Commit bca26a59 authored by Matthias Redies's avatar Matthias Redies

introduce EIBZ type

parent bc733001
This diff is collapsed.
......@@ -152,7 +152,7 @@ CONTAINS
exch_vv = 0
DO jq = 1,fi%kpts%nkpt_EIBZ(ik)
DO jq = 1,fi%kpts%EIBZ(ik)%nkpt
iq = pointer_EIBZ(jq)
iq_p = fi%kpts%bkp(iq)
......
......@@ -181,7 +181,7 @@ CONTAINS
neqvkpt(1) = 1
IF(ALLOCATED(pointer_EIBZ)) DEALLOCATE(pointer_EIBZ)
allocate(pointer_EIBZ(fi%kpts%nkpt_EIBZ(nk)), source=0)
allocate(pointer_EIBZ(fi%kpts%EIBZ(nk)%nkpt), source=0)
ic = 0
DO ikpt = 1, fi%kpts%nkptf
IF(parent(ikpt) == ikpt) THEN
......@@ -190,14 +190,14 @@ CONTAINS
END IF
END DO
WRITE(oUnit, '(A,i5)') ' Number of k-points in the EIBZ', fi%kpts%nkpt_EIBZ(nk)
WRITE(oUnit, '(A,i5)') ' Number of k-points in the EIBZ', fi%kpts%EIBZ(nk)%nkpt
call timestop("calc EIBZ")
! determine the factor n_q, that means the number of symmetrie operations of the little group of bk(:,nk)
! which keep q (in EIBZ) invariant
call timestart("calc n_q")
IF(ALLOCATED(n_q)) DEALLOCATE(n_q)
allocate(n_q(fi%kpts%nkpt_EIBZ(nk)), source=0)
allocate(n_q(fi%kpts%EIBZ(nk)%nkpt), source=0)
ic = 0
n_q = 0
......@@ -218,7 +218,7 @@ CONTAINS
END DO
END IF
END DO
IF(ic /= fi%kpts%nkpt_EIBZ(nk)) call judft_error('symm: failure EIBZ')
IF(ic /= fi%kpts%EIBZ(nk)%nkpt) call judft_error('symm: failure EIBZ')
call timestop("calc n_q")
! calculate degeneracy:
......
......@@ -49,7 +49,7 @@ contains
integer :: nkpt_eibz
k_pack%nk = nk
allocate(k_pack%q_packs(fi%kpts%nkpt_EIBZ(nk)))
allocate(k_pack%q_packs(fi%kpts%EIBZ(nk)%nkpt))
end subroutine
subroutine t_work_package_print(work_pack)
......
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