From e1e5a3eebcd72a939e6a059124214981d34a6d8d Mon Sep 17 00:00:00 2001 From: Matthias Krack Date: Tue, 16 Jan 2024 18:49:29 +0100 Subject: [PATCH] Apply default indentation --- data/forcefield_section/UO2/Meis2.sec | 107 +++++++++++----------- data/forcefield_section/UO2/Meis2_k4.sec | 112 +++++++++++------------ data/forcefield_section/UO2/Morelon.sec | 96 +++++++++---------- 3 files changed, 158 insertions(+), 157 deletions(-) diff --git a/data/forcefield_section/UO2/Meis2.sec b/data/forcefield_section/UO2/Meis2.sec index 921b01143b..d995a1ff77 100644 --- a/data/forcefield_section/UO2/Meis2.sec +++ b/data/forcefield_section/UO2/Meis2.sec @@ -1,53 +1,54 @@ - # https://doi.org/10.1016/j.jnucmat.2005.01.001 - # https://doi.org/10.1557/opl.2012.520 - # https://doi.org/10.1103/PhysRevB.85.184103 - &FORCEFIELD - &SHELL O - CORE_CHARGE +1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.1 - SPRING [eV*angstrom^-2] 70.824 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &SHELL U - CORE_CHARGE -2.84 - SHELL_CHARGE +6.84 - MASS_FRACTION 0.01 - SPRING [eV*angstrom^-2] 171.556 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 20908.03 - B [angstrom^-1] 1/0.129629 - C [eV*angstrom^6] 229.04 - R1 [angstrom] 1.17 - R2 [angstrom] 1.62 - R3 [angstrom] 2.84 - # POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 - # POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 - RCUT [angstrom] 10.4 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 844.41 - B [angstrom^-1] 1/0.425243 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD + # https://doi.org/10.1016/j.jnucmat.2005.01.001 + # https://doi.org/10.1557/opl.2012.520 + # https://doi.org/10.1103/PhysRevB.85.184103 + &FORCEFIELD + ZBL_SCATTERING off + &SHELL O + CORE_CHARGE +1.186267 + SHELL_CHARGE -3.186267 + MASS_FRACTION 0.1 + SPRING [eV*Angstrom^-2] 70.824 + MAX_DISTANCE [Angstrom] 0.5 + &END SHELL + &SHELL U + CORE_CHARGE -2.84 + SHELL_CHARGE +6.84 + MASS_FRACTION 0.01 + SPRING [eV*Angstrom^-2] 171.556 + MAX_DISTANCE [Angstrom] 0.5 + &END SHELL + &NONBONDED + &BUCK4RANGES + ATOMS O O + A [eV] 20908.03 + B [Angstrom^-1] 1/0.129629 + C [eV*Angstrom^6] 229.04 + R1 [Angstrom] 1.17 + R2 [Angstrom] 1.62 + R3 [Angstrom] 2.84 + # POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 + # POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 + RCUT [Angstrom] 10.4 + &END BUCK4RANGES + &WILLIAMS + ATOMS O U + A [eV] 844.41 + B [Angstrom^-1] 1/0.425243 + C [eV*Angstrom^6] 0.0 + RCUT [Angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + ATOMS U U + A [eV] 0.0 + B [Angstrom^-1] 0.0 + C [eV*Angstrom^6] 0.0 + RCUT [Angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [Angstrom] 0.1 + &END SPLINE + &END FORCEFIELD diff --git a/data/forcefield_section/UO2/Meis2_k4.sec b/data/forcefield_section/UO2/Meis2_k4.sec index 629d73d012..131174ea78 100644 --- a/data/forcefield_section/UO2/Meis2_k4.sec +++ b/data/forcefield_section/UO2/Meis2_k4.sec @@ -1,56 +1,56 @@ - # https://doi.org/10.1016/j.jnucmat.2005.01.001 - # https://doi.org/10.1557/opl.2012.520 - # https://doi.org/10.1103/PhysRevB.85.184103 - &FORCEFIELD - ZBL_SCATTERING off - &SHELL O - CORE_CHARGE +1.186267 - SHELL_CHARGE -3.186267 - MASS_FRACTION 0.1 - K2_SPRING [eV*angstrom^-2] 70.824 - K4_SPRING [eV*angstrom^-4] 849.888 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &SHELL U - CORE_CHARGE -2.84 - SHELL_CHARGE +6.84 - MASS_FRACTION 0.01 - K2_SPRING [eV*angstrom^-2] 171.556 - K4_SPRING [eV*angstrom^-4] 2058.672 - MAX_DISTANCE [angstrom] 0.5 - &END SHELL - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 20908.03 - B [angstrom^-1] 1/0.129629 - C [eV*angstrom^6] 229.04 - R1 [angstrom] 1.17 - R2 [angstrom] 1.62 - R3 [angstrom] 2.84 - # POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 - # POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 - RCUT [angstrom] 10.4 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 844.41 - B [angstrom^-1] 1/0.425243 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD + # https://doi.org/10.1016/j.jnucmat.2005.01.001 + # https://doi.org/10.1557/opl.2012.520 + # https://doi.org/10.1103/PhysRevB.85.184103 + &FORCEFIELD + ZBL_SCATTERING off + &SHELL O + CORE_CHARGE +1.186267 + SHELL_CHARGE -3.186267 + MASS_FRACTION 0.1 + K2_SPRING [eV*Angstrom^-2] 70.824 + K4_SPRING [eV*Angstrom^-4] 849.888 + MAX_DISTANCE [Angstrom] 0.5 + &END SHELL + &SHELL U + CORE_CHARGE -2.84 + SHELL_CHARGE +6.84 + MASS_FRACTION 0.01 + K2_SPRING [eV*Angstrom^-2] 171.556 + K4_SPRING [eV*Angstrom^-4] 2058.672 + MAX_DISTANCE [Angstrom] 0.5 + &END SHELL + &NONBONDED + &BUCK4RANGES + ATOMS O O + A [eV] 20908.03 + B [Angstrom^-1] 1/0.129629 + C [eV*Angstrom^6] 229.04 + R1 [Angstrom] 1.17 + R2 [Angstrom] 1.62 + R3 [Angstrom] 2.84 + # POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 + # POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 + RCUT [Angstrom] 10.4 + &END BUCK4RANGES + &WILLIAMS + ATOMS O U + A [eV] 844.41 + B [Angstrom^-1] 1/0.425243 + C [eV*Angstrom^6] 0.0 + RCUT [Angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + ATOMS U U + A [eV] 0.0 + B [Angstrom^-1] 0.0 + C [eV*Angstrom^6] 0.0 + RCUT [Angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [Angstrom] 0.1 + &END SPLINE + &END FORCEFIELD diff --git a/data/forcefield_section/UO2/Morelon.sec b/data/forcefield_section/UO2/Morelon.sec index 5a39cf13ae..3871201389 100644 --- a/data/forcefield_section/UO2/Morelon.sec +++ b/data/forcefield_section/UO2/Morelon.sec @@ -1,48 +1,48 @@ - # https://doi.org/10.1080/1478643031000091454 - # https://doi.org/10.1557/opl.2012.520 - # https://doi.org/10.1103/PhysRevB.85.184103 - &FORCEFIELD - ZBL_SCATTERING off - &CHARGE - ATOM U - CHARGE +3.227252 - &END CHARGE - &CHARGE - ATOM O - CHARGE -1.613626 - &END CHARGE - &NONBONDED - &BUCK4RANGES - ATOMS O O - A [eV] 11272.6 - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 [angstrom] 1.2 - R2 [angstrom] 2.1 - R3 [angstrom] 2.6 - # POLY1 [eV] 479.955320080974 -726.31182326300658189600 437.46708714153984869883 -130.69424768757823118006 19.32441467525360647073 -1.13054550680921504060 - # POLY2 [eV] 42.891690970163 -29.36749918557121222274 6.46231710894909716023 -0.46402483936962076198 - RCUT [angstrom] 10.4 - &END BUCK4RANGES - &WILLIAMS - ATOMS O U - A [eV] 566.498 - B [angstrom^-1] 1/0.42056 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - ATOMS U U - A [eV] 0.0 - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD + # https://doi.org/10.1080/1478643031000091454 + # https://doi.org/10.1557/opl.2012.520 + # https://doi.org/10.1103/PhysRevB.85.184103 + &FORCEFIELD + ZBL_SCATTERING off + &CHARGE + ATOM U + CHARGE +3.227252 + &END CHARGE + &CHARGE + ATOM O + CHARGE -1.613626 + &END CHARGE + &NONBONDED + &BUCK4RANGES + ATOMS O O + A [eV] 11272.6 + B [Angstrom^-1] 1/0.1363 + C [eV*Angstrom^6] 134.0 + R1 [Angstrom] 1.2 + R2 [Angstrom] 2.1 + R3 [Angstrom] 2.6 + # POLY1 [eV] 479.955320080974 -726.31182326300658189600 437.46708714153984869883 -130.69424768757823118006 19.32441467525360647073 -1.13054550680921504060 + # POLY2 [eV] 42.891690970163 -29.36749918557121222274 6.46231710894909716023 -0.46402483936962076198 + RCUT [Angstrom] 10.4 + &END BUCK4RANGES + &WILLIAMS + ATOMS O U + A [eV] 566.498 + B [Angstrom^-1] 1/0.42056 + C [eV*Angstrom^6] 0.0 + RCUT [Angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + ATOMS U U + A [eV] 0.0 + B [Angstrom^-1] 0.0 + C [eV*Angstrom^6] 0.0 + RCUT [Angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [Angstrom] 0.1 + &END SPLINE + &END FORCEFIELD