comp-chem/cp2k
1
0
Fork 0
mirror of https://github.com/cp2k/cp2k.git synced 2026-07-29 06:35:28 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions

Try to fix #2411

Browse source
This commit is contained in:
Matthias Krack 2022-11-24 13:56:16 +01:00
parent e66a936365
commit 87cd5d34ed
2 changed files with 7 additions and 4 deletions
Download patch file Download diff file Expand all files Collapse all files

3
src/motion/rt_propagation.F
View file

@ -462,9 +462,8 @@ CONTAINS
qs_env%run_rtp = .TRUE.
ALLOCATE (qs_env%rtp)
CALL get_qs_env(qs_env, matrix_s=matrix_s)
CPASSERT(ASSOCIATED(qs_env%admm_env))
CALL rt_prop_create(qs_env%rtp, qs_env%mos, qs_env%mpools, dft_control, matrix_s(1)%matrix, &
rtp_control%linear_scaling, qs_env%admm_env%mos_aux_fit)
rtp_control%linear_scaling)
CASE (use_restart_wfn, use_rt_restart)
CALL qs_energies_init(qs_env, .FALSE.)

8
src/rt_propagation_types.F
View file

@ -145,8 +145,7 @@ CONTAINS
TYPE(dft_control_type), POINTER :: dft_control
TYPE(dbcsr_type), POINTER :: template
LOGICAL, INTENT(IN) :: linear_scaling
TYPE(mo_set_type), DIMENSION(:), INTENT(IN), &
POINTER :: mos_aux
TYPE(mo_set_type), DIMENSION(:), OPTIONAL, POINTER :: mos_aux
INTEGER :: i, j, nao, nrow_block, nspin
TYPE(cp_fm_pool_p_type), DIMENSION(:), POINTER :: ao_mo_fm_pools
@ -197,6 +196,11 @@ CONTAINS
ALLOCATE (rtp%mos%next(2*nspin))
NULLIFY (rtp%mos%admm)
IF (dft_control%do_admm) THEN
IF (PRESENT(mos_aux)) THEN
CPASSERT(ASSOCIATED(mos_aux))
ELSE
CPABORT("The optional argument mos_aux is missing which is required with ADMM")
END IF
ALLOCATE (rtp%mos%admm(2*nspin))
END IF
DO i = 1, nspin