From 219e4046ece0941c566644462ddbee8fb2b94c92 Mon Sep 17 00:00:00 2001 From: "Dr. Mathieu Taillefumier" Date: Mon, 19 Dec 2022 09:52:12 +0100 Subject: [PATCH] Updating SIRIUS to latest version - series of hotfix for sirius including U+V, etc... Signed-off-by: Dr. Mathieu Taillefumier --- src/sirius_interface.F | 8 ++++---- tools/toolchain/scripts/stage8/install_sirius.sh | 4 ++-- 2 files changed, 6 insertions(+), 6 deletions(-) diff --git a/src/sirius_interface.F b/src/sirius_interface.F index 3ce0a6ef15..7562a451db 100644 --- a/src/sirius_interface.F +++ b/src/sirius_interface.F @@ -700,7 +700,7 @@ CONTAINS ALLOCATE (cforces(n2, n1)) cforces = 0.0_C_DOUBLE - CALL sirius_get_forces(gs_handler, 'total', cforces(1, 1)) + CALL sirius_get_forces(gs_handler, 'total', cforces) ! Sirius computes the forces but cp2k use the gradient everywhere ! so a minus sign is needed. ! note also that sirius and cp2k store the forces transpose to each other @@ -712,7 +712,7 @@ CONTAINS IF (calculate_stress_tensor) THEN cstress = 0.0_C_DOUBLE - CALL sirius_get_stress_tensor(gs_handler, 'total', cstress(1, 1)) + CALL sirius_get_stress_tensor(gs_handler, 'total', cstress) stress(1:3, 1:3) = cstress(1:3, 1:3) CALL pwdft_env_set(pwdft_env=pwdft_env, stress=stress) END IF @@ -790,9 +790,9 @@ CONTAINS END DO DO ik = 1, nkpts DO ispn = 1, nspins - CALL sirius_get_band_energies(ks_handler, ik, ispn, slist(1)) + CALL sirius_get_band_energies(ks_handler, ik, ispn, slist) energies(1:nbands, ispn, ik) = slist(1:nbands) - CALL sirius_get_band_occupancies(ks_handler, ik, ispn, slist(1)) + CALL sirius_get_band_occupancies(ks_handler, ik, ispn, slist) occupations(1:nbands, ispn, ik) = slist(1:nbands) END DO END DO diff --git a/tools/toolchain/scripts/stage8/install_sirius.sh b/tools/toolchain/scripts/stage8/install_sirius.sh index 6c4a1ee069..e1ffa9cc5a 100755 --- a/tools/toolchain/scripts/stage8/install_sirius.sh +++ b/tools/toolchain/scripts/stage8/install_sirius.sh @@ -6,8 +6,8 @@ [ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0 SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")/.." && pwd -P)" -sirius_ver="7.3.2" -sirius_sha256="a256508de6b344345c295ad8642dbb260c4753cd87cc3dd192605c33542955d7" +sirius_ver="7.4.0" +sirius_sha256="f9360a695a1e786d8cb9d6702c82dd95144a530c4fa7e8115791c7d1e92b020b" source "${SCRIPT_DIR}"/common_vars.sh source "${SCRIPT_DIR}"/tool_kit.sh