Merge pull request #247 from sayanbhowmik/master

phanish-suryanarayana · web-flow · commit 3fc7c83a2cd6 · 2025-06-17T15:39:12.000-04:00
diff --git a/ChangeLog b/ChangeLog
@@ -3,6 +3,15 @@
 -Name
 -changes
 
+--------------
+June 17, 2025
+Name: Sayan Bhowmik
+Changes: README.md, doc/.LaTeX/Introduction.tex, doc/Manual.pdf, 
+         src/initialization.c, src/hubbard/hubbardStress.c
+1. Fixed minor bug in domain parallelization for DFT+U stress calculation.
+2. Added band structure calculation part for DFT+U.
+3. Updated README, doc.
+
 --------------
 June 03, 2025
 Name: Sayan Bhowmik
diff --git a/README.md b/README.md
@@ -12,7 +12,7 @@ SPARC is an open-source software package for the accurate, effcient, and scalabl
 * Spin-orbit coupling (SOC).
 * Noncollinear spin.
 * Dispersion interactions through DFT-D3, vdW-DF1, and vdW-DF2.
-* DFT+U through Dudarev's formulation.
+* DFT+U
 * Symmetry-adaption for cyclic and/or helical symmetries (Cyclix-DFT).
 * O(N) Spectral Quadrature (SQ) method.
 * On-the-fly machine-learned force field (MLFF) molecular dynamics (MD) simulations. 
@@ -199,14 +199,16 @@ If you publish work using/regarding SPARC, please cite some of the following art
 * **Linear solvers**: https://doi.org/10.1016/j.cpc.2018.07.007, https://doi.org/10.1016/j.jcp.2015.11.018
 * **Stress tensor/pressure**: https://doi.org/10.1063/1.5057355
 * **Atomic forces**: https://doi.org/10.1016/j.cpc.2016.09.020 (isolated systems), https://doi.org/10.1016/j.cpc.2017.02.019 (extended systems)
+* **Hybrid XC**: https://doi.org/10.1063/5.0225396, https://doi.org/10.1063/5.0260892 (GPU)
 * **Mixing**: https://doi.org/10.1016/j.cplett.2016.01.033, https://doi.org/10.1016/j.cplett.2015.06.029 (restarting), https://doi.org/10.1016/j.cplett.2019.136983 (preconditioning)
 * **SPMS pseudopotentials**: https://doi.org/10.1016/j.cpc.2022.108594
 * **Cyclic and/or helical symmetry**: https://doi.org/10.1103/PhysRevB.103.035101, https://doi.org/10.1103/PhysRevB.100.125143 (initial developments, extended systems), https://doi.org/10.1016/j.jmps.2016.08.007 (initial developments, isolated systems)
 * **O(N) Spectral Quadrature method**: https://doi.org/10.1016/j.cpc.2015.11.005, https://doi.org/10.1016/j.cpc.2015.11.005 (initial implementation), https://doi.org/10.1016/j.cplett.2013.08.035 (formulation), https://doi.org/10.1007/978-3-031-22340-2_12 (detailed mathematical formulation)
-* **On-the-fly MLFF**: https://doi.org/10.1063/5.0180541, https://doi.org/10.1063/5.0204229 (SQ), https://doi.org/10.48550/arXiv.2408.07554 (Cyclix), https://doi.org/10.48550/arXiv.2407.15290 (internal energy) 
+* **On-the-fly MLFF**: https://doi.org/10.1063/5.0180541, https://doi.org/10.1063/5.0204229 (SQ), https://doi.org/10.1016/j.jmps.2024.105927 (Cyclix), https://doi.org/10.1063/5.0230060 (internal energy) 
+* **Atom code**: https://doi.org/10.1016/j.cpc.2024.109448 (spectral scheme)
 
 
-### (7) Acknowledgement:
+### (8) Acknowledgement:
   
 * **U.S. Department of Energy (DOE), Office of Science (SC): DE-SC0023445, DE-SC0019410**
 * **U.S. Department of Energy (DOE), National Nuclear Security Administration (NNSA): Advanced Simulation and Computing (ASC) Program**
diff --git a/doc/.LaTeX/Introduction.tex b/doc/.LaTeX/Introduction.tex
@@ -1,3 +1,5 @@
+\renewcommand{\thefootnote}{\fnsymbol{footnote}}
+
 \begin{frame}[allowframebreaks]{\textbf{Introduction}} \label{Introduction}
   SPARC is an open-source software package for the accurate, efficient, and scalable solution of the Kohn-Sham density functional theory (DFT) problem. The main features of SPARC currently include
   \begin{itemize}
@@ -9,6 +11,7 @@
     \item Spin polarized and unpolarized calculations.
     \item Spin-orbit coupling.
     \item Dispersion interactions through DFT-D3, vdW-DF1, and vdW-DF2.
+    \item DFT+U
     \item Symmetry-adaption for cyclic and/or helical symmetries.
     \item Linear-scaling Spectral Quadrature (SQ) method.
     \item Soft and transferable table of SPMS pseudopotentials.
@@ -33,7 +36,7 @@
  	    \item \textbf{Boqin Zhang}: vdW-DF, DFT-D3, meta-GGA (SCAN) \\  
  	    \item \textbf{Shashikant Kumar}: Testing framework, NLCC, MLFF \\  
             \item \textbf{Mostafa Faghih Shojaei}: SPMS table of pseudopotentials \\ 
-            \item \textbf{Sayan Bhowmik\footnotemark}: Atom code, DFT+U (Dudarev) \\
+            \item \textbf{Sayan Bhowmik\footnotemark[1]}: Atom code, DFT+U (Dudarev) \\
             \item \textbf{Swarnava Ghosh}: Preliminary development \\
             \item \textbf{Deepa Phanish}: Initial development
  	\end{itemize}
@@ -48,11 +51,11 @@
         \item \textbf{Benjamin Comer}: Code testing, Initial testing framework
         \item \textbf{Sushree Jagriti Sahoo}: Code testing
         \item \textbf{Tian Tian}: Socket communication layer, code testing, Python API
-        \item \textbf{Lucas R Timmerman}: Socket communication layer, code testing, Python API
-        \item \textbf{Sayan Bhowmik\footnotemark[\value{footnote}]}: Atom code, DFT+U (Dudarev)
+        \item \textbf{Lucas R Timmerman\footnotemark[2]}: Socket communication layer, code testing, Python API
     \end{itemize}
  	\end{itemize}
-\footnotetext{co-advised}
+\footnotetext[1]{co-advised with Andrew J. Medford}
+\footnotetext[2]{co-advised with Phanish Suryanarayana}
 \end{frame}
 
 
@@ -64,6 +67,8 @@
     \item Linear solvers: \url{https://doi.org/10.1016/j.cpc.2018.07.007}, \url{https://doi.org/10.1016/j.jcp.2015.11.018}
     \item Stress tensor/pressure: \url{https://doi.org/10.1063/1.5057355}
     \item Atomic forces: \url{https://doi.org/10.1016/j.cpc.2016.09.020} (isolated systems), \url{https://doi.org/10.1016/j.cpc.2017.02.019} (extended systems)
+    \item Hybrid XC:
+    \url{https://doi.org/10.1063/5.0225396}, \url{https://doi.org/10.1063/5.0260892} (GPU)
     \item Mixing: \url{https://doi.org/10.1016/j.cplett.2016.01.033}, \url{https://doi.org/10.1016/j.cplett.2015.06.029} (restarting), \url{https://doi.org/10.1016/j.cplett.2019.136983} (preconditioning)
     \item SPMS pseudopotentials: \url{https://doi.org/10.1016/j.cpc.2022.108594}
     \item Cyclic and/or helical symmetry:
@@ -75,7 +80,9 @@
     \url{https://doi.org/10.1016/j.cplett.2013.08.035} (formulation),
     \url{https://doi.org/10.1007/978-3-031-22340-2_12} (detailed mathematical formulation)
     \item On-the-fly MLFF:
-    \url{https://doi.org/10.1063/5.0180541}, \url{https://doi.org/10.1063/5.0204229} (SQ), \url{https://doi.org/10.48550/arXiv.2408.07554} (Cyclix), \url{https://doi.org/10.48550/arXiv.2407.15290} (internal energy)
+    \url{https://doi.org/10.1063/5.0180541}, \url{https://doi.org/10.1063/5.0204229} (SQ), \url{https://doi.org/10.1016/j.jmps.2024.105927} (Cyclix), \url{https://doi.org/10.1063/5.0230060} (internal energy)
+    \item Atom code:
+    \url{https://doi.org/10.1016/j.cpc.2024.109448} (spectral scheme)
 \end{itemize}
 \end{frame}
   
diff --git a/doc/Manual.pdf b/doc/Manual.pdf
diff --git a/src/atom/electronicGroundStateAtom.c b/src/atom/electronicGroundStateAtom.c
@@ -77,16 +77,16 @@ void electronicGroundState_atom(SPARC_ATOM_OBJ *pSPARC_ATOM){
     /* SCF loop for local and semi-local part */
     scfLoopAtom(pSPARC_ATOM);
     while (!pSPARC_ATOM->scf_success) {
-#ifdef DEBUG
+// #ifdef DEBUG
         printf("#######################################################################\n");
         printf("                         WARNING! BE CAREFUL.                          \n");
         printf("#######################################################################\n");
         printf("\nAdjusting SCF tolerance for convergence....\n");
-#endif
+// #endif
         pSPARC_ATOM->SCF_tol *= 10;
-#ifdef DEBUG
+// #ifdef DEBUG
         printf("Adjusted SCF tolerance now is %0.6e\n",pSPARC_ATOM->SCF_tol);
-#endif
+// #endif
         scfLoopAtom(pSPARC_ATOM);
     }
     if ((pSPARC_ATOM->scf_success) && (pSPARC_ATOM->usefock == 0)) {
diff --git a/src/initialization.c b/src/initialization.c
@@ -1704,6 +1704,7 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) {
     if (pSPARC->BandStructFlag == 1) {
         pSPARC->MAXIT_SCF = 1;
         pSPARC->MINIT_SCF = 1; 
+        if (pSPARC->is_hubbard) pSPARC->MAXIT_SCF = 50;
         pSPARC->PrintElecDensFlag = 0;
         pSPARC->PrintEigenFlag = 1;
     } 
@@ -3720,7 +3721,7 @@ void write_output_init(SPARC_OBJ *pSPARC) {
     }
 
     fprintf(output_fp,"***************************************************************************\n");
-    fprintf(output_fp,"*                       SPARC (version June 3, 2025)                      *\n");
+    fprintf(output_fp,"*                       SPARC (version June 17, 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);
diff --git a/src/xc/hubbard/hubbardStress.c b/src/xc/hubbard/hubbardStress.c
@@ -694,7 +694,7 @@ void Calculate_hubbard_stress_kpt(SPARC_OBJ *pSPARC) {
     free(dpsi_full);
 
     if (pSPARC->npNd > 1) {
-        MPI_Allreduce(MPI_IN_PLACE, alpha, pSPARC->IP_displ_U[atm_idx] * ncol * Nspinor * 7, MPI_DOUBLE_COMPLEX, MPI_SUM, pSPARC->dmcomm);
+        MPI_Allreduce(MPI_IN_PLACE, alpha, pSPARC->IP_displ_U[atm_idx] * ncol * Nspinor * Nk * 7, MPI_DOUBLE_COMPLEX, MPI_SUM, pSPARC->dmcomm);
     }
 
     /* calculate hubbard stress */

Original file line number	Diff line number	Diff line change
`@@ -694,7 +694,7 @@ void Calculate_hubbard_stress_kpt(SPARC_OBJ *pSPARC) {`
`694`	`694`	`free(dpsi_full);`
`695`	`695`
`696`	`696`	`if (pSPARC->npNd > 1) {`
`697`		`- MPI_Allreduce(MPI_IN_PLACE, alpha, pSPARC->IP_displ_U[atm_idx] * ncol * Nspinor * 7, MPI_DOUBLE_COMPLEX, MPI_SUM, pSPARC->dmcomm);`
	`697`	`+ MPI_Allreduce(MPI_IN_PLACE, alpha, pSPARC->IP_displ_U[atm_idx] * ncol * Nspinor * Nk * 7, MPI_DOUBLE_COMPLEX, MPI_SUM, pSPARC->dmcomm);`
`698`	`698`	`}`
`699`	`699`
`700`	`700`	`/* calculate hubbard stress */`