comp-chem/cp2k
1
0
Fork 0
mirror of https://github.com/cp2k/cp2k.git synced 2026-07-28 06:05:29 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions

Fix rare matrix distribution bug

Browse source
This commit is contained in:
andsinya 2025-11-28 13:46:45 +01:00 • committed by GitHub
parent 00144abe61
commit 286dc69ff7
No known key found for this signature in database
GPG key ID: B5690EEEBB952194
3 changed files with 13 additions and 9 deletions
Download patch file Download diff file Expand all files Collapse all files

3
src/qs_tddfpt2_methods.F
View file

@ -1621,7 +1621,8 @@ CONTAINS
CALL get_qs_env(qs_env, blacs_env=blacs_env)
CALL cp_fm_get_info(gs_mos(ispin)%mos_occ, nrow_global=nao)
nmo = gs_mos(ispin)%nmo_active
CALL cp_fm_struct_create(fm_struct, nrow_global=nao, ncol_global=nmo, context=blacs_env)
CALL cp_fm_struct_create(fm_struct, template_fmstruct=gs_mos(ispin)%mos_occ%matrix_struct, &
ncol_global=nmo, context=blacs_env)
NULLIFY (gs_mos(ispin)%mos_active)
ALLOCATE (gs_mos(ispin)%mos_active)
CALL cp_fm_create(gs_mos(ispin)%mos_active, fm_struct)

12
src/qs_tddfpt2_types.F
View file

@ -305,7 +305,7 @@ CONTAINS
ALLOCATE (work_matrices%fm_pool_ao_mo_active(nspins))
DO ispin = 1, nspins
NULLIFY (work_matrices%fm_pool_ao_mo_active(ispin)%pool)
CALL cp_fm_struct_create(fm_struct, nrow_global=nao, ncol_global=nactive(ispin), context=blacs_env)
CALL cp_fm_struct_create(fm_struct, template_fmstruct=gs_mos(ispin)%mos_active%matrix_struct, context=blacs_env)
CALL fm_pool_create(work_matrices%fm_pool_ao_mo_active(ispin)%pool, fm_struct)
CALL cp_fm_struct_release(fm_struct)
END DO
@ -319,7 +319,7 @@ CONTAINS
ALLOCATE (work_matrices%S_C0(nspins))
DO ispin = 1, nspins
CALL cp_fm_struct_create(fm_struct, nrow_global=nao, ncol_global=nmo_occ(ispin), context=blacs_env)
CALL cp_fm_struct_create(fm_struct, template_fmstruct=gs_mos(ispin)%mos_occ%matrix_struct, context=blacs_env)
CALL cp_fm_create(work_matrices%S_C0(ispin), fm_struct)
CALL cp_dbcsr_sm_fm_multiply(matrix_s(1)%matrix, gs_mos(ispin)%mos_occ, work_matrices%S_C0(ispin), &
ncol=nmo_occ(ispin), alpha=1.0_dp, beta=0.0_dp)
@ -330,8 +330,8 @@ CONTAINS
IF (sub_env%is_split) THEN
DO ispin = 1, evecs_dim
CALL cp_fm_struct_create(fm_struct_evects(ispin)%struct, nrow_global=nao, &
ncol_global=nactive(ispin), context=sub_env%blacs_env)
CALL cp_fm_struct_create(fm_struct_evects(ispin)%struct, template_fmstruct=gs_mos(ispin)%mos_active%matrix_struct, &
context=sub_env%blacs_env)
END DO
ALLOCATE (work_matrices%evects_sub(evecs_dim, nstates), work_matrices%Aop_evects_sub(evecs_dim, nstates))
@ -534,8 +534,8 @@ CONTAINS
! matrices needed to do HFX long range calllculations
IF (do_hfxlr) THEN
DO ispin = 1, nspins
CALL cp_fm_struct_create(fm_struct_evects(ispin)%struct, nrow_global=nao, &
ncol_global=nactive(ispin), context=sub_env%blacs_env)
CALL cp_fm_struct_create(fm_struct_evects(ispin)%struct, template_fmstruct=gs_mos(ispin)%mos_active%matrix_struct, &
context=sub_env%blacs_env)
END DO
CALL dbcsr_init_p(work_matrices%shalf)
CALL dbcsr_create(work_matrices%shalf, template=matrix_s(1)%matrix)

7
src/qs_tddfpt2_utils.F
View file

@ -313,8 +313,11 @@ CONTAINS
! ++ allocate storage space for gs_mos
NULLIFY (ao_mo_occ_fm_struct, ao_mo_virt_fm_struct)
CALL cp_fm_struct_create(ao_mo_occ_fm_struct, nrow_global=nao, ncol_global=nmo_occ, context=blacs_env)
CALL cp_fm_struct_create(ao_mo_virt_fm_struct, nrow_global=nao, ncol_global=nmo_virt, context=blacs_env)
! Tiny fix (A.Sinyavskiy)
CALL cp_fm_struct_create(ao_mo_occ_fm_struct, template_fmstruct=mo_set%mo_coeff%matrix_struct, &
ncol_global=nmo_occ, context=blacs_env)
CALL cp_fm_struct_create(ao_mo_virt_fm_struct, template_fmstruct=mo_set%mo_coeff%matrix_struct, &
ncol_global=nmo_virt, context=blacs_env)
NULLIFY (gs_mos%mos_occ, gs_mos%mos_virt, gs_mos%evals_occ_matrix)
ALLOCATE (gs_mos%mos_occ, gs_mos%mos_virt)