进行激发态计算的时候,如果在out文件中出现类似于如下内容,也即包含Eigenvalues of small (approximate) problem和collapse basis:
Eigenvalues of small (approximate) problem i, eigenvalue(i) in dvdson 1 0.7624127090E-01 i, eigenvalue(i) in dvdson 2 0.8376327292E-01 i, eigenvalue(i) in dvdson 3 0.8784522990E-01 i, eigenvalue(i) in dvdson 4 0.8985226078E-01 i, eigenvalue(i) in dvdson 5 0.9540845725E-01 i, eigenvalue(i) in dvdson 6 0.1022070119E+00 i, eigenvalue(i) in dvdson 7 0.1068307094E+00 i, eigenvalue(i) in dvdson 8 0.1220086580E+00 i, eigenvalue(i) in dvdson 9 0.1277426869E+00 i, eigenvalue(i) in dvdson 10 0.1306806084E+00 i, eigenvalue(i) in dvdson 11 0.1315191803E+00 i, eigenvalue(i) in dvdson 12 0.1530012023E+00 i, eigenvalue(i) in dvdson 13 0.1827816276E+00 Eigenvalues of small (approximate) problem i, eigenvalue(i) in dvdson 1 0.7286242963E-01 i, eigenvalue(i) in dvdson 2 0.7806815771E-01 i, eigenvalue(i) in dvdson 3 0.8046049042E-01 i, eigenvalue(i) in dvdson 4 0.8531002365E-01 i, eigenvalue(i) in dvdson 5 0.9149402861E-01 i, eigenvalue(i) in dvdson 6 0.9367215793E-01 i, eigenvalue(i) in dvdson 7 0.9928620685E-01 i, eigenvalue(i) in dvdson 8 0.1178362202E+00 i, eigenvalue(i) in dvdson 9 0.1199053582E+00 i, eigenvalue(i) in dvdson 10 0.1261101572E+00 i, eigenvalue(i) in dvdson 11 0.1272025749E+00 i, eigenvalue(i) in dvdson 12 0.1384475393E+00 i, eigenvalue(i) in dvdson 13 0.1476866423E+00 Eigenvalues of small (approximate) problem i, eigenvalue(i) in dvdson 1 0.7270172767E-01 i, eigenvalue(i) in dvdson 2 0.7782855341E-01 i, eigenvalue(i) in dvdson 3 0.8034193605E-01 i, eigenvalue(i) in dvdson 4 0.8507022558E-01 i, eigenvalue(i) in dvdson 5 0.9124253426E-01 i, eigenvalue(i) in dvdson 6 0.9338475191E-01 i, eigenvalue(i) in dvdson 7 0.9845584262E-01 i, eigenvalue(i) in dvdson 8 0.1175230629E+00 i, eigenvalue(i) in dvdson 9 0.1197502954E+00 i, eigenvalue(i) in dvdson 10 0.1258625414E+00 i, eigenvalue(i) in dvdson 11 0.1268399755E+00 i, eigenvalue(i) in dvdson 12 0.1358690875E+00 i, eigenvalue(i) in dvdson 13 0.1382446369E+00 Eigenvalues of small (approximate) problem i, eigenvalue(i) in dvdson 1 0.7268363637E-01 i, eigenvalue(i) in dvdson 2 0.7781653351E-01 i, eigenvalue(i) in dvdson 3 0.8032753659E-01 i, eigenvalue(i) in dvdson 4 0.8505476878E-01 i, eigenvalue(i) in dvdson 5 0.9122845004E-01 i, eigenvalue(i) in dvdson 6 0.9335814675E-01 i, eigenvalue(i) in dvdson 7 0.9842416361E-01 i, eigenvalue(i) in dvdson 8 0.1174831205E+00 i, eigenvalue(i) in dvdson 9 0.1197282796E+00 i, eigenvalue(i) in dvdson 10 0.1258364694E+00 i, eigenvalue(i) in dvdson 11 0.1268096229E+00 i, eigenvalue(i) in dvdson 12 0.1356435594E+00 i, eigenvalue(i) in dvdson 13 0.1378224142E+00 Eigenvalues of small (approximate) problem i, eigenvalue(i) in dvdson 1 0.7268360895E-01 i, eigenvalue(i) in dvdson 2 0.7781652026E-01 i, eigenvalue(i) in dvdson 3 0.8032753627E-01 i, eigenvalue(i) in dvdson 4 0.8505475537E-01 i, eigenvalue(i) in dvdson 5 0.9122844308E-01 i, eigenvalue(i) in dvdson 6 0.9335813711E-01 i, eigenvalue(i) in dvdson 7 0.9842413102E-01 i, eigenvalue(i) in dvdson 8 0.1174831084E+00 i, eigenvalue(i) in dvdson 9 0.1197282733E+00 i, eigenvalue(i) in dvdson 10 0.1258363207E+00 i, eigenvalue(i) in dvdson 11 0.1268095813E+00 i, eigenvalue(i) in dvdson 12 0.1356432854E+00 i, eigenvalue(i) in dvdson 13 0.1378021798E+00 collapse basis 92 26 Eigenvalues of small (approximate) problem i, eigenvalue(i) in dvdson 1 0.7268358483E-01 i, eigenvalue(i) in dvdson 2 0.7781651036E-01 i, eigenvalue(i) in dvdson 3 0.8032752363E-01 i, eigenvalue(i) in dvdson 4 0.8505474459E-01 i, eigenvalue(i) in dvdson 5 0.9122842309E-01 i, eigenvalue(i) in dvdson 6 0.9335811183E-01 i, eigenvalue(i) in dvdson 7 0.9842409455E-01 i, eigenvalue(i) in dvdson 8 0.1174830276E+00 i, eigenvalue(i) in dvdson 9 0.1197282514E+00 i, eigenvalue(i) in dvdson 10 0.1258362743E+00 i, eigenvalue(i) in dvdson 11 0.1268095198E+00 i, eigenvalue(i) in dvdson 12 0.1356427235E+00 i, eigenvalue(i) in dvdson 13 0.1378013921E+00
上述内容表示计算过程中,对角化Davidson矩阵的时候,出现了线性相关,因此程序自动去掉一些基函数,避免线性相关,最后能够求解出来。
一般而言,只要计算出来了,没有提示结果可能不可靠,那么计算结果一般都是可用的。