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ch3 double test for mn functionals
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@ -311,6 +311,7 @@ np_small=$(get_limit $np 16)
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./runtests.mpi.unix procs $np dft_scan
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./runtests.mpi.unix procs $np rt_tddft_dimer_charge
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./runtests.mpi.unix procs $np dft_ne_n12
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./runtests.mpi.unix procs $np dft_mfm_ch3
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#
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#libxc
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./dolibxctests.mpi $np
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132
QA/tests/dft_mfm_ch3/dft_mfm_ch3.nw
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132
QA/tests/dft_mfm_ch3/dft_mfm_ch3.nw
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@ -0,0 +1,132 @@
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echo
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start ch3
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#mfm manual results
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#https://comp.chem.umn.edu/mfm/191026MFM_Manual_v5.0.pdf
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geometry nocenter noautosym noautoz
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C 0.000000 0.000000 0.000000
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H 0.000000 1.078000 0.000000
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H 0.933000 -0.539000 0.000000
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H -0.933000 -0.539000 0.000000
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end
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basis "ao basis"
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* library 6-31+G**
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end
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dft
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mult 2
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grid ssf lebedev 95 14 euler
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xc pw6b95
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noprint "final vectors analysis" multipole
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end
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task dft gradient
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dft
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vectors input atomic
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xc pwb6k
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end
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task dft gradient
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dft
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vectors input atomic
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xc sogga
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end
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task dft gradient
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dft
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vectors input atomic
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xc sogga11
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end
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task dft gradient
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dft
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vectors input atomic
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xc sogga11-x
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end
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task dft gradient
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dft
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vectors input atomic
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xc n12
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end
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task dft gradient
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dft
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vectors input atomic
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xc n12-sx
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end
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task dft gradient
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dft
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vectors input atomic
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xc m08-hx
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end
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task dft gradient
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dft
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vectors input atomic
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xc m11
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end
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task dft gradient
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dft
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vectors input atomic
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xc m11-l
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end
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task dft gradient
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dft
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vectors input atomic
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xc mn12-l
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end
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task dft gradient
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dft
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vectors input atomic
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xc mn12-sx
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end
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task dft gradient
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dft
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vectors input atomic
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xc mn15-l
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end
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task dft gradient
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dft
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vectors input atomic
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xc mn15
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end
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task dft gradient
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dft
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vectors input atomic
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xc revm06-l
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end
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task dft gradient
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dft
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vectors input atomic
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xc revm06
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end
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task dft gradient
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dft
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vectors input atomic
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xc revm11
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end
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task dft gradient
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dft
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vectors input atomic
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xc m06-sx
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end
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task dft gradient
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dft
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vectors input atomic
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xc becke97-3
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end
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task dft gradient
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5956
QA/tests/dft_mfm_ch3/dft_mfm_ch3.out
Normal file
5956
QA/tests/dft_mfm_ch3/dft_mfm_ch3.out
Normal file
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