/dports/science/qwalk/mainline-1.0.1-300-g1b7e381/src/orbitals/ |
H A D | MO_matrix_einspline.h | 226 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 D | rjhtrans.F | 19 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 D | rjhtest.F | 19 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 D | jantest.F | 20 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 D | uccsdtest.F | 18 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 D | rjhtrans.F | 19 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 D | rjhtest.F | 19 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 D | jantest.F | 20 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 D | uccsdtest.F | 18 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 D | rimp2_he.out | 807 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 D | rimp2_he.out | 807 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 D | oniom1.out | 2691 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 D | oniom1.out | 2691 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 D | cosmo_h2o_bq.out | 1020 nmo= 50 nmo_file= 13
|
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/cosmo_h2o_bq/ |
H A D | cosmo_h2o_bq.out | 1074 nmo= 50nmo_file= 13
|
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/dft_ch3_h2o_revm06/ |
H A D | dft_ch3_h2o_revm06.out | 972 nmo= 34 nmo_file= 29
|
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/dft_ch3_h2o_revm06/ |
H A D | dft_ch3_h2o_revm06.out | 972 nmo= 34 nmo_file= 29
|
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/dft_bsse/ |
H A D | dft_bsse.out | 1046 nmo= 64nmo_file= 82
|
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/dft_bsse/ |
H A D | dft_bsse.out | 1046 nmo= 64nmo_file= 82
|
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/geom_zmatrix/ |
H A D | geom_zmatrix.out | 868 nmo= 57 nmo_file= 38
|
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/geom_zmatrix/ |
H A D | geom_zmatrix.out | 868 nmo= 57 nmo_file= 38
|
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/dft_s12gh/ |
H A D | dft_s12gh.out | 2661 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 D | dft_s12gh.out | 2661 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 D | dft_ne2p_wb97x.out | 2241 nmo= 80 nmo_file= 160
|
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/libxc_ne2p_wb97x/ |
H A D | libxc_ne2p_wb97x.out | 2252 nmo= 80 nmo_file= 160
|