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moritzgublermoritzgubler
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better tolerances
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4 files changed

+150
-127
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‎tests/na_psp/na_pp.inp

+4
Original file line numberDiff line numberDiff line change
@@ -9,6 +9,10 @@ $pp_files
99
$end
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}
1111

12+
SCF {
13+
initial_mixing_steps = 1
14+
}
15+
1216
Molecule {
1317
charge = 0
1418
multiplicity = 2

‎tests/na_psp/reference/na_pp.json

+99-77
Original file line numberDiff line numberDiff line change
@@ -179,7 +179,7 @@
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"file_phi_b": "initial_guess/phi_b_scf",
180180
"file_phi_p": "initial_guess/phi_p_scf",
181181
"initial_mixing_step_size": 0.4,
182-
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182+
"initial_mixing_steps": 1,
183183
"localize": false,
184184
"method": "DFT (PBE)",
185185
"prec": 0.001,
@@ -234,7 +234,7 @@
234234
"charge": 0,
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"dipole_moment": {
236236
"dip-1": {
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"r_O": [
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@@ -270,28 +270,28 @@
270270
"multiplicity": 2,
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272272
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@@ -308,17 +308,17 @@
308308
"rsp_calculations": null,
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@@ -328,138 +328,160 @@
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465487
},

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