TREX/trexio
1
0
Fork 0
mirror of https://github.com/TREX-CoE/trexio.git synced 2024-11-03 20:54:07 +01:00
Code Issues Projects Releases Wiki Activity

Merge pull request #122 from TREX-CoE/fix_gfortran

Browse Source 
Fix gfortran
This commit is contained in:
Anthony Scemama 2023-06-02 14:00:12 +02:00 committed by GitHub
commit 9d061c6999
No known key found for this signature in database
GPG Key ID: 4AEE18F83AFDEB23
1 changed files with 3 additions and 3 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

6
tests/test_f.f90
View File

@ -69,8 +69,8 @@ subroutine test_write(file_name, back_end)
double precision :: charge(12) double precision :: charge(12)
double precision :: coord(3,12) double precision :: coord(3,12)
character(len=:), allocatable :: sym_str character(len=32), allocatable :: sym_str
character(len=:), allocatable :: label(:) character(len=8), allocatable :: label(:)
double precision, allocatable :: energy(:) double precision, allocatable :: energy(:)
integer , allocatable :: spin(:) integer , allocatable :: spin(:)
@ -131,7 +131,7 @@ subroutine test_write(file_name, back_end)
basis_shell_num = 24 basis_shell_num = 24
basis_nucleus_index = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 /) basis_nucleus_index = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 /)
allocate(character(len=8) :: label(12)) allocate(label(12))
label(1) = 'C' label(1) = 'C'
label(2) = 'Na' label(2) = 'Na'
label(3) = 'C' label(3) = 'C'