Skip to content

fix(nupdown): only set two_fermi when nupdown is non-zero #7371

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
mohanchen merged 3 commits into from
Jun 17, 2026
+50 −50
Merged

fix(nupdown): only set two_fermi when nupdown is non-zero #7371

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
3 commits
Select commit Hold shift + click to select a range
f49d437
fix(nupdown): only set two_fermi when nupdown is non-zero
dyzheng May 21, 2026
2574883
test(scf_out_mul_nupdw): update reference files for nupdown=0 fix
dyzheng Jun 13, 2026
508e0f9
Merge branch 'develop' into fix/nupdown-zero-two-fermi
mohanchen Jun 14, 2026
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
2 changes: 1 addition & 1 deletion source/source_io/module_parameter/read_input_item_elec_stru.cpp
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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)
Expand Down
92 changes: 46 additions & 46 deletions tests/03_NAO_multik/scf_out_mul_nupdw/mulliken.txt.ref
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -1,69 +1,69 @@
--- 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

------------------
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

6 changes: 3 additions & 3 deletions tests/03_NAO_multik/scf_out_mul_nupdw/result.ref
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -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
Loading