diff --git a/source/source_io/module_parameter/read_input_item_elec_stru.cpp b/source/source_io/module_parameter/read_input_item_elec_stru.cpp index 0e44062ec12..c3cf700f420 100644 --- a/source/source_io/module_parameter/read_input_item_elec_stru.cpp +++ b/source/source_io/module_parameter/read_input_item_elec_stru.cpp @@ -297,7 +297,7 @@ Then the user has to correct the input file and restart the calculation.)"; item.availability = ""; item.read_value = [](const Input_Item& item, Parameter& para) { para.input.nupdown = doublevalue; - para.sys.two_fermi = true; + para.sys.two_fermi = (doublevalue != 0.0); }; item.reset_value = [](const Input_Item&, Parameter& para) { if (para.input.nspin == 1) diff --git a/tests/03_NAO_multik/scf_out_mul_nupdw/mulliken.txt.ref b/tests/03_NAO_multik/scf_out_mul_nupdw/mulliken.txt.ref index 6b62c3db24d..ce73d2cc3ab 100644 --- a/tests/03_NAO_multik/scf_out_mul_nupdw/mulliken.txt.ref +++ b/tests/03_NAO_multik/scf_out_mul_nupdw/mulliken.txt.ref @@ -1,7 +1,7 @@ --- Ionic Step 1 --- Total charge 9 - Total charge of spin1 4.5 - Total charge of spin2 4.5 + Total charge of spin1 5 + Total charge of spin2 4 Decomposed Mulliken population analysis for each atom l and m from Ylm, z stands for zeta orbital @@ -9,61 +9,61 @@ Atom 1 is Si ------------------ zeta spin1 spin2 sum diff - s 1 0.6711 0.6711 1.3422 0.0000 - s 2 0.0029 0.0029 0.0058 -0.0000 - sum mz 0.6740 0.6740 1.3480 0.0000 + s 1 0.6748 0.5438 1.2186 0.1309 + s 2 -0.0024 -0.0158 -0.0182 0.0134 + sum mz 0.6724 0.5281 1.2004 0.1443 - pz 1 0.3982 0.3982 0.7964 -0.0000 - px 1 0.3836 0.3836 0.7673 -0.0000 - py 1 0.3836 0.3836 0.7673 -0.0000 - sum m 1.1655 1.1655 2.3310 -0.0000 - pz 2 0.0542 0.0542 0.1084 -0.0000 - px 2 0.0519 0.0519 0.1037 0.0000 - py 2 0.0519 0.0519 0.1037 0.0000 - sum m 0.1579 0.1579 0.3158 0.0000 - sum mz 1.3234 1.3234 2.6468 -0.0000 + pz 1 0.4954 0.3774 0.8727 0.1180 + px 1 0.4379 0.3722 0.8100 0.0657 + py 1 0.4379 0.3722 0.8100 0.0657 + sum m 1.3711 1.1217 2.4928 0.2494 + pz 2 0.0558 0.0519 0.1076 0.0039 + px 2 0.0517 0.0483 0.1000 0.0034 + py 2 0.0517 0.0483 0.1000 0.0034 + sum m 0.1591 0.1485 0.3076 0.0106 + sum mz 1.5302 1.2702 2.8004 0.2600 - dz^2 1 0.0051 0.0051 0.0102 0.0000 - dxz 1 0.0814 0.0814 0.1629 0.0000 - dyz 1 0.0814 0.0814 0.1629 0.0000 - dx^2-y^2 1 0.0079 0.0079 0.0157 -0.0000 - dxy 1 0.0779 0.0779 0.1557 -0.0000 - sum m 0.2537 0.2537 0.5075 0.0000 - sum mz 0.2537 0.2537 0.5075 0.0000 + dz^2 1 0.0056 0.0052 0.0107 0.0004 + dxz 1 0.0924 0.0623 0.1546 0.0301 + dyz 1 0.0924 0.0623 0.1546 0.0301 + dx^2-y^2 1 0.0078 0.0098 0.0176 -0.0020 + dxy 1 0.0994 0.0633 0.1627 0.0362 + sum m 0.2975 0.2028 0.5003 0.0947 + sum mz 0.2975 0.2028 0.5003 0.0947 - sum lmz 2.2512 2.2512 4.5023 -0.0000 + sum lmz 2.5001 2.0011 4.5011 0.4990 - total charge on atom 1 4.5023 - total magnetism on atom 1 -0.0000 + total charge on atom 1 4.5011 + total magnetism on atom 1 0.4990 ------------------ Atom 2 is Si ------------------ zeta spin1 spin2 sum diff - s 1 0.6704 0.6704 1.3407 0.0000 - s 2 0.0021 0.0021 0.0041 -0.0000 - sum mz 0.6724 0.6724 1.3449 0.0000 + s 1 0.6744 0.5434 1.2178 0.1309 + s 2 -0.0031 -0.0168 -0.0199 0.0137 + sum mz 0.6713 0.5267 1.1979 0.1446 - pz 1 0.3958 0.3958 0.7917 -0.0000 - px 1 0.3828 0.3828 0.7657 -0.0000 - py 1 0.3828 0.3828 0.7657 -0.0000 - sum m 1.1615 1.1615 2.3230 -0.0000 - pz 2 0.0548 0.0548 0.1095 -0.0000 - px 2 0.0527 0.0527 0.1055 0.0000 - py 2 0.0527 0.0527 0.1055 0.0000 - sum m 0.1602 0.1602 0.3205 0.0000 - sum mz 1.3217 1.3217 2.6435 -0.0000 + pz 1 0.4936 0.3753 0.8689 0.1184 + px 1 0.4372 0.3715 0.8088 0.0657 + py 1 0.4372 0.3715 0.8088 0.0657 + sum m 1.3681 1.1184 2.4864 0.2497 + pz 2 0.0568 0.0523 0.1091 0.0045 + px 2 0.0532 0.0492 0.1023 0.0040 + py 2 0.0532 0.0492 0.1023 0.0040 + sum m 0.1631 0.1506 0.3137 0.0125 + sum mz 1.5312 1.2690 2.8002 0.2622 - dz^2 1 0.0051 0.0051 0.0103 0.0000 - dxz 1 0.0817 0.0817 0.1634 0.0000 - dyz 1 0.0817 0.0817 0.1634 0.0000 - dx^2-y^2 1 0.0079 0.0079 0.0158 -0.0000 - dxy 1 0.0783 0.0783 0.1565 -0.0000 - sum m 0.2547 0.2547 0.5093 0.0000 - sum mz 0.2547 0.2547 0.5093 0.0000 + dz^2 1 0.0056 0.0052 0.0108 0.0004 + dxz 1 0.0924 0.0624 0.1548 0.0299 + dyz 1 0.0924 0.0624 0.1548 0.0299 + dx^2-y^2 1 0.0078 0.0098 0.0176 -0.0020 + dxy 1 0.0994 0.0635 0.1628 0.0359 + sum m 0.2975 0.2033 0.5008 0.0942 + sum mz 0.2975 0.2033 0.5008 0.0942 - sum lmz 2.2488 2.2488 4.4977 0.0000 + sum lmz 2.4999 1.9989 4.4989 0.5010 - total charge on atom 2 4.4977 - total magnetism on atom 2 0.0000 + total charge on atom 2 4.4989 + total magnetism on atom 2 0.5010 diff --git a/tests/03_NAO_multik/scf_out_mul_nupdw/result.ref b/tests/03_NAO_multik/scf_out_mul_nupdw/result.ref index db373a65ee5..6d62b9f744b 100644 --- a/tests/03_NAO_multik/scf_out_mul_nupdw/result.ref +++ b/tests/03_NAO_multik/scf_out_mul_nupdw/result.ref @@ -1,7 +1,7 @@ -etotref -193.6447413474452 -etotperatomref -96.8223706737 +etotref -193.9556401395348 +etotperatomref -96.9778200698 Compare_mulliken_pass 0 pointgroupref C_1h spacegroupref C_2h nksibzref 2 -totaltimeref 2.70 +totaltimeref 0.52