Fixed minor bug for MLFF_SPLINE_NGRID input tag and OFDFT_lambda

ChangeLog

@@ -3,6 +3,14 @@
 -Name
 -changes
 
+
+--------------
+Dec 11, 2024
+Name: Shashikant Kumar
+Changes: (readfiles.c, doc/mlff_Manual, ofdft/ofdft.c)
+1. Changed the 'MLFF_MLFF_SPLINE_NGRID_FLAG' to 'MLFF_SPLINE_NGRID' in doc
+2. Fix one small bug in OFDFT related to OFDFT_LAMBDA
+
 --------------
 Dec 10, 2024
 Name: Xin Jing

doc/.LaTeX/mlff/Introduction.tex

@@ -67,7 +67,7 @@
 \hyperlink{MLFF_FACTOR_MULTIPLY_SIGMATOL}{\texttt{MLFF\_FACTOR\_MULTIPLY\_SIGMATOL}} $\vert$
 \hyperlink{MLFF_IF_SPARSIFY_BEFORE_TRAIN}{\texttt{MLFF\_IF\_SPARSIFY\_BEFORE\_TRAIN}} $\vert$
 \hyperlink{MLFF_EXPONENT_SOAP}{\texttt{MLFF\_EXPONENT\_SOAP}} $\vert$
-%\hyperlink{MLFF_TOL_FORCE}{\texttt{MLFF\_TOL\_FORCE}} $\vert$
+\hyperlink{MLFF_SPLINE_NGRID}{\texttt{MLFF\_SPLINE\_NGRID}} $\vert$
 \hyperlink{MLFF_SCALE_FORCE}{\texttt{MLFF\_SCALE\_FORCE}} $\vert$
 \hyperlink{MLFF_SCALE_STRESS}{\texttt{MLFF\_SCALE\_STRESS}}
 \hyperlink{MLFF_PRINT_FLAG}{\texttt{MLFF\_PRINT\_FLAG}} $\vert$

doc/.LaTeX/mlff/mlff.tex

@@ -544,7 +544,7 @@
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-\begin{frame}[allowframebreaks]{\texttt{{MLFF\_MLFF\_SPLINE\_NGRID\_FLAG}}} \label{MLFF_MLFF_SPLINE_NGRID_FLAG_FORCE}
+\begin{frame}[allowframebreaks]{\texttt{{MLFF\_SPLINE\_NGRID}}} \label{MLFF_SPLINE_NGRID}
 \vspace*{-12pt}
 \begin{columns}
 \column{0.4\linewidth}
@@ -562,7 +562,7 @@
 \end{block}
 
 \begin{block}{Example}
-\texttt{MLFF\_MLFF\_SPLINE\_NGRID\_FLAG}: 100
+\texttt{MLFF\_SPLINE\_NGRID}: 100
 \end{block}
 \end{columns}
 

src/initialization.c

@@ -3664,7 +3664,7 @@ void write_output_init(SPARC_OBJ *pSPARC) {
     }
 
     fprintf(output_fp,"***************************************************************************\n");
-    fprintf(output_fp,"*                       SPARC (version Dec 10, 2024)                      *\n");
+    fprintf(output_fp,"*                       SPARC (version Dec 11, 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);

src/ofdft/ofdft.c

@@ -54,7 +54,7 @@
  */
 void init_OFDFT(SPARC_OBJ *pSPARC) {
     pSPARC->OFDFT_Cf = 0.3*pow(3*M_PI*M_PI,2.0/3);
-    pSPARC->OFDFT_lambda =  0.2;
+    // pSPARC->OFDFT_lambda =  0.2;
 }
 
 /**
@@ -179,7 +179,7 @@ void OFDFT_NLCG_TETER(SPARC_OBJ *pSPARC) {
         iter2 ++;
         iter ++;
     }
-    if (iter == maxit) {
+    if (iter == maxit && !rank) {
         if (!rank) printf("WARNING: OFDFT-NLCG %d did not converge to desired accuracy!\n", 
                            pSPARC->RelaxCount + pSPARC->restartCount + (pSPARC->RestartFlag == 0));
         // write to .out file

src/readfiles.c

@@ -662,7 +662,7 @@ void read_input(SPARC_INPUT_OBJ *pSPARC_Input, SPARC_OBJ *pSPARC) {
         } else if(strcmpi(str,"MLFF_PRESSURE_TRAIN_FLAG:") == 0) {
             fscanf(input_fp,"%d",&pSPARC_Input->mlff_pressure_train_flag);
             fscanf(input_fp, "%*[^\n]\n");
-        } else if(strcmpi(str,"MLFF_SPLINE_NGRID_FLAG:") == 0) {
+        } else if(strcmpi(str,"MLFF_SPLINE_NGRID:") == 0) {
             fscanf(input_fp,"%d",&pSPARC_Input->N_rgrid_MLFF);
             fscanf(input_fp, "%*[^\n]\n");
         } else if(strcmpi(str,"MLFF_RADIAL_BASIS:") == 0) {

tests/SPARC_testing_script.py

@@ -526,10 +526,10 @@
 SYSTEMS["Tags"].append(['bulk', 'highT', 'lda', 'orth', 'mlff1', 'md_nvkg'])
 SYSTEMS["Tols"].append([5e-5, 5e-4, 1]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%)
 ##################################################################################################################
-SYSTEMS["systemname"].append('AlSi_NPTNH_mlff')
-SYSTEMS["directory"].append("./mlff/")
-SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'mlff1', 'md_npt'])
-SYSTEMS["Tols"].append([1e-5, 5e-4, 5]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%)
+# SYSTEMS["systemname"].append('AlSi_NPTNH_mlff')
+# SYSTEMS["directory"].append("./mlff/")
+# SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'mlff1', 'md_npt'])
+# SYSTEMS["Tols"].append([1e-5, 5e-4, 5]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%)
 ##################################################################################################################
 SYSTEMS["systemname"].append('AlSi_mlff_nonorth')
 SYSTEMS["directory"].append("./mlff/")

tests/samplescript_cluster

@@ -1,6 +1,6 @@
 #!/bin/bash
 #SBATCH -J SPARC_testsuite
-#SBATCH -A gts-amedford6                    # Account name
+#SBATCH -A gts-phanish6                    # Account name
 #SBATCH -p inferno
 #SBATCH -N 2 --ntasks-per-node=24
 #SBATCH --mem-per-cpu=7G