IF ( isolve == 0 ) nbndx = david * nbnd
!
#if defined(__MPI)