Input 01-casida.05-casida.inp

Commits > Commit 3f59639a2c09960e9ce8b923e2789a20396f5ecf > Run spack_foss-2023a_mpi_opt

Matches

Name Value Reference Precision Difference Status
1st eps-diff E 3.007022120000000e-01 3.007022120000000e-01 1.500000000000000e-08 0.000000000000000e+00 PASS
3rd eps-diff E 3.537278300000000e-01 3.537278300000000e-01 1.770000000000000e-07 0.000000000000000e+00 PASS
1st eps-diff f 6.585744710000000e-22 0.000000000000000e+00 1.000000000000000e-08 6.585744710000000e-22 PASS
7th eps-diff f 3.146403240000000e-23 0.000000000000000e+00 1.000000000000000e-08 3.146403240000000e-23 PASS
1st Petersilka E 3.449669340000000e-01 3.449669340000000e-01 1.720000000000000e-08 0.000000000000000e+00 PASS
2nd Petersilka E 3.449669340000000e-01 3.449669340000000e-01 1.720000000000000e-08 0.000000000000000e+00 PASS
3rd Petersilka E 3.537278290000000e-01 3.537278290000000e-01 1.770000000000000e-08 0.000000000000000e+00 PASS
9th Petersilka E 4.543864810000000e-01 4.543864810000000e-01 2.270000000000000e-08 0.000000000000000e+00 PASS
1st Petersilka f 7.555196050000000e-22 0.000000000000000e+00 1.000000000000000e-08 7.555196050000000e-22 PASS
2nd Petersilka f 7.555283000000000e-22 0.000000000000000e+00 1.000000000000000e-08 7.555283000000000e-22 PASS
7th Petersilka f 4.964723860000000e-02 4.964723860000000e-02 2.480000000000000e-09 0.000000000000000e+00 PASS
9th Petersilka f 4.974459740000000e-02 4.974459740000000e-02 2.490000000000000e-09 0.000000000000000e+00 PASS
1st Casida E 3.421152140000000e-01 3.421152140000000e-01 4.840000000000000e-08 0.000000000000000e+00 PASS
2nd Casida E 3.537278290000000e-01 3.537278290000000e-01 1.770000000000000e-08 0.000000000000000e+00 PASS
3rd Casida E 3.738617100000000e-01 3.738617100000000e-01 1.870000000000000e-07 0.000000000000000e+00 PASS
1st Casida f 6.737985350000000e-22 0.000000000000000e+00 1.000000000000000e-08 6.737985350000000e-22 PASS
3rd Casida f 1.412407150000000e-30 0.000000000000000e+00 1.000000000000000e-08 1.412407150000000e-30 PASS
9th Casida f 4.597322690000000e-02 4.597430150000000e-02 1.580000000000000e-06 -1.074600000004755e-06 PASS
1st TDA E 3.449669340000000e-01 3.449669340000000e-01 1.720000000000000e-08 0.000000000000000e+00 PASS
2nd TDA E 3.537278290000000e-01 3.537278290000000e-01 1.770000000000000e-08 0.000000000000000e+00 PASS
3rd TDA E 3.744347120000000e-01 3.744347120000000e-01 1.870000000000000e-08 0.000000000000000e+00 PASS
1st TDA f 7.716299880000000e-22 0.000000000000000e+00 1.000000000000000e-08 7.716299880000000e-22 PASS
3rd TDA f 1.100146210000000e-30 0.000000000000000e+00 1.000000000000000e-08 1.100146210000000e-30 PASS
9th TDA f 4.588176530000000e-02 4.588286320000000e-02 1.610000000000000e-06 -1.097899999996654e-06 PASS
1st eps-diff force 1 1 -2.484920000000000e-01 -2.484920000000000e-01 1.240000000000000e-05 0.000000000000000e+00 PASS
1st eps-diff force 1 2 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
9th eps-diff force 1 1 -1.545000000000000e-02 -1.545000000000000e-02 7.730000000000000e-05 0.000000000000000e+00 PASS
1st Pet force 1 1 -2.419220000000000e-01 -2.419220000000000e-01 1.210000000000000e-05 0.000000000000000e+00 PASS
1st Pet force 1 2 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
9th Pet force 1 1 -1.665340000000000e-01 -1.665340000000000e-01 8.329999999999999e-15 0.000000000000000e+00 PASS
1st TDA force 1 1 -2.419220000000000e-01 -2.419220000000000e-01 1.210000000000000e-05 0.000000000000000e+00 PASS
1st TDA force 1 2 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
9th TDA force 1 1 -1.664170000000000e-01 -1.664170000000000e-01 8.320000000000000e-06 0.000000000000000e+00 PASS
Compare to other inputs