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Merged
mohanchen merged 4 commits into from
May 9, 2021
Merged

refactor potential and add DELETE_MUL_PTR() #25

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8cdf5bf
1. add std::move in return of H_XC_pw and Potential_Libxc
PeizeLin May 8, 2021
79c43b5
1. refactor Ylm::sph_harm()
PeizeLin May 8, 2021
ab3cf97
Merge branch 'master' of https://github.com/deepmodeling/abacus-develop
PeizeLin May 9, 2021
7379afc
1. add DELETE_MUL_PTR() and FREE_MUL_PTR() in src_global/global_funct…
PeizeLin May 9, 2021
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59 changes: 59 additions & 0 deletions ABACUS.develop/source/src_global/global_function.h
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Expand Up @@ -257,4 +257,63 @@ inline const void* MAP_EXIST( const T_map &ms, const T_key1 &key1, const T_key_t
//==========================================================
size_t MemAvailable();


//==========================================================
// GLOBAL FUNCTION :
// NAME : DELETE_MUL_PTR
// delete Multi-dimensional array pointer
// example:
// int*** v;
// DELETE_MUL_PTR(v,N1,N2);
// -> for(int i1=0; i1<N1; ++i1){
// for(int i2=0; i2<N2; ++i2){
// delete[] v[i1][i2]; v[i1][i2]=nullptr; }
// delete[] v[i1]; v[i1]=nullptr; }
// delete[] v; v=nullptr;
// Peize Lin add 2021-05-09
//==========================================================
template <typename T_element>
static inline void DELETE_MUL_PTR(T_element* v)
{
delete[] v;
v = nullptr;
}
template <typename T_element, typename T_N_first, typename... T_N_tail>
static inline void DELETE_MUL_PTR(T_element* v, const T_N_first N_first, const T_N_tail... N_tail)
{
for(T_N_first i=0; i<N_first; ++i)
DELETE_MUL_PTR(v[i],N_tail...);
delete[] v;
v = nullptr;
}

//==========================================================
// GLOBAL FUNCTION :
// NAME : FREE_MUL_PTR
// delete Multi-dimensional array pointer
// example:
// int*** v;
// DELETE_MUL_PTR(v,N1,N2);
// -> for(int i1=0; i1<N1; ++i1){
// for(int i2=0; i2<N2; ++i2){
// free(v[i1][i2]); v[i1][i2]=nullptr; }
// free(v[i1]); v[i1]=nullptr; }
// free(v); v=nullptr;
// Peize Lin add 2021-05-09
//==========================================================
template <typename T_element>
static inline void FREE_MUL_PTR(T_element* v)
{
free(v);
v = nullptr;
}
template <typename T_element, typename T_N_first, typename... T_N_tail>
static inline void FREE_MUL_PTR(T_element* v, const T_N_first N_first, const T_N_tail... N_tail)
{
for(T_N_first i=0; i<N_first; ++i)
FREE_MUL_PTR(v[i],N_tail...);
free(v);
v = nullptr;
}

#endif
20 changes: 11 additions & 9 deletions ABACUS.develop/source/src_global/ylm.cpp
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Expand Up @@ -6,7 +6,7 @@

using namespace std;
int Ylm::nlm = 0;
vector<double> Ylm::ylmcoef(100);
std::vector<double> Ylm::ylmcoef(100);

// here Lmax == max angular momentum + 1
void Ylm::get_ylm_real( const int &Lmax, const Vector3<double> &vec, double ylmr[] )
Expand Down Expand Up @@ -486,9 +486,11 @@ void Ylm::sph_harm
const double& xdr,
const double& ydr,
const double& zdr,
double rly[]
std::vector<double> &rly
)
{
rly.resize( (Lmax+1)*(Lmax+1) );

//begin calculation
/***************************
L = 0
Expand Down Expand Up @@ -623,7 +625,7 @@ void Ylm::rl_sph_harm
const double& x,
const double& y,
const double& z,
vector<double>& rly
std::vector<double>& rly
)
{
rly.resize( (Lmax+1)*(Lmax+1) );
Expand Down Expand Up @@ -762,12 +764,12 @@ void Ylm::grad_rl_sph_harm
const double& x,
const double& y,
const double& z,
vector<double>& rly,
vector<vector<double>>& grly
std::vector<double>& rly,
std::vector<std::vector<double>>& grly
)
{
rly.resize( (Lmax+1)*(Lmax+1) );
grly.resize( (Lmax+1)*(Lmax+1), vector<double>(3) );
grly.resize( (Lmax+1)*(Lmax+1), std::vector<double>(3) );

double radius2 = x*x+y*y+z*z;
double tx = 2.0*x;
Expand Down Expand Up @@ -1105,7 +1107,7 @@ void Ylm::test1 (void)
int nu = 100;

// Peize Lin change rlya 2016-08-26
vector<double> rlya;
std::vector<double> rlya;
double rlyb[400];
ZEROS( rlyb, 400);

Expand Down Expand Up @@ -1136,10 +1138,10 @@ void Ylm::test2 (void)

//int nu = 100;

vector<double> rlya;
std::vector<double> rlya;
double rlyb[400];

vector<vector<double>> grlya;
std::vector<std::vector<double>> grlya;
double grlyb[400][3];

Ylm::grad_rl_sph_harm (9, R.x, R.y, R.z, rlya, grlya);
Expand Down
8 changes: 4 additions & 4 deletions ABACUS.develop/source/src_global/ylm.h
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Expand Up @@ -48,7 +48,7 @@ class Ylm
const double& xdr,
const double& ydr,
const double& zdr,
double rly[]);
std::vector<double> &rly);

// (6) used in getting overlap.
// Peize Lin change rly 2016-08-26
Expand All @@ -57,7 +57,7 @@ class Ylm
const double& x,
const double& y,
const double& z,
vector<double>& rly);
std::vector<double>& rly);

// (6) used in getting derivative of overlap.
// Peize Lin change rly, grly 2016-08-26
Expand All @@ -66,8 +66,8 @@ class Ylm
const double& x,
const double& y,
const double& z,
vector<double>& rly,
vector<vector<double>>& grly);
std::vector<double>& rly,
std::vector<std::vector<double>>& grly);

static void set_coefficients ();
static std::vector<double> ylmcoef;
Expand Down
2 changes: 1 addition & 1 deletion ABACUS.develop/source/src_lcao/gint_gamma.h
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Expand Up @@ -96,7 +96,7 @@ class Gint_Gamma : public Grid_Base_Beta
void setVindex(const int ncyz, const int ibx, const int jby, const int kbz, int* vindex) const;

void cal_psir_ylm_rho(int size, int grid_index, double delta_r,
double** distance, double* ylma,
double** distance,
int* at, int* block_index, int* block_iw, int* block_size,
int** cal_flag, double** psir_ylm);

Expand Down
5 changes: 1 addition & 4 deletions ABACUS.develop/source/src_lcao/gint_gamma_env.cpp
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Expand Up @@ -63,9 +63,6 @@ void Gint_Gamma::gamma_envelope(const double* wfc, double* rho)
}
}

double* ylma = new double[nnnmax]; // Ylm for each atom: [bxyz, nnnmax]
ZEROS(ylma, nnnmax);

double mt[3]={0,0,0};
double *vldr3 = new double[pw.bxyz];
double v1 = 0.0;
Expand Down Expand Up @@ -136,6 +133,7 @@ void Gint_Gamma::gamma_envelope(const double* wfc, double* rho)
continue;
}

std::vector<double> ylma;
//if(distance[id] > GridT.orbital_rmax) continue;
// Ylm::get_ylm_real(this->nnn[it], this->dr[id], ylma);
if (distance[ib][id] < 1.0E-9) distance[ib][id] += 1.0E-9;
Expand Down Expand Up @@ -244,7 +242,6 @@ void Gint_Gamma::gamma_envelope(const double* wfc, double* rho)
}// i

delete[] vindex;
delete[] ylma;
delete[] vldr3;

if(max_size!=0)
Expand Down
5 changes: 1 addition & 4 deletions ABACUS.develop/source/src_lcao/gint_gamma_mull.cpp
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Expand Up @@ -68,9 +68,6 @@ void Gint_Gamma::gamma_mulliken(double** mulliken)
}
}

double* ylma = new double[nnnmax]; // Ylm for each atom: [bxyz, nnnmax]
ZEROS(ylma, nnnmax);

double mt[3]={0,0,0};
double *vldr3 = new double[pw.bxyz];
double v1 = 0.0;
Expand Down Expand Up @@ -141,6 +138,7 @@ void Gint_Gamma::gamma_mulliken(double** mulliken)
continue;
}

std::vector<double> ylma;
//if(distance[id] > GridT.orbital_rmax) continue;
// Ylm::get_ylm_real(this->nnn[it], this->dr[id], ylma);
if (distance[ib][id] < 1.0E-9) distance[ib][id] += 1.0E-9;
Expand Down Expand Up @@ -291,7 +289,6 @@ void Gint_Gamma::gamma_mulliken(double** mulliken)
}// j
}// i

delete[] ylma;
delete[] vldr3;

if(max_size!=0)
Expand Down
12 changes: 4 additions & 8 deletions ABACUS.develop/source/src_lcao/gint_gamma_rho.cpp
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Expand Up @@ -31,8 +31,7 @@ void Gint_Gamma::cal_psir_ylm_rho(
int size, // number of atoms on this grid
int grid_index,
double delta_r, // delta_r of uniform grid
double** distance,
double* ylma,
double** distance,
int* at,
int* block_index,
int* block_iw,
Expand Down Expand Up @@ -90,6 +89,7 @@ void Gint_Gamma::cal_psir_ylm_rho(

cal_flag[ib][id]=1;

std::vector<double> ylma;
//if(distance[id] > GridT.orbital_rmax) continue;
// Ylm::get_ylm_real(this->nnn[it], this->dr[id], ylma);
if (distance[ib][id] < 1.0E-9) distance[ib][id] += 1.0E-9;
Expand Down Expand Up @@ -363,10 +363,7 @@ double Gint_Gamma::gamma_charge(void) // Peize Lin update OpenMP 2020.09.28
}

int *block_iw=new int[max_size]; // index of wave functions of each block;

double* ylma = new double[nnnmax]; // Ylm for each atom: [bxyz, nnnmax]
ZEROS(ylma, nnnmax);


double v1 = 0.0;
int* vindex=new int[pw.bxyz];
ZEROS(vindex, pw.bxyz);
Expand Down Expand Up @@ -399,7 +396,7 @@ double Gint_Gamma::gamma_charge(void) // Peize Lin update OpenMP 2020.09.28
if(size==0) continue;
this->setVindex(ncyz, ibx, jby, kbz, vindex);

this->cal_psir_ylm_rho(size, grid_index_thread, delta_r, distance, ylma,
this->cal_psir_ylm_rho(size, grid_index_thread, delta_r, distance,
at, block_index, block_iw, block_size,
cal_flag, psir_ylm);

Expand All @@ -411,7 +408,6 @@ double Gint_Gamma::gamma_charge(void) // Peize Lin update OpenMP 2020.09.28
}// i

delete[] vindex;
delete[] ylma;

delete[] block_iw;
//OUT(ofs_running, "block_iw deleted");
Expand Down
7 changes: 2 additions & 5 deletions ABACUS.develop/source/src_lcao/gint_gamma_vl.cpp
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Expand Up @@ -54,7 +54,6 @@ inline void cal_psir_ylm(
double*** dr, // dr[ bxyz ; atoms_on_this_big_cell; xyz ]
double** distance, // [ bxyz ; atoms_on_this_big_cell]
const Numerical_Orbital_Lm* pointer, // pointer for ORB.Phi[it].PhiLN
double* ylma, // spherical harmonic functions
int* colidx, // count total number of atomis orbitals
int* block_iw, // seems not belong to this subroutine
int* bsize, // ??
Expand Down Expand Up @@ -118,6 +117,7 @@ inline void cal_psir_ylm(

cal_flag[ib][id]=1;

std::vector<double> ylma;
//if(distance[id] > GridT.orbital_rmax) continue;
// Ylm::get_ylm_real(this->nnn[it], this->dr[id], ylma);
if (distance[ib][id] < 1.0E-9) distance[ib][id] += 1.0E-9;
Expand Down Expand Up @@ -511,8 +511,6 @@ void Gint_Gamma::gamma_vlocal(void) // Peize Lin update OpenMP 2020.09.27
//------------------------------------------------------
// spherical harmonic functions Ylm
//------------------------------------------------------
double* ylma=new double[nnnmax];
ZEROS(ylma, nnnmax);
double *vldr3=new double[pw.bxyz];
ZEROS(vldr3, pw.bxyz);
int* vindex=new int[pw.bxyz];
Expand Down Expand Up @@ -628,7 +626,7 @@ void Gint_Gamma::gamma_vlocal(void) // Peize Lin update OpenMP 2020.09.27
// compute atomic basis phi(r) with both radial and angular parts
//------------------------------------------------------------------
cal_psir_ylm(size, grid_index_thread, delta_r, phi, mt, dr,
distance, pointer, ylma, colidx, block_iw, bsize, psir_ylm, cal_flag);
distance, pointer, colidx, block_iw, bsize, psir_ylm, cal_flag);

//------------------------------------------------------------------
// calculate <phi_i|V|phi_j>
Expand Down Expand Up @@ -675,7 +673,6 @@ void Gint_Gamma::gamma_vlocal(void) // Peize Lin update OpenMP 2020.09.27
}
delete[] cal_flag;
delete[] vindex;
delete[] ylma;
delete[] vldr3;
delete[] block_iw;
delete[] psir_vlbr3;
Expand Down
5 changes: 2 additions & 3 deletions ABACUS.develop/source/src_lcao/gint_k.cpp
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Expand Up @@ -1150,8 +1150,7 @@ void Gint_k::set_ijk_atom(
double*** psir_ylm,
double*** dr,
bool** cal_flag,
double** distance,
double* ylma,
double** distance,
const double &delta_r)
{
const Numerical_Orbital_Lm* pointer;
Expand Down Expand Up @@ -1201,7 +1200,7 @@ void Gint_k::set_ijk_atom(

if (distance[ib][id] < 1.0E-9) distance[ib][id] += 1.0E-9;


std::vector<double> ylma;
Ylm::sph_harm ( ucell.atoms[it].nwl,
dr[ib][id][0] / distance[ib][id],
dr[ib][id][1] / distance[ib][id],
Expand Down
2 changes: 1 addition & 1 deletion ABACUS.develop/source/src_lcao/gint_k.h
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Expand Up @@ -85,7 +85,7 @@ class Gint_k : public Gint_k_init
// set the orbital/Ylm information on each real space grid.
void set_ijk_atom(const int &grid_index, const int &size,
double*** psir_ylm, double*** dr, bool** cal_flag,
double** distance, double* ylma, const double &delta_r);
double** distance, const double &delta_r);

//------------------------------------------------------
// in gint_k_vl.cpp
Expand Down
9 changes: 3 additions & 6 deletions ABACUS.develop/source/src_lcao/gint_k_rho.cpp
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Expand Up @@ -28,7 +28,7 @@ inline void setVindex(const int ncyz, const int ibx, const int jby, const int kb
}


inline void cal_psir_ylm(int size, int grid_index, double delta_r, double* ylma,
inline void cal_psir_ylm(int size, int grid_index, double delta_r,
int* at, int* uc, int* block_index, int* block_iw, int* block_size,
bool** cal_flag, double** psir_ylm)
{
Expand Down Expand Up @@ -84,6 +84,7 @@ inline void cal_psir_ylm(int size, int grid_index, double delta_r, double* ylma,

cal_flag[ib][id]=true;

std::vector<double> ylma;
//if(distance[id] > GridT.orbital_rmax) continue;
// Ylm::get_ylm_real(this->nnn[it], this->dr[id], ylma);
if (distance < 1.0E-9) distance += 1.0E-9;
Expand Down Expand Up @@ -381,7 +382,6 @@ void Gint_k::calculate_charge(void)
int *at;
int *uc;
int *block_index;
double* ylma;
int* vindex;
bool** cal_flag;
//int** AllOffset;
Expand All @@ -406,8 +406,6 @@ void Gint_k::calculate_charge(void)
{
nn = max(nn,(ucell.atoms[it].nwl+1)*(ucell.atoms[it].nwl+1));
}
ylma = new double[nn];
ZEROS(ylma, nn);

vindex = new int[pw.bxyz];
ZEROS(vindex, pw.bxyz);
Expand Down Expand Up @@ -442,7 +440,7 @@ void Gint_k::calculate_charge(void)
if(size==0) continue;
setVindex(ncyz, ibx, jby, kbz, vindex);
//timer::tick("Gint_k","cal_psir_ylm",'G');
cal_psir_ylm(size, grid_index, delta_r, ylma,
cal_psir_ylm(size, grid_index, delta_r,
at, uc, block_index, block_iw, block_size,
cal_flag, psir_ylm);
//timer::tick("Gint_k","cal_psir_ylm",'G');
Expand All @@ -468,7 +466,6 @@ void Gint_k::calculate_charge(void)
delete[] block_index;
delete[] cal_flag;

delete[] ylma;
delete[] vindex;
}

Expand Down
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