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/dports/science/qwalk/mainline-1.0.1-300-g1b7e381/src/orbitals/
H A DMO_matrix_einspline.h226 int nmo_file; in read() local
227 is >> nmo_file; in read()
228 nmo=nmo_file; in read()
232 kpoint.Resize(nmo_file,ndim); in read()
233 Array2 <doublevar> tmp_kpt(nmo_file,ndim); in read()
234 for(int i=0; i< nmo_file; i++) { in read()
256 for(int i=0; i< nmo_file; i++) { in read()
/dports/science/nwchem-data/nwchem-7.0.2-release/src/develop/
H A Drjhtrans.F19 integer nbf_file, nsets, nmo_file(2)
74 $ scftype, nbf_file, nsets, nmo_file, 2)) call errquit
85 nmo = nmo_file(1)
86 if (nmo_file(1).ne.nmo_file(2)) call errquit('Uh?',0, INPUT_ERR)
H A Drjhtest.F19 integer nbf_file, nsets, nmo_file(2)
53 $ scftype, nbf_file, nsets, nmo_file, 2)) call errquit
61 nmo = nmo_file(1)
62 if (nmo_file(1).ne.nmo_file(2)) call errquit('rjhtest:Uh?',0,
H A Djantest.F20 integer nbf_file, nsets, nmo_file(2) local
53 $ scftype, nbf_file, nsets, nmo_file, 2)) call errquit
60 nmo = nmo_file(1)
2576 integer nbf_file, nsets, nmo_file(2) local
2587 $ scftype, nbf_file, nsets, nmo_file, 2)) call errquit
2595 nmo = nmo_file(1)
H A Duccsdtest.F18 integer nbf_file, nsets, nmo_file(2)
69 $ scftype, nbf_file, nsets, nmo_file, 2)) call errquit
72 nmo = nmo_file(1)
80 if (nmo_file(1).ne.nmo_file(2)) call errquit('Uh?',0, BASIS_ERR)
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/develop/
H A Drjhtrans.F19 integer nbf_file, nsets, nmo_file(2)
74 $ scftype, nbf_file, nsets, nmo_file, 2)) call errquit
85 nmo = nmo_file(1)
86 if (nmo_file(1).ne.nmo_file(2)) call errquit('Uh?',0, INPUT_ERR)
H A Drjhtest.F19 integer nbf_file, nsets, nmo_file(2)
53 $ scftype, nbf_file, nsets, nmo_file, 2)) call errquit
61 nmo = nmo_file(1)
62 if (nmo_file(1).ne.nmo_file(2)) call errquit('rjhtest:Uh?',0,
H A Djantest.F20 integer nbf_file, nsets, nmo_file(2)
53 $ scftype, nbf_file, nsets, nmo_file, 2)) call errquit
60 nmo = nmo_file(1)
2576 integer nbf_file, nsets, nmo_file(2)
2587 $ scftype, nbf_file, nsets, nmo_file, 2)) call errquit
2595 nmo = nmo_file(1)
H A Duccsdtest.F18 integer nbf_file, nsets, nmo_file(2)
69 $ scftype, nbf_file, nsets, nmo_file, 2)) call errquit
72 nmo = nmo_file(1)
80 if (nmo_file(1).ne.nmo_file(2)) call errquit('Uh?',0, BASIS_ERR)
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/rimp2_he/
H A Drimp2_he.out807 nmo= 11 nmo_file= 14
1180 nmo= 14 nmo_file= 11
1541 nmo= 11 nmo_file= 14
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/rimp2_he/
H A Drimp2_he.out807 nmo= 11 nmo_file= 14
1180 nmo= 14 nmo_file= 11
1541 nmo= 11 nmo_file= 14
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/oniom1/
H A Doniom1.out2691 nmo= 86nmo_file= 79
3151 nmo= 50nmo_file= 43
3480 nmo= 50nmo_file= 43
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/oniom1/
H A Doniom1.out2691 nmo= 86nmo_file= 79
3151 nmo= 50nmo_file= 43
3480 nmo= 50nmo_file= 43
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/cosmo_h2o_bq/
H A Dcosmo_h2o_bq.out1020 nmo= 50 nmo_file= 13
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/cosmo_h2o_bq/
H A Dcosmo_h2o_bq.out1074 nmo= 50nmo_file= 13
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/dft_ch3_h2o_revm06/
H A Ddft_ch3_h2o_revm06.out972 nmo= 34 nmo_file= 29
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/dft_ch3_h2o_revm06/
H A Ddft_ch3_h2o_revm06.out972 nmo= 34 nmo_file= 29
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/dft_bsse/
H A Ddft_bsse.out1046 nmo= 64nmo_file= 82
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/dft_bsse/
H A Ddft_bsse.out1046 nmo= 64nmo_file= 82
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/geom_zmatrix/
H A Dgeom_zmatrix.out868 nmo= 57 nmo_file= 38
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/geom_zmatrix/
H A Dgeom_zmatrix.out868 nmo= 57 nmo_file= 38
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/dft_s12gh/
H A Ddft_s12gh.out2661 nmo= 102 nmo_file= 54
4114 nmo= 54 nmo_file= 102
6322 nmo= 102 nmo_file= 54
7779 nmo= 54 nmo_file= 102
8799 nmo= 102 nmo_file= 54
10266 nmo= 54 nmo_file= 102
11286 nmo= 102 nmo_file= 54
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/dft_s12gh/
H A Ddft_s12gh.out2661 nmo= 102 nmo_file= 54
4114 nmo= 54 nmo_file= 102
6322 nmo= 102 nmo_file= 54
7779 nmo= 54 nmo_file= 102
8799 nmo= 102 nmo_file= 54
10266 nmo= 54 nmo_file= 102
11286 nmo= 102 nmo_file= 54
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/dft_ne2p_wb97x/
H A Ddft_ne2p_wb97x.out2241 nmo= 80 nmo_file= 160
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/libxc_ne2p_wb97x/
H A Dlibxc_ne2p_wb97x.out2252 nmo= 80 nmo_file= 160

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