Merge pull request #211 from YaphetS-jx/dev

SPARC-X · Jun 25, 2024 · 3371b44 · 3371b44
2 parents c1c792e + 4362f8c
commit 3371b44
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diff --git a/ChangeLog b/ChangeLog
@@ -3,6 +3,13 @@
 -Name
 -changes
 
+--------------
+June 24, 2024
+Name: Xin Jing
+Changes: (initialization.c, xc/exx/exxInitialization.c)
+1. Fix a bug in minimal rho tolerance when calculating xc term
+2. change estimation of Ecut in exact exchange for auxiliary function method
+
 --------------
 Jan 27, 2023
 Name: Xin Jing

diff --git a/src/initialization.c b/src/initialization.c
@@ -1570,7 +1570,7 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) {
  }
 
  // Value of tol used in xc functional
- pSPARC->xc_rhotol = 1e-10;
+ pSPARC->xc_rhotol = 1e-14;
  pSPARC->xc_magtol = 1e-8;
  pSPARC->xc_sigmatol = 1e-10;
 
@@ -3391,7 +3391,7 @@ void write_output_init(SPARC_OBJ *pSPARC) {
  }
 
  fprintf(output_fp,"***************************************************************************\n");
- fprintf(output_fp,"* SPARC (version Jan 27, 2023) *\n");
+ fprintf(output_fp,"* SPARC (version June 24, 2024) *\n");
  fprintf(output_fp,"* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech *\n");
  fprintf(output_fp,"* Distributed under GNU General Public License 3 (GPL) *\n");
  fprintf(output_fp,"* Start time: %s *\n",c_time_str);

diff --git a/src/xc/exx/exactExchangeInitialization.c b/src/xc/exx/exactExchangeInitialization.c
@@ -538,9 +538,8 @@ double ecut_estimate(double hx, double hy, double hz)
  dz2_inv = 1.0/(hz * hz);
  h_eff = sqrt(3.0 / (dx2_inv + dy2_inv + dz2_inv));
 
- ecut = (M_PI/h_eff) * (M_PI/h_eff) / 2; // Ecut rho
- ecut = ecut / 4.0; // Ecut wfc
- ecut = ecut * 0.9; // by experience
+ // curve fitting of Ecut2h function
+ ecut = exp(-2*log(h_eff)+0.848379709041268);
  return ecut;
 }
 

diff --git a/tests/Al16Si16_NPTNH_restart/high_accuracy/Al16Si16_NPTNH_restart.refaimd b/tests/Al16Si16_NPTNH_restart/high_accuracy/Al16Si16_NPTNH_restart.refaimd
@@ -28,7 +28,8 @@
 
 
 :MDSTEP: 21
-:MDTM: 1.51
+:MDTM: 1.54
+:TWIST: 0
 :TEL: 1120
 :TIO: 1109.79332032081
 :TEN: -3.2407633473E+00
@@ -154,7 +155,8 @@ Al - Al: 4.9425562368E+00
 Si - Si: 4.7886440514E+00
 Al - Si: 4.9727245536E+00
 :MDSTEP: 22
-:MDTM: 1.53
+:MDTM: 1.60
+:TWIST: 0
 :TEL: 1120
 :TIO: 1116.64695673467
 :TEN: -3.2407565434E+00
@@ -280,7 +282,8 @@ Al - Al: 4.9176808163E+00
 Si - Si: 4.7685697705E+00
 Al - Si: 4.9352885991E+00
 :MDSTEP: 23
-:MDTM: 1.34
+:MDTM: 1.37
+:TWIST: 0
 :TEL: 1120
 :TIO: 1122.87334663102
 :TEN: -3.2407296165E+00
@@ -406,7 +409,8 @@ Al - Al: 4.8952477469E+00
 Si - Si: 4.7502502641E+00
 Al - Si: 4.8999861526E+00
 :MDSTEP: 24
-:MDTM: 1.33
+:MDTM: 1.47
+:TWIST: 0
 :TEL: 1120
 :TIO: 1126.47905234742
 :TEN: -3.2407117218E+00
@@ -532,7 +536,8 @@ Al - Al: 4.8781577501E+00
 Si - Si: 4.7364921830E+00
 Al - Si: 4.8697204692E+00
 :MDSTEP: 25
-:MDTM: 1.33
+:MDTM: 1.38
+:TWIST: 0
 :TEL: 1120
 :TIO: 1126.52309637202
 :TEN: -3.2407290828E+00
@@ -658,7 +663,8 @@ Al - Al: 4.8682788830E+00
 Si - Si: 4.7291031034E+00
 Al - Si: 4.8463501285E+00
 :MDSTEP: 26
-:MDTM: 1.33
+:MDTM: 1.37
+:TWIST: 0
 :TEL: 1120
 :TIO: 1123.04188392328
 :TEN: -3.2407882806E+00
@@ -784,7 +790,8 @@ Al - Al: 4.8661060403E+00
 Si - Si: 4.7285593378E+00
 Al - Si: 4.8303559658E+00
 :MDSTEP: 27
-:MDTM: 1.36
+:MDTM: 1.40
+:TWIST: 0
 :TEL: 1120
 :TIO: 1116.74630590542
 :TEN: -3.2408724862E+00
@@ -910,7 +917,8 @@ Al - Al: 4.8706777922E+00
 Si - Si: 4.7339233904E+00
 Al - Si: 4.8207698452E+00
 :MDSTEP: 28
-:MDTM: 1.38
+:MDTM: 1.37
+:TWIST: 0
 :TEL: 1120
 :TIO: 1108.82591660523
 :TEN: -3.2409528294E+00
@@ -1036,7 +1044,8 @@ Al - Al: 4.8797529838E+00
 Si - Si: 4.7430144789E+00
 Al - Si: 4.8153626795E+00
 :MDSTEP: 29
-:MDTM: 1.46
+:MDTM: 1.52
+:TWIST: 0
 :TEL: 1120
 :TIO: 1100.9340630919
 :TEN: -3.2410068016E+00
@@ -1162,7 +1171,8 @@ Al - Al: 4.8902591627E+00
 Si - Si: 4.7528442124E+00
 Al - Si: 4.8110976299E+00
 :MDSTEP: 30
-:MDTM: 1.36
+:MDTM: 1.38
+:TWIST: 0
 :TEL: 1120
 :TIO: 1095.13829738681
 :TEN: -3.2410302963E+00

diff --git a/tests/Al16Si16_NPTNH_restart/high_accuracy/Al16Si16_NPTNH_restart.refout b/tests/Al16Si16_NPTNH_restart/high_accuracy/Al16Si16_NPTNH_restart.refout
diff --git a/tests/Al16Si16_NPTNH_restart/standard/Al16Si16_NPTNH_restart.refaimd b/tests/Al16Si16_NPTNH_restart/standard/Al16Si16_NPTNH_restart.refaimd
@@ -28,7 +28,8 @@
 
 
 :MDSTEP: 21
-:MDTM: 1.28
+:MDTM: 1.30
+:TWIST: 0
 :TEL: 1120
 :TIO: 1109.79673840231
 :TEN: -3.2407651381E+00
@@ -37,7 +38,7 @@
 :FEN: -3.2458721709E+00
 :UEN: -3.2449439599E+00
 :TSEN: -9.2821100091E-04
-:NPT_NH_HAMIL: 1.2131557145E-266 
+:NPT_NH_HAMIL:  0.0000000000E+00 
 :R:
  3.8860974822E-01 2.7650965414E-01 1.5643773399E-01
  3.8601143839E+00 1.5311576073E+01 4.0171788974E+00
@@ -154,7 +155,8 @@ Al - Al: 4.9425112343E+00
 Si - Si: 4.7886013267E+00
 Al - Si: 4.9726807443E+00
 :MDSTEP: 22
-:MDTM: 1.27
+:MDTM: 1.30
+:TWIST: 0
 :TEL: 1120
 :TIO: 1116.65647946172
 :TEN: -3.2407523168E+00
@@ -163,7 +165,7 @@ Al - Si: 4.9726807443E+00
 :FEN: -3.2458909165E+00
 :UEN: -3.2449835654E+00
 :TSEN: -9.0735104147E-04
-:NPT_NH_HAMIL: 1.2131557145E-266 
+:NPT_NH_HAMIL:  0.0000000000E+00 
 :R:
  3.8595878993E-01 2.8881240749E-01 1.6342002619E-01
  3.8513663732E+00 1.5266452569E+01 4.0141217689E+00
@@ -280,7 +282,8 @@ Al - Al: 4.9175607516E+00
 Si - Si: 4.7684559322E+00
 Al - Si: 4.9351722701E+00
 :MDSTEP: 23
-:MDTM: 1.12
+:MDTM: 1.21
+:TWIST: 0
 :TEL: 1120
 :TIO: 1122.88182047704
 :TEN: -3.2407201689E+00
@@ -289,7 +292,7 @@ Al - Si: 4.9351722701E+00
 :FEN: -3.2458874163E+00
 :UEN: -3.2449991199E+00
 :TSEN: -8.8829630270E-04
-:NPT_NH_HAMIL: 1.2131557145E-266 
+:NPT_NH_HAMIL:  0.0000000000E+00 
 :R:
  3.8343809771E-01 3.0115559052E-01 1.7043927443E-01
  3.8443785247E+00 1.5227816907E+01 4.0126879332E+00
@@ -407,6 +410,7 @@ Si - Si: 4.7500548593E+00
 Al - Si: 4.8997872702E+00
 :MDSTEP: 24
 :MDTM: 1.19
+:TWIST: 0
 :TEL: 1120
 :TIO: 1126.47092739946
 :TEN: -3.2406975479E+00
@@ -415,7 +419,7 @@ Al - Si: 4.8997872702E+00
 :FEN: -3.2458813114E+00
 :UEN: -3.2450110279E+00
 :TSEN: -8.7028347317E-04
-:NPT_NH_HAMIL: 1.2131557145E-266 
+:NPT_NH_HAMIL:  0.0000000000E+00 
 :R:
  3.8127407667E-01 3.1371503776E-01 1.7759943099E-01
  3.8414282372E+00 1.5204675662E+01 4.0152461427E+00
@@ -532,7 +536,8 @@ Al - Al: 4.8778721300E+00
 Si - Si: 4.7362226506E+00
 Al - Si: 4.8694475010E+00
 :MDSTEP: 25
-:MDTM: 1.12
+:MDTM: 1.18
+:TWIST: 0
 :TEL: 1120
 :TIO: 1126.48196227532
 :TEN: -3.2407108988E+00
@@ -541,7 +546,7 @@ Al - Si: 4.8694475010E+00
 :FEN: -3.2458947131E+00
 :UEN: -3.2450428063E+00
 :TSEN: -8.5190684804E-04
-:NPT_NH_HAMIL: 1.2131557145E-266 
+:NPT_NH_HAMIL:  0.0000000000E+00 
 :R:
  3.7961261078E-01 3.2661811609E-01 1.8497617849E-01
  3.8439931160E+00 1.5202858083E+01 4.0233378576E+00
@@ -658,7 +663,8 @@ Al - Al: 4.8679380995E+00
 Si - Si: 4.7287828147E+00
 Al - Si: 4.8460279104E+00
 :MDSTEP: 26
-:MDTM: 1.11
+:MDTM: 1.19
+:TWIST: 0
 :TEL: 1120
 :TIO: 1122.95523439928
 :TEN: -3.2407677127E+00
@@ -667,7 +673,7 @@ Al - Si: 4.8460279104E+00
 :FEN: -3.2459352978E+00
 :UEN: -3.2451022467E+00
 :TSEN: -8.3305111018E-04
-:NPT_NH_HAMIL: 1.2131557145E-266 
+:NPT_NH_HAMIL:  0.0000000000E+00 
 :R:
  3.7849295835E-01 3.3991420342E-01 1.9259957337E-01
  3.8524770399E+00 1.5223937517E+01 4.0373881932E+00
@@ -784,7 +790,8 @@ Al - Al: 4.8657469955E+00
 Si - Si: 4.7282240835E+00
 Al - Si: 4.8300219649E+00
 :MDSTEP: 27
-:MDTM: 1.12
+:MDTM: 1.18
+:TWIST: 0
 :TEL: 1120
 :TIO: 1116.60614318857
 :TEN: -3.2408517705E+00
@@ -793,7 +800,7 @@ Al - Si: 4.8300219649E+00
 :FEN: -3.2459901386E+00
 :UEN: -3.2451746142E+00
 :TSEN: -8.1552438036E-04
-:NPT_NH_HAMIL: 1.2131557145E-266 
+:NPT_NH_HAMIL:  0.0000000000E+00 
 :R:
  3.7784185960E-01 3.5355678201E-01 2.0044359356E-01
  3.8661336082E+00 1.5264939124E+01 4.0566211126E+00
@@ -910,7 +917,8 @@ Al - Al: 4.8703437865E+00
 Si - Si: 4.7336151227E+00
 Al - Si: 4.8204676654E+00
 :MDSTEP: 28
-:MDTM: 1.12
+:MDTM: 1.17
+:TWIST: 0
 :TEL: 1120
 :TIO: 1108.62728261769
 :TEN: -3.2409339431E+00
@@ -919,7 +927,7 @@ Al - Si: 4.8204676654E+00
 :FEN: -3.2460355943E+00
 :UEN: -3.2452341426E+00
 :TSEN: -8.0145169386E-04
-:NPT_NH_HAMIL: 1.2131557145E-266 
+:NPT_NH_HAMIL:  0.0000000000E+00 
 :R:
  3.7748785264E-01 3.6740282282E-01 2.0842589861E-01
  3.8831936641E+00 1.5318856225E+01 4.0791880813E+00
@@ -1036,7 +1044,8 @@ Al - Al: 4.8794842080E+00
 Si - Si: 4.7427721323E+00
 Al - Si: 4.8151326796E+00
 :MDSTEP: 29
-:MDTM: 1.22
+:MDTM: 1.28
+:TWIST: 0
 :TEL: 1120
 :TIO: 1100.67539616546
 :TEN: -3.2409908045E+00
@@ -1045,7 +1054,7 @@ Al - Si: 4.8151326796E+00
 :FEN: -3.2460558628E+00
 :UEN: -3.2452643907E+00
 :TSEN: -7.9147213694E-04
-:NPT_NH_HAMIL: 1.2131557145E-266 
+:NPT_NH_HAMIL:  0.0000000000E+00 
 :R:
  3.7719630434E-01 3.8123606612E-01 2.1642148501E-01
  3.9012124721E+00 1.5376030703E+01 4.1025285929E+00
@@ -1162,7 +1171,8 @@ Al - Al: 4.8900821664E+00
 Si - Si: 4.7526934966E+00
 Al - Si: 4.8109666202E+00
 :MDSTEP: 30
-:MDTM: 1.15
+:MDTM: 1.18
+:TWIST: 0
 :TEL: 1120
 :TIO: 1094.82610471985
 :TEN: -3.2410173052E+00
@@ -1171,7 +1181,7 @@ Al - Si: 4.8109666202E+00
 :FEN: -3.2460554464E+00
 :UEN: -3.2452710981E+00
 :TSEN: -7.8434834399E-04
-:NPT_NH_HAMIL: 1.2131557145E-266 
+:NPT_NH_HAMIL:  0.0000000000E+00 
 :R:
  3.7671978153E-01 3.9481308519E-01 2.2428946551E-01
  3.9175888894E+00 1.5426204130E+01 4.1239137165E+00