From ce58667492ac332c28a6d20aa21a5b638170a36b Mon Sep 17 00:00:00 2001 From: Frederick Stein Date: Mon, 12 Aug 2024 23:25:58 +0200 Subject: [PATCH] Fix compilation of PEXSI if in use --- src/dm_ls_scf_types.F | 4 ++++ src/pexsi_types.F | 4 ++++ 2 files changed, 8 insertions(+) diff --git a/src/dm_ls_scf_types.F b/src/dm_ls_scf_types.F index 80d8367e11..c74dc87d85 100644 --- a/src/dm_ls_scf_types.F +++ b/src/dm_ls_scf_types.F @@ -158,7 +158,11 @@ MODULE dm_ls_scf_types LOGICAL :: calculate_forces = .FALSE. +#if defined(__LIBPEXSI) + TYPE(lib_pexsi_env) :: pexsi +#else TYPE(lib_pexsi_env) :: pexsi = lib_pexsi_env() +#endif TYPE(mp_para_env_type), POINTER :: para_env => NULL() LOGICAL :: do_pao = .FALSE. diff --git a/src/pexsi_types.F b/src/pexsi_types.F index 59cb759fb3..4918ca1788 100644 --- a/src/pexsi_types.F +++ b/src/pexsi_types.F @@ -90,7 +90,11 @@ MODULE pexsi_types TYPE(dbcsr_csr_type) :: csr_mat_p = dbcsr_csr_type(), csr_mat_ks = dbcsr_csr_type(), & csr_mat_s = dbcsr_csr_type(), csr_mat_E = dbcsr_csr_type(), & csr_mat_F = dbcsr_csr_type() +#if defined(__LIBPEXSI) TYPE(cp_pexsi_options) :: options +#else + TYPE(cp_pexsi_options) :: options = cp_pexsi_options() +#endif REAL(KIND=dp), DIMENSION(:), POINTER :: kTS => NULL() TYPE(dbcsr_p_type), DIMENSION(:), & POINTER :: matrix_w => NULL()