comp-chem/cp2k
1
0
Fork 0
mirror of https://github.com/cp2k/cp2k.git synced 2026-07-28 22:25:32 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions

initialize pointers and avoid conversion (#3454)

Browse source 
Co-authored-by: JWilhelm <jan.wilhelm@ur.de>
This commit is contained in:
Jan Wilhelm 2024-06-06 20:23:21 +02:00 • committed by GitHub
parent 11a343ac6f
commit bf82eeca4c
No known key found for this signature in database
GPG key ID: B5690EEEBB952194
2 changed files with 3 additions and 3 deletions
Download patch file Download diff file Expand all files Collapse all files

2
src/gw_small_cell_full_kp.F
View file

@ -1009,7 +1009,7 @@ CONTAINS
IF (eigenvalues(i) > eps) THEN
pos_eval = (eigenvalues(i))**(0.5_dp*exponent)
ELSE
pos_eval = z_zero
pos_eval = 0.0_dp
END IF
eigenvectors(:, i) = eigenvectors(:, i)*pos_eval
END DO

4
src/post_scf_bandstructure_types.F
View file

@ -260,8 +260,8 @@ MODULE post_scf_bandstructure_types
INTEGER, DIMENSION(3) :: cell_grid_scf_desymm = -1
INTEGER, DIMENSION(:, :), ALLOCATABLE :: index_to_cell_3c, &
index_to_cell_Delta_R
INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index_3c, &
cell_to_index_Delta_R
INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index_3c => NULL(), &
cell_to_index_Delta_R => NULL()
REAL(KIND=dp) :: heuristic_filter_factor = -1.0_dp
! small_cell_full_kp parallelization