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Merge branch 'good-dev-tc' of github.com:QuantumPackage/qp2 into good-dev-tc

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This commit is contained in:
Anthony Scemama 2022-11-23 12:14:55 +01:00
commit f2f82d3f0a
2 changed files with 10 additions and 8 deletions
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16
src/non_hermit_dav/biorthog.irp.f
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@ -314,7 +314,7 @@ subroutine non_hrmt_bieig(n, A, leigvec, reigvec, n_real_eigv, eigval)
! write(*, '(1000(F16.10,X))') VL(:,i) ! write(*, '(1000(F16.10,X))') VL(:,i)
!enddo !enddo
thr_diag = 1d-07 thr_diag = 1d-06
thr_norm = 1d+10 thr_norm = 1d+10
call check_EIGVEC(n, n, A, WR, VL, VR, thr_diag, thr_norm, .false.) call check_EIGVEC(n, n, A, WR, VL, VR, thr_diag, thr_norm, .false.)
@ -335,19 +335,21 @@ subroutine non_hrmt_bieig(n, A, leigvec, reigvec, n_real_eigv, eigval)
else else
print*, 'Found an imaginary component to eigenvalue on i = ', i print*, 'Found an imaginary component to eigenvalue on i = ', i
print*, 'Re(i) + Im(i)', WR(i), WI(i) print*, 'Re(i) + Im(i)', WR(i), WI(i)
stop
endif endif
enddo enddo
if(n_good.ne.n)then
print*,'there are some imaginary eigenvalues '
thr_diag = 1d-03
n_good = n
endif
allocate(list_good(n_good), iorder(n_good)) allocate(list_good(n_good), iorder(n_good))
n_good = 0 n_good = 0
do i = 1, n do i = 1, n
if( dabs(WI(i)).lt.thr ) then n_good += 1
n_good += 1 list_good(n_good) = i
list_good(n_good) = i eigval(n_good) = WR(i)
eigval(n_good) = WR(i)
endif
enddo enddo
deallocate( WR, WI ) deallocate( WR, WI )

2
src/tc_keywords/EZFIO.cfg
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@ -92,7 +92,7 @@ default: 1.e-10
type: Strictly_positive_int type: Strictly_positive_int
doc: Maximum number of SCF iterations doc: Maximum number of SCF iterations
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: 500 default: 100
[selection_tc] [selection_tc]
type: integer type: integer