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pre-commit fix
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mikibonacci authored and JeromeCCP9 committed Feb 16, 2024
1 parent 8293cd5 commit 8daef34
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Showing 2 changed files with 23 additions and 23 deletions.
6 changes: 3 additions & 3 deletions src/hamiltonian.F90
Original file line number Diff line number Diff line change
Expand Up @@ -280,10 +280,10 @@ subroutine hamiltonian_get_hr(atom_data, dis_manifold, ham_logical, real_space_h
! local variables
integer :: loop_kpt, i, j, m, irpt, ierr, counter
real(kind=dp) :: rdotk
real(kind=dp), allocatable :: eigval_opt(:,:) !(num_bands, num_kpts)
real(kind=dp), allocatable :: eigval2(:,:) !(num_wann, num_kpts)
real(kind=dp), allocatable :: eigval_opt(:, :) !(num_bands, num_kpts)
real(kind=dp), allocatable :: eigval2(:, :) !(num_wann, num_kpts)
real(kind=dp) :: irvec_tmp(3)
complex(kind=dp), allocatable :: utmp(:,:) !(num_bands, num_wann)
complex(kind=dp), allocatable :: utmp(:, :) !(num_bands, num_wann)
complex(kind=dp) :: fac

allocate (eigval2(num_wann, num_kpts), stat=ierr)
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40 changes: 20 additions & 20 deletions src/sitesym.F90
Original file line number Diff line number Diff line change
Expand Up @@ -579,9 +579,9 @@ subroutine sitesym_dis_extract_symmetry(sitesym, lambda, umat, zmat, ik, n, num_
complex(kind=dp), intent(inout) :: umat(:, :) !(num_bands, num_wann)

! local variables
complex(kind=dp), allocatable :: umatnew(:,:) !(num_bands, num_wann)
complex(kind=dp), allocatable :: ZU(:,:) !(num_bands, num_wann)
complex(kind=dp), allocatable :: deltaU(:,:) !(num_bands, num_wann)
complex(kind=dp), allocatable :: umatnew(:, :) !(num_bands, num_wann)
complex(kind=dp), allocatable :: ZU(:, :) !(num_bands, num_wann)
complex(kind=dp), allocatable :: deltaU(:, :) !(num_bands, num_wann)
complex(kind=dp), allocatable :: carr(:) !(num_bands)
integer :: i, m, INFO, IFAIL(2), IWORK(5*2)
complex(kind=dp) :: HP(3), SP(3), V(2, 2), CWORK(2*2)
Expand All @@ -590,29 +590,29 @@ subroutine sitesym_dis_extract_symmetry(sitesym, lambda, umat, zmat, ik, n, num_
integer, parameter :: niter = 50

allocate (umatnew(num_bands, num_wann), stat=ierr)
if (ierr /= 0) then
call set_error_alloc(error, 'Error in allocating umatnew in sitesym_dis_extract_symmetry', comm)
return
endif
if (ierr /= 0) then
call set_error_alloc(error, 'Error in allocating umatnew in sitesym_dis_extract_symmetry', comm)
return
endif

allocate (ZU(num_bands, num_wann), stat=ierr)
if (ierr /= 0) then
call set_error_alloc(error, 'Error in allocating ZU in sitesym_dis_extract_symmetry', comm)
return
endif
if (ierr /= 0) then
call set_error_alloc(error, 'Error in allocating ZU in sitesym_dis_extract_symmetry', comm)
return
endif

allocate (deltaU(num_bands, num_wann), stat=ierr)
if (ierr /= 0) then
call set_error_alloc(error, 'Error in allocating deltaU in sitesym_dis_extract_symmetry', comm)
return
endif
if (ierr /= 0) then
call set_error_alloc(error, 'Error in allocating deltaU in sitesym_dis_extract_symmetry', comm)
return
endif

allocate (carr(num_bands), stat=ierr)
if (ierr /= 0) then
call set_error_alloc(error, 'Error in allocating carr in sitesym_dis_extract_symmetry', comm)
return
endif
if (ierr /= 0) then
call set_error_alloc(error, 'Error in allocating carr in sitesym_dis_extract_symmetry', comm)
return
endif

do iter = 1, niter
! Z*U
call zgemm('N', 'N', n, num_wann, n, cmplx_1, zmat, num_bands, umat, num_bands, cmplx_0, ZU, &
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