Fix: support negative value in parse_expression (#5826)

* Use template to reconstruct parse_expression * Feature: output R matrix at each MD step * Modify'matrix_HS' to 'matrix' for R matrix output * Merge branches 'develop' and 'develop' of https://github.com/1041176461/abacus-develop into develop * Fix: modify index in parse_expression * Fix: add regfree for parse_expression * Doc: update phonopy doc * Doc: update phonopy doc * fix tdos plot for nspin=2 * optimize dosplot for nspin=2 * fix legend for dosplot * Add files via upload * Update cal_edm_tddft.cpp * Refactor: modify exx loop for relax/md * Update result.ref * Fix wrong parameters in integrate test * Update result.ref * Update result.ref * Update result.ref * Update result.ref * Update result.ref * Update result.ref * Update result.ref * Update result.ref * add exx when istep>0 * Update dos.py * Update esolver_sdft_pw.cpp * Update lcao_before_scf.cpp * Update Exx_LRI_interface.h * Update Exx_LRI_interface.hpp * Fix: compile error * Fix: compile error * Fix: change HSE relax/md result.ref for new framework * Fix: compile error * compatible with exx_iter_finish * Add files via upload * Update esolver_ks_lcao_tddft.h * Update esolver_ks_lcao_tddft.cpp * Fix: support negative value in parse_expression * [pre-commit.ci lite] apply automatic fixes --------- Co-authored-by: jiyuang <[email protected]> Co-authored-by: Qianrui <[email protected]> Co-authored-by: HTZhao <[email protected]> Co-authored-by: maki49 <[email protected]> Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
deepmodeling · Jan 7, 2025 · 39aab7a · 39aab7a
1 parent cdf1c04
commit 39aab7a
Showing 1 changed file with 5 additions and 4 deletions.
diff --git a/source/module_io/input_conv.h b/source/module_io/input_conv.h
@@ -12,8 +12,8 @@
 #include <iomanip>
 #include <iostream>
 #include <regex.h>
-#include <stdio.h>
-#include <string.h>
+#include <cstdio>
+#include <cstring>
 #include <string>
 #include <vector>
 #include <algorithm>
@@ -31,7 +31,7 @@ void tmp_convert();
  * @brief Pass the data members from the INPUT instance(defined in
  * module_io/input.cpp) to GlobalV and GlobalC.
  */
-void Convert(void);
+void Convert();
 
 /**
  * @brief To parse input parameters as expressions into vectors
@@ -47,7 +47,7 @@ void parse_expression(const std::string& fn, std::vector<T>& vec)
 {
     ModuleBase::TITLE("Input_Conv", "parse_expression");
     int count = 0;
-    std::string pattern("([0-9]+\\*[0-9.]+|[0-9,.]+)");
+    std::string pattern("([-+]?[0-9]+\\*[-+]?[0-9.]+|[-+]?[0-9,.]+)");
     std::vector<std::string> str;
     std::stringstream ss(fn);
     std::string section;
@@ -103,6 +103,7 @@ void parse_expression(const std::string& fn, std::vector<T>& vec)
         {
             size_t pos = sub_str.find("*");
             int num = stoi(sub_str.substr(0, pos));
+            assert(num>=0);
             T occ = stof(sub_str.substr(pos + 1, sub_str.size()));
             // std::vector<double> ocp_temp(num, occ);
             // const std::vector<double>::iterator dest = vec.begin() + count;