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c83e361
Use template to reconstruct parse_expression
1041176461 Jan 21, 2023
cdf3c0c
Feature: output R matrix at each MD step
1041176461 Jan 23, 2023
cff6e08
Modify'matrix_HS' to 'matrix' for R matrix output
1041176461 Jan 23, 2023
b9db1f1
Merge branch 'develop' into develop
1041176461 Jan 23, 2023
6c1a77b
Merge branch 'develop' of https://github.com/1041176461/abacus-develo…
1041176461 Jan 31, 2023
cc149a5
Merge branches 'develop' and 'develop' of https://github.com/10411764…
Feb 11, 2023
992ba96
Merge branch 'develop' of https://github.com/1041176461/abacus-develo…
Feb 11, 2023
0c753e2
Merge branch 'deepmodeling:develop' into develop
1041176461 Feb 12, 2023
3fd87f3
Merge branch 'develop' of https://github.com/1041176461/abacus-develo…
Feb 14, 2023
2a81795
Fix: modify index in parse_expression
1041176461 Feb 15, 2023
3523c57
Merge branch 'deepmodeling:develop' into develop
1041176461 Mar 27, 2023
afe397c
Fix: add regfree for parse_expression
May 10, 2023
d7775cf
Merge branch 'develop' into develop
1041176461 May 10, 2023
aad3e5a
Merge branch 'develop' into develop
Qianruipku May 10, 2023
4375864
Merge branch 'deepmodeling:develop' into develop
1041176461 May 21, 2023
d91a9e9
Doc: update phonopy doc
1041176461 Jun 5, 2023
238d73f
Merge branch 'deepmodeling:develop' into develop
1041176461 Jun 5, 2023
cdc685a
Doc: update phonopy doc
1041176461 Jun 5, 2023
47bc26b
Merge branch 'develop' of https://github.com/1041176461/abacus-develo…
1041176461 Jun 5, 2023
2ecdcca
Merge branch 'deepmodeling:develop' into develop
1041176461 Jun 24, 2023
53eeedf
Merge branch 'deepmodeling:develop' into develop
1041176461 Aug 30, 2023
b22769e
Merge branch 'deepmodeling:develop' into develop
1041176461 Sep 4, 2023
89d7394
Merge branch 'deepmodeling:develop' into develop
1041176461 Oct 30, 2023
d09f2d8
Merge branch 'deepmodeling:develop' into develop
1041176461 Apr 8, 2024
2673ecc
fix tdos plot for nspin=2
1041176461 Apr 8, 2024
3d2d8dd
optimize dosplot for nspin=2
1041176461 Apr 8, 2024
d919681
fix legend for dosplot
1041176461 Apr 8, 2024
76defcd
Merge branch 'develop' into develop
1041176461 Apr 8, 2024
560a60c
Merge branch 'deepmodeling:develop' into develop
1041176461 May 8, 2024
47d5cac
Merge branch 'deepmodeling:develop' into develop
1041176461 Jul 3, 2024
8e0c6d8
Merge branch 'deepmodeling:develop' into develop
1041176461 Oct 13, 2024
90e4750
Merge branch 'deepmodeling:develop' into develop
1041176461 Oct 19, 2024
d0bedae
Add files via upload
ESROAMER Nov 2, 2024
25a77b3
Update cal_edm_tddft.cpp
ESROAMER Nov 2, 2024
e21da57
Refactor: modify exx loop for relax/md
1041176461 Nov 2, 2024
74651ac
Update result.ref
ESROAMER Nov 2, 2024
b67c43c
Fix wrong parameters in integrate test
ESROAMER Nov 2, 2024
0cb9cbb
Update result.ref
ESROAMER Nov 2, 2024
2ba948c
Update result.ref
ESROAMER Nov 2, 2024
58cc693
Update result.ref
ESROAMER Nov 2, 2024
6513db5
Update result.ref
ESROAMER Nov 2, 2024
0fc246b
Update result.ref
ESROAMER Nov 2, 2024
0721fbb
Update result.ref
ESROAMER Nov 2, 2024
63e59b5
Update result.ref
ESROAMER Nov 2, 2024
22058e3
Update result.ref
ESROAMER Nov 2, 2024
ced029a
add exx when istep>0
maki49 Nov 2, 2024
7740356
Merge pull request #8 from maki49/new_loop
1041176461 Nov 3, 2024
d15217c
Merge pull request #7 from 1041176461/new_loop
1041176461 Nov 3, 2024
2755221
Merge branch 'develop' into develop
1041176461 Nov 4, 2024
9b7df7d
Update dos.py
1041176461 Nov 4, 2024
a8a9051
Update esolver_sdft_pw.cpp
1041176461 Nov 4, 2024
ba09ba9
Update lcao_before_scf.cpp
1041176461 Nov 4, 2024
f5734d4
Update Exx_LRI_interface.h
1041176461 Nov 4, 2024
cacaf93
Update Exx_LRI_interface.hpp
1041176461 Nov 4, 2024
894cb25
Fix: compile error
1041176461 Nov 4, 2024
7c54ec6
Fix: compile error
1041176461 Nov 4, 2024
8c7c0e6
Fix: change HSE relax/md result.ref for new framework
1041176461 Nov 5, 2024
3df2804
Merge branch 'pr/1041176461/9' into develop
1041176461 Nov 6, 2024
9a820d2
Fix: compile error
1041176461 Nov 6, 2024
ebfdadc
compatible with exx_iter_finish
1041176461 Nov 6, 2024
eca5f43
Merge branch 'deepmodeling:develop' into develop
ESROAMER Nov 7, 2024
bac726b
Add files via upload
ESROAMER Nov 7, 2024
6965e9e
Update esolver_ks_lcao_tddft.h
ESROAMER Nov 8, 2024
09aa1a1
Update esolver_ks_lcao_tddft.cpp
ESROAMER Nov 8, 2024
2373c13
Merge pull request #10 from ESROAMER/no_force
1041176461 Nov 8, 2024
0ca4e04
Merge branch 'deepmodeling-develop' into develop
1041176461 Nov 27, 2024
7e3e147
Merge branch 'develop' of https://github.com/1041176461/abacus-develo…
1041176461 Nov 27, 2024
289036b
Merge branch 'deepmodeling:develop' into develop
1041176461 Jan 6, 2025
db653b7
Fix: support negative value in parse_expression
1041176461 Jan 6, 2025
4b82a10
[pre-commit.ci lite] apply automatic fixes
pre-commit-ci-lite[bot] Jan 6, 2025
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9 changes: 5 additions & 4 deletions source/module_io/input_conv.h
Original file line number Diff line number Diff line change
Expand Up @@ -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>
Expand All @@ -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
Expand All @@ -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;
Expand Down Expand Up @@ -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;
Expand Down
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