Merge pull request #242 from StevenZhangCSFM/vdWDF_core

Author: phanish-suryanarayana

ChangeLog

@@ -3,6 +3,12 @@
 -Name
 -changes
 
+--------------
+April 24, 2025
+Name: Boqin Zhang
+Changes: src/xc/vdW/vdWDF/, makefile
+1. Correct the name of file vdWDFnonlinearCorre.c/h to vdWDFnonlocalCorre.c/h
+
 --------------
 March 20, 2025
 Name: Shashikant Kumar

src/exchangeCorrelation.c

@@ -21,7 +21,7 @@
 #include "isddft.h"
 #include "gradVecRoutines.h"
 #include "tools.h"
-#include "vdWDFnonlinearCorre.h"
+#include "vdWDFnonlocalCorre.h"
 #include "mGGAtauTransferTauVxc.h"
 #include "mGGAscan.h"
 #include "mGGArscan.h"

src/initialization.c

@@ -3664,7 +3664,7 @@ void write_output_init(SPARC_OBJ *pSPARC) {
     }
 
     fprintf(output_fp,"***************************************************************************\n");
-    fprintf(output_fp,"*                       SPARC (version Dec 11, 2024)                      *\n");
+    fprintf(output_fp,"*                       SPARC (version Apr 24, 2025)                      *\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);
@@ -4646,13 +4646,17 @@ Exchange Correlation
                        options: 1 -- PBE, 2 --PBEsol, 3 -- RPBE 4 --Zhang-Yang RPBE
                  "rPW86x"  Refitted Perdew & Wang 86     iexch=3
                  "scanx"  SCAN exchange                  iexch=4
+                 "rscanx"  rSCAN exchange                iexch=5
+                 "r2scanx" r2SCAN exchange               iexch=6
    
    Correlation:  "noc"    none                           icorr=0
                  "pz"     Perdew-Zunger                  icorr=1 
                  "pw"     Perdew-Wang                    icorr=2
                  "pbec"   Perdew-Burke-Ernzenhof corr    icorr=3
                        options: 1 -- PBE, 2 --PBEsol, 3 -- RPBE
                  "scanc"  SCAN correlation               icorr=4
+                 "rscanc" rSCAN correlation              icorr=5
+                 "r2scanc"r2SCAN correlation             icorr=6
 
    Meta-GGA:     "nom"    none                           imeta=0
                  "scan"   SCAN-Meta-GGA                  imeta=1

src/makefile

@@ -103,7 +103,7 @@ OBJSC = main.o initialization.o readfiles.o atomdata.o parallelization.o relax.o
         xc/vdW/d3/d3correction.o xc/vdW/d3/d3findR0ab.o xc/vdW/d3/d3copyC6.o                       \
         xc/vdW/d3/d3initialization.o xc/vdW/d3/d3finalization.o xc/vdW/d3/d3forceStress.o          \
         xc/vdW/vdWDF/vdWDFinitialization.o xc/vdW/vdWDF/vdWDFfinalization.o                        \
-        xc/vdW/vdWDF/vdWDFnonlinearCorre.o xc/vdW/vdWDF/vdWDFreadKernel.o                 \
+        xc/vdW/vdWDF/vdWDFnonlocalCorre.o xc/vdW/vdWDF/vdWDFreadKernel.o                 \
         xc/vdW/vdWDF/vdWDFstress.o xc/vdW/vdWDF/vdWDFparallelization.o                        \
         xc/mgga/mGGAscan.o xc/mgga/mGGArscan.o xc/mgga/mGGAr2scan.o xc/mgga/mGGAhamiltonianTerm.o  \
         xc/mgga/mGGAinitialization.o xc/mgga/mGGAfinalization.o xc/mgga/mGGAtauTransferTauVxc.o  \

src/makefile-ibm

@@ -73,7 +73,7 @@ OBJSC = main.o initialization.o readfiles.o atomdata.o parallelization.o relax.o
         xc/vdW/d3/d3correction.o xc/vdW/d3/d3findR0ab.o xc/vdW/d3/d3copyC6.o                       \
         xc/vdW/d3/d3initialization.o xc/vdW/d3/d3finalization.o xc/vdW/d3/d3forceStress.o          \
         xc/vdW/vdWDF/vdWDFinitialization.o xc/vdW/vdWDF/vdWDFfinalization.o                        \
-        xc/vdW/vdWDF/vdWDFexchangeLinearCorre.o xc/vdW/vdWDF/vdWDFnonlinearCorre.o                 \
+        xc/vdW/vdWDF/vdWDFexchangeLinearCorre.o xc/vdW/vdWDF/vdWDFnonlocalCorre.o                 \
         xc/vdW/vdWDF/vdWDFstress.o xc/vdW/vdWDF/vdWDFgenerateKernelSpline.o                        \
         xc/mgga/MGGAscan.o xc/mgga/MGGASscan.o xc/mgga/MGGAhamiltonianTerm.o xc/mgga/MGGAstress.o  \
         xc/mgga/MGGAinitialization.o xc/mgga/MGGAfinalization.o xc/mgga/MGGAtauTransferTauVxc.o  \

…/vdW/vdWDF/include/vdWDFnonlinearCorre.h …c/vdW/vdWDF/include/vdWDFnonlocalCorre.hsrc/xc/vdW/vdWDF/include/vdWDFnonlinearCorre.h renamed to src/xc/vdW/vdWDF/include/vdWDFnonlocalCorre.h src/xc/vdW/vdWDF/include/vdWDFnonlinearCorre.h renamed to src/xc/vdW/vdWDF/include/vdWDFnonlocalCorre.h

@@ -1,5 +1,5 @@
 /**
- * @file    vdWDFnonlinearCorre.h
+ * @file    vdWDFnonlocalCorre.h
  * @brief   This file contains the function declarations for non-linear correlation part of vdF-DF1 and vdW-DF2 functional.
  *
  * @authors Boqin Zhang <bzhang376@gatech.edu>

src/xc/vdW/vdWDF/vdWDFnonlinearCorre.c src/xc/vdW/vdWDF/vdWDFnonlocalCorre.csrc/xc/vdW/vdWDF/vdWDFnonlinearCorre.c renamed to src/xc/vdW/vdWDF/vdWDFnonlocalCorre.c

@@ -1,5 +1,5 @@
 /**
- * @file    vdWDFnonlinearCorre.c
+ * @file    vdWDFnonlocalCorre.c
  * @brief   This file contains the functions for vdF-DF1 and vdW-DF2 functional.
  *
  * @authors Boqin Zhang <bzhang376@gatech.edu>
@@ -39,7 +39,7 @@
 #include "initialization.h"
 #include "tools.h"
 #include "parallelization.h"
-#include "vdWDFnonlinearCorre.h"
+#include "vdWDFnonlocalCorre.h"
 #include "vdWDFparallelization.h"
 #include "gradVecRoutines.h"
 
@@ -69,7 +69,7 @@
 #endif
 
 /*
- Structure of functions in vdWDFNonlinearCorre.c
+ Structure of functions in vdWDFNonlocalCorre.c
 
  ├──get_q0_Grid
  |  ├──pw

src/xc/vdW/vdWDF/vdWDFstress.c

@@ -35,7 +35,7 @@
         + 1/2*sum_{alpha}sum_{beta}(intint(theta_alpha(r_1) * d(phi_{alphabeta}(|r_2 - r_1|))/dF_xy * theta_beta(r_2))d(r_1)d(r_2))
         + 1/2*sum_{alpha}sum_{beta}(intint(theta_alpha(r_1) * phi_{alphabeta}(|r_2 - r_1|) * d(theta_beta(r_2))/dF_xy)d(r_1)d(r_2))
 
- Structure of functions in vdWDFNonlinearCorre.c
+ Structure of functions in vdWDFstress.c
  Calculate_XC_stress_vdWDF // Compute stress of vdWDF, called by Calculate_XC_stress in stress.c and Calculate_XC_pressure in pressure.c
  ├──vdWDF_stress_gradient
  └──vdWDF_stress_kernel