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Merged
siuwuncheung merged 1 commit into from
Feb 4, 2026
Merged

Format according to new clang15 format #416

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16 changes: 8 additions & 8 deletions cmake_modules/FindCLANG_FORMAT.cmake
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Expand Up @@ -5,7 +5,7 @@
# CLANG_FORMAT_VERSION - The version of clang-format found

find_program(CLANG_FORMAT_EXECUTABLE
NAMES clang-format clang-format-6.0
NAMES clang-format clang-format-15.0
DOC "clang-format executable")
mark_as_advanced(CLANG_FORMAT_EXECUTABLE)

Expand All @@ -14,14 +14,14 @@ if (CLANG_FORMAT_EXECUTABLE)
execute_process(COMMAND ${CLANG_FORMAT_EXECUTABLE} -version
OUTPUT_VARIABLE clang_format_version
ERROR_QUIET OUTPUT_STRIP_TRAILING_WHITESPACE)
if (clang_format_version MATCHES "^clang-format version .*")
# clang_format_version sample: "clang-format version 6.0.0-1ubuntu2 (tags/RELEASE_600/final)"
string(REGEX REPLACE "clang-format version ([.0-9]+).*" "\\1"
CLANG_FORMAT_VERSION "${clang_format_version}")
message(STATUS ${clang_format_version})

if (clang_format_version MATCHES "clang-format version ([0-9]+)")
set(CLANG_FORMAT_FOUND_VERSION_MAJOR ${CMAKE_MATCH_1})
message(STATUS "Found clang-format version major: ${CLANG_FORMAT_FOUND_VERSION_MAJOR}")
endif()
if (NOT CLANG_FORMAT_VERSION STREQUAL "6.0.0" AND
NOT CLANG_FORMAT_VERSION STREQUAL "6.0.1")
message(SEND_ERROR "Wrong clang-format version. Please use clang-format 6.0.")
if (NOT CLANG_FORMAT_FOUND_VERSION_MAJOR STREQUAL "15")
message(SEND_ERROR "Wrong clang-format version. Please use clang-format 15")
endif()
endif()

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6 changes: 3 additions & 3 deletions src/AndersonMix.cc
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Expand Up @@ -26,7 +26,7 @@ static const double min_det_mat = 0.01;
static const double max_theta = 0.5;
static const double min_theta = -3.;

//#define DEBUG 0
// #define DEBUG 0

template <class T>
AndersonMix<T>::AndersonMix(const int m, const double beta, T& x) : m_(m), x_(x)
Expand Down Expand Up @@ -236,15 +236,15 @@ void AndersonMix<T>::update(T& f, T& work, ostream& os, const bool verbose)
}
}

//#ifdef DEBUG
// #ifdef DEBUG
if (os.good() && mm_ > 0 && verbose)
{
os << "Anderson extrapolation:";
for (int j = 0; j < mm_; j++)
os << " theta[" << j << "]=" << theta_[j];
os << endl;
}
//#endif
// #endif
}

// update x_
Expand Down
2 changes: 1 addition & 1 deletion src/AndersonMix.h
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Expand Up @@ -32,7 +32,7 @@ class AndersonMix : public Mixing<T>

static Timer update_tm_;

virtual void postprocessUpdate(){};
virtual void postprocessUpdate() {};

T& x_; // current trial solution

Expand Down
4 changes: 2 additions & 2 deletions src/ChebyshevApproximationFunction.h
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Expand Up @@ -17,8 +17,8 @@ class ChebyshevApproximationFunction

private:
public:
ChebyshevApproximationFunction(){};
virtual ~ChebyshevApproximationFunction(){}; // destructor
ChebyshevApproximationFunction() {};
virtual ~ChebyshevApproximationFunction() {}; // destructor

virtual std::vector<double> eval(const std::vector<double>& x) = 0;
};
Expand Down
4 changes: 2 additions & 2 deletions src/ChebyshevApproximationInterface.h
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Expand Up @@ -49,7 +49,7 @@ class ChebyshevApproximationInterface

public:
// constructor
ChebyshevApproximationInterface(){};
ChebyshevApproximationInterface() {};

// build the Chebyshev coefficients for the interval [a, b]
void computeChebyshevCoeffs();
Expand All @@ -66,7 +66,7 @@ class ChebyshevApproximationInterface
max_order_ = order;
order_ = order;
}
virtual ~ChebyshevApproximationInterface(){};
virtual ~ChebyshevApproximationInterface() {};

static void printTimers(std::ostream& os)
{
Expand Down
2 changes: 1 addition & 1 deletion src/Constraint.h
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Expand Up @@ -23,7 +23,7 @@ class Constraint
names_; // names of atoms involved in the constraint

public:
virtual ~Constraint(){};
virtual ~Constraint() {};

virtual bool enforce(void) = 0;
virtual bool project_out_forces(void) = 0;
Expand Down
2 changes: 1 addition & 1 deletion src/ConstraintSet.cc
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Expand Up @@ -147,7 +147,7 @@ bool ConstraintSet::addConstraint(Ions& ions, const vector<string>& argv)
// check if a constraint (name1,name2) or (name2,name1) is defined
if (pc->type() == "distance"
&& ((pc->names(0) == name1 && pc->names(1) == name2)
|| (pc->names(1) == name1 && pc->names(0) == name2)))
|| (pc->names(1) == name1 && pc->names(0) == name2)))
found = true;
}

Expand Down
2 changes: 1 addition & 1 deletion src/ConstraintSet.h
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Expand Up @@ -35,7 +35,7 @@ class ConstraintSet
bool addConstraint(Ions&, const std::vector<std::string>& argv);

public:
ConstraintSet(){};
ConstraintSet() {};

void clear();

Expand Down
67 changes: 43 additions & 24 deletions src/Control.cc
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Expand Up @@ -271,7 +271,8 @@ void Control::print(std::ostream& os)
os << " Multigrid preconditioning for wave functions:" << std::endl;
os << " # of Multigrid levels : " << mg_levels_ << std::endl;
os << " # of pre-smoothing steps : " << mg_npresmoothing_ << std::endl;
os << " # of post-smoothing steps : " << mg_npostsmoothing_ << std::endl;
os << " # of post-smoothing steps : " << mg_npostsmoothing_
<< std::endl;
}
else
{
Expand Down Expand Up @@ -503,7 +504,8 @@ void Control::sync(void)
memset(&float_buffer[0], 0, size_float_buffer * sizeof(float));
}

auto bcast_check = [](int mpirc) {
auto bcast_check = [](int mpirc)
{
if (mpirc != MPI_SUCCESS)
{
(*MPIdata::sout) << "MPI Bcast of Control failed!!!" << std::endl;
Expand Down Expand Up @@ -1497,9 +1499,9 @@ void Control::setOptions(const boost::program_options::variables_map& vm)
mg_npresmoothing_ = vm["Preconditioner.npresmoothing"].as<short>();
mg_npostsmoothing_ = vm["Preconditioner.npostsmoothing"].as<short>();
precond_precision_ = vm["Preconditioner.precision"].as<short>();
assert(precond_precision_==32 ||precond_precision_==64);
assert(precond_precision_ == 32 || precond_precision_ == 64);

precond_factor = vm["Quench.step_length"].as<float>();
precond_factor = vm["Quench.step_length"].as<float>();
if (precond_factor < 0.)
{
switch (lap_type)
Expand Down Expand Up @@ -1994,10 +1996,14 @@ void Control::setROMOptions(const boost::program_options::variables_map& vm)
else if (str.compare("none") == 0)
rom_pri_option.rom_stage = ROMStage::UNSUPPORTED;

rom_pri_option.restart_file_fmt = vm["ROM.offline.restart_filefmt"].as<std::string>();
rom_pri_option.restart_file_minidx = vm["ROM.offline.restart_min_idx"].as<int>();
rom_pri_option.restart_file_maxidx = vm["ROM.offline.restart_max_idx"].as<int>();
rom_pri_option.basis_file = vm["ROM.offline.basis_file"].as<std::string>();
rom_pri_option.restart_file_fmt
= vm["ROM.offline.restart_filefmt"].as<std::string>();
rom_pri_option.restart_file_minidx
= vm["ROM.offline.restart_min_idx"].as<int>();
rom_pri_option.restart_file_maxidx
= vm["ROM.offline.restart_max_idx"].as<int>();
rom_pri_option.basis_file
= vm["ROM.offline.basis_file"].as<std::string>();

str = vm["ROM.offline.variable"].as<std::string>();
if (str.compare("orbitals") == 0)
Expand All @@ -2007,14 +2013,19 @@ void Control::setROMOptions(const boost::program_options::variables_map& vm)
else
rom_pri_option.variable = ROMVariable::NONE;

rom_pri_option.save_librom_snapshot = vm["ROM.offline.save_librom_snapshot"].as<bool>();
rom_pri_option.librom_snapshot_freq = vm["ROM.offline.librom_snapshot_freq"].as<int>();
rom_pri_option.save_librom_snapshot
= vm["ROM.offline.save_librom_snapshot"].as<bool>();
rom_pri_option.librom_snapshot_freq
= vm["ROM.offline.librom_snapshot_freq"].as<int>();

rom_pri_option.compare_md = vm["ROM.basis.compare_md"].as<bool>();
rom_pri_option.num_orbbasis = vm["ROM.basis.number_of_orbital_basis"].as<int>();
rom_pri_option.num_potbasis = vm["ROM.basis.number_of_potential_basis"].as<int>();
rom_pri_option.pot_rom_file = vm["ROM.potential_rom_file"].as<std::string>();
} // onpe0
rom_pri_option.num_orbbasis
= vm["ROM.basis.number_of_orbital_basis"].as<int>();
rom_pri_option.num_potbasis
= vm["ROM.basis.number_of_potential_basis"].as<int>();
rom_pri_option.pot_rom_file
= vm["ROM.potential_rom_file"].as<std::string>();
} // onpe0

// synchronize all processors
syncROMOptions();
Expand All @@ -2031,7 +2042,8 @@ void Control::syncROMOptions()
mmpi.bcast(rom_pri_option.basis_file, comm_global_);
mmpi.bcast(rom_pri_option.pot_rom_file, comm_global_);

auto bcast_check = [](int mpirc) {
auto bcast_check = [](int mpirc)
{
if (mpirc != MPI_SUCCESS)
{
(*MPIdata::sout) << "MPI Bcast of Control failed!!!" << std::endl;
Expand All @@ -2044,31 +2056,38 @@ void Control::syncROMOptions()
mpirc = MPI_Bcast(&rom_stage, 1, MPI_SHORT, 0, comm_global_);
bcast_check(mpirc);

mpirc = MPI_Bcast(&rom_pri_option.restart_file_minidx, 1, MPI_INT, 0, comm_global_);
mpirc = MPI_Bcast(
&rom_pri_option.restart_file_minidx, 1, MPI_INT, 0, comm_global_);
bcast_check(mpirc);

mpirc = MPI_Bcast(&rom_pri_option.restart_file_maxidx, 1, MPI_INT, 0, comm_global_);
mpirc = MPI_Bcast(
&rom_pri_option.restart_file_maxidx, 1, MPI_INT, 0, comm_global_);
bcast_check(mpirc);

mpirc = MPI_Bcast(&rom_pri_option.save_librom_snapshot, 1, MPI_C_BOOL, 0, comm_global_);
mpirc = MPI_Bcast(
&rom_pri_option.save_librom_snapshot, 1, MPI_C_BOOL, 0, comm_global_);
bcast_check(mpirc);

mpirc = MPI_Bcast(&rom_pri_option.librom_snapshot_freq, 1, MPI_INT, 0, comm_global_);
mpirc = MPI_Bcast(
&rom_pri_option.librom_snapshot_freq, 1, MPI_INT, 0, comm_global_);
bcast_check(mpirc);

short rom_var = (short)static_cast<int>(rom_pri_option.variable);
mpirc = MPI_Bcast(&rom_var, 1, MPI_SHORT, 0, comm_global_);
mpirc = MPI_Bcast(&rom_var, 1, MPI_SHORT, 0, comm_global_);
bcast_check(mpirc);

rom_pri_option.rom_stage = static_cast<ROMStage>(rom_stage);
rom_pri_option.variable = static_cast<ROMVariable>(rom_var);
rom_pri_option.variable = static_cast<ROMVariable>(rom_var);

mpirc = MPI_Bcast(&rom_pri_option.compare_md, 1, MPI_C_BOOL, 0, comm_global_);
mpirc
= MPI_Bcast(&rom_pri_option.compare_md, 1, MPI_C_BOOL, 0, comm_global_);
bcast_check(mpirc);

mpirc = MPI_Bcast(&rom_pri_option.num_orbbasis, 1, MPI_INT, 0, comm_global_);
mpirc
= MPI_Bcast(&rom_pri_option.num_orbbasis, 1, MPI_INT, 0, comm_global_);
bcast_check(mpirc);

mpirc = MPI_Bcast(&rom_pri_option.num_potbasis, 1, MPI_INT, 0, comm_global_);
mpirc
= MPI_Bcast(&rom_pri_option.num_potbasis, 1, MPI_INT, 0, comm_global_);
bcast_check(mpirc);
}
5 changes: 2 additions & 3 deletions src/Control.h
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Expand Up @@ -216,7 +216,7 @@ class Control

Control();

~Control(){};
~Control() {};
Control(const Control& ct) { (void)ct; };

void printRestartLink();
Expand Down Expand Up @@ -406,7 +406,6 @@ class Control
short mg_npresmoothing_;
short mg_npostsmoothing_;


// dielectric model for solvation
short diel;
// Parameters for MG solver/ preconditioner for Poisson problem
Expand Down Expand Up @@ -483,7 +482,7 @@ class Control

// Number of v-cycles for hartree solution
short vh_its;

// convergence tolerance for solving Poisson problem using PCG.
float poisson_conv_tol;

Expand Down
2 changes: 1 addition & 1 deletion src/DMStrategy.h
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Expand Up @@ -17,7 +17,7 @@ class DMStrategy
virtual void initialize(OrbitalsType& orbitals) = 0;
virtual int update(OrbitalsType& orbitals) = 0;

virtual ~DMStrategy(){};
virtual ~DMStrategy() {};

// tells if strategy needs an updated H matrix
// to update DM
Expand Down
8 changes: 4 additions & 4 deletions src/DavidsonSolver.cc
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Expand Up @@ -131,9 +131,9 @@ int DavidsonSolver<OrbitalsType, MatrixType>::checkConvergence(
// {
// n++;
// }
//#ifdef USE_MPI
// #ifdef USE_MPI
// MPI_Bcast(&n, 1, MPI_INT, 0, comm_);
//#endif
// #endif
// if (n <= numst) return;
//
// // build H matrix in basis of evect
Expand All @@ -159,9 +159,9 @@ int DavidsonSolver<OrbitalsType, MatrixType>::checkConvergence(
// index = i;
// }
// }
//#ifdef USE_MPI
// #ifdef USE_MPI
// MPI_Bcast(&index, 1, MPI_INT, 0, comm_);
//#endif
// #endif
// if (index != n - 1)
// {
// if (onpe0 && ct.verbose > 2)
Expand Down
2 changes: 1 addition & 1 deletion src/DistMatrix/DistMatrix.h
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Expand Up @@ -258,7 +258,7 @@ class DistMatrix
return *this;
}

~DistMatrix() {}
~DistMatrix() { }

void identity(void);

Expand Down
2 changes: 1 addition & 1 deletion src/DistMatrix/DistVector.h
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Expand Up @@ -31,7 +31,7 @@ class DistVector : public DistMatrix<T>
{
}

DistVector(const int m) : DistMatrix<T>("noname", m, 1) {}
DistVector(const int m) : DistMatrix<T>("noname", m, 1) { }

DistVector(const std::vector<T>& v) : DistMatrix<T>("noname", v.size(), 1)
{
Expand Down
10 changes: 5 additions & 5 deletions src/DistMatrix/SubMatrices.cc
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Expand Up @@ -12,7 +12,7 @@

#include <limits.h>

//#define DEBUG
// #define DEBUG

namespace dist_matrix
{
Expand Down Expand Up @@ -161,12 +161,12 @@ void SubMatrices<T>::gather(const DistMatrix<T>& mat)
// compute displacements
std::vector<type_displ> remote_displ(npes_, 0);
for (int pe = 1; pe < npes_; pe++)
remote_displ[pe] = (type_displ)(
submat_indexing_.getRemoteSize(pe - 1) + remote_displ[pe - 1]);
remote_displ[pe] = (type_displ)(submat_indexing_.getRemoteSize(pe - 1)
+ remote_displ[pe - 1]);
std::vector<type_displ> my_displ(npes_distmat_, 0);
for (int pe = 1; pe < npes_distmat_; pe++)
my_displ[pe] = (type_displ)(
submat_indexing_.getMySize(pe - 1) + my_displ[pe - 1]);
my_displ[pe] = (type_displ)(submat_indexing_.getMySize(pe - 1)
+ my_displ[pe - 1]);

// build buffer for data array to send
std::vector<T> buf_remote_val(tot_remote_size, 0.);
Expand Down
2 changes: 1 addition & 1 deletion src/DistMatrix2SquareLocalMatrices.h
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Expand Up @@ -61,7 +61,7 @@ class DistMatrix2SquareLocalMatrices
"Work", gids, comm, empty_mat, *submat_indexing_));
}

~DistMatrix2SquareLocalMatrices() {}
~DistMatrix2SquareLocalMatrices() { }

void convert(const dist_matrix::DistMatrix<DISTMATDTYPE>& dmat,
SquareLocalMatrices<MATDTYPE, MemorySpace::Host>& lmat);
Expand Down
2 changes: 1 addition & 1 deletion src/DistributedIonicData.h
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Expand Up @@ -39,7 +39,7 @@ class DistributedIonicData
public:
DistributedIonicData(
const std::vector<std::string>&, const std::vector<double>&);
DistributedIonicData(){};
DistributedIonicData() {};

int size() const { return (int)ion_names_.size(); };

Expand Down
2 changes: 1 addition & 1 deletion src/DotProductDiagonal.h
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Expand Up @@ -15,7 +15,7 @@ template <class T>
class DotProductDiagonal : public DotProductManager<T>
{
public:
DotProductDiagonal(){};
DotProductDiagonal() {};

double dotProduct(T& phi0, const T& phi1) override;
};
Expand Down
4 changes: 2 additions & 2 deletions src/DotProductManager.h
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Expand Up @@ -13,9 +13,9 @@ template <class T>
class DotProductManager
{
public:
DotProductManager(){};
DotProductManager() {};

virtual ~DotProductManager(){};
virtual ~DotProductManager() {};

virtual double dotProduct(T& a, const T& b) = 0;
};
Expand Down
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