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Updating SIRIUS to latest version

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- series of hotfix for sirius including U+V, etc...

Signed-off-by: Dr. Mathieu Taillefumier <mathieu.taillefumier@free.fr>
This commit is contained in:
Dr. Mathieu Taillefumier 2022-12-19 09:52:12 +01:00 • committed by Matthias Krack
parent 2d9c002cd0
commit 219e4046ec
2 changed files with 6 additions and 6 deletions
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8
src/sirius_interface.F
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@ -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

4
tools/toolchain/scripts/stage8/install_sirius.sh
View file

@ -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