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Fix OpenMP in qs_moment_kpoints

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Ole Schütt 2026-02-07 11:53:02 +01:00 • committed by Ole Schütt
parent 7a8bbbd46a
commit 76a1fba2f3
2 changed files with 2 additions and 8 deletions
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4
src/qs_moments.F
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@ -3722,9 +3722,9 @@ CONTAINS
ALLOCATE (dipole_to_store(nspin, num_copy, 3, nao, nao), source=z_zero)
ALLOCATE (bc_to_store(nspin, num_copy, 3, nao), source=0.0_dp)
!$OMP PARALLEL PRIVATE(ikp, S_k, H_k, eigenvals, C_k, &
!$OMP PARALLEL DEFAULT(NONE) PRIVATE(ispin, ikp, S_k, H_k, eigenvals, C_k, &
!$OMP dS_dk_i, dH_dk_i, D_k, dip, bc, C_dS_C, C_dH_C, CDC, tmp_max, phase) &
!$OMP SHARED(num_pe, mepos, dipole_to_store, bc_to_store, nmo, nao, ispin, &
!$OMP SHARED(num_pe, mepos, dipole_to_store, bc_to_store, nmo, nao, nspin, &
!$OMP nkp, xkp, S_rs, H_rs, D_rs, index_to_cell_all, hmat)
ALLOCATE (dS_dk_i(nao, nao), C_dS_C(nao, nao), dH_dk_i(nao, nao), C_dH_C(nao, nao), source=z_zero)
ALLOCATE (CDC(nao, nao), dip(3, nao, nao), S_k(nao, nao), H_k(nao, nao), source=z_zero)

6
tools/conventions/conventions.supp
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@ -256,12 +256,6 @@ topology_pdb.F: Found READ with unchecked STAT in "read_coordinate_pdb" https://
trexio.F: Found STOP statement in procedure "trexio_assert" https://cp2k.org/conv#c205
trexio.F: Found WRITE statement with hardcoded unit in "trexio_assert" https://cp2k.org/conv#c012
trexio_utils.F: Module "trexio" USEd without ONLY clause or not PRIVATE https://cp2k.org/conv#c002
xc.F: Found CLOSE statement in procedure "xc_vxc_pw_create_debug" https://cp2k.org/conv#c204
xc.F: Found CLOSE statement in procedure "xc_vxc_pw_create_test_lsd" https://cp2k.org/conv#c204
xc.F: Found OPEN statement in procedure "xc_vxc_pw_create_debug" https://cp2k.org/conv#c203
xc.F: Found OPEN statement in procedure "xc_vxc_pw_create_test_lsd" https://cp2k.org/conv#c203
xc.F: Found WRITE statement with hardcoded unit in "xc_vxc_pw_create_debug" https://cp2k.org/conv#c012
xc.F: Found WRITE statement with hardcoded unit in "xc_vxc_pw_create_test_lsd" https://cp2k.org/conv#c012
xyz2dcd.F: Found CLOSE statement in procedure "xyz2dcd" https://cp2k.org/conv#c204
xyz2dcd.F: Found OPEN statement in procedure "xyz2dcd" https://cp2k.org/conv#c203
xyz2dcd.F: Found STOP statement in procedure "abort_program" https://cp2k.org/conv#c205