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Merged
mohanchen merged 3 commits into from
Apr 2, 2021
Merged

Merge #12

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bc6b231
modify h_psi to make it able to calculate all bands in one time
Qianruipku Mar 31, 2021
bc6f3ab
fix a bug in schmit_orth which results from commit e647aa9
Qianruipku Apr 1, 2021
d774dfd
Merge
Qianruipku Apr 2, 2021
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1 change: 1 addition & 0 deletions ABACUS.develop/source/src_global/sph_bessel_recursive.h
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Original file line number Diff line number Diff line change
Expand Up @@ -7,6 +7,7 @@
#define SPH_BESSEL_RECURSIVE_H

#include<vector>
#include"stddef.h"

class Sph_Bessel_Recursive
{
Expand Down
40 changes: 20 additions & 20 deletions ABACUS.develop/source/src_pw/diago_cg.cpp
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Expand Up @@ -444,7 +444,7 @@ void Diago_CG::schmit_orth
//qianrui replace 2021-3-15
char trans2='N';
zgemv_(&trans2,&dim,&m,&NEG_ONE,psi.c,&dmx,lagrange,&inc,&ONE,psi_m,&inc);
psi_norm -= ddot_real(m,lagrange,lagrange);
psi_norm -= ddot_real(m,lagrange,lagrange,false);
//======================================================================
/*for (int j = 0; j < m; j++)
{
Expand Down Expand Up @@ -486,23 +486,8 @@ double Diago_CG::ddot_real
(
const int &dim,
const complex<double>* psi_L,
const complex<double>* psi_R
)
{
complex<double> result(0,0);
for (int i=0;i<dim;i++)
{
result += conj( psi_L[i] ) * psi_R[i];
}
Parallel_Reduce::reduce_complex_double_pool( result );
return result.real();
}

complex<double> Diago_CG::ddot
(
const int & dim,
const complex<double> * psi_L,
const complex<double> * psi_R
const complex<double>* psi_R,
const bool reduce
)
{
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
Expand All @@ -513,7 +498,7 @@ complex<double> Diago_CG::ddot
pL=(double *)psi_L;
pR=(double *)psi_R;
double result=LapackConnector::dot(dim2,pL,1,pR,1);
Parallel_Reduce::reduce_double_pool( result );
if(reduce) Parallel_Reduce::reduce_double_pool( result );
return result;
//======================================================================
/*complex<double> result(0,0);
Expand All @@ -524,8 +509,23 @@ complex<double> Diago_CG::ddot
Parallel_Reduce::reduce_complex_double_pool( result );
return result.real();*/
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
} // end of ddot
}

complex<double> Diago_CG::ddot
(
const int & dim,
const complex<double> * psi_L,
const complex<double> * psi_R
)
{
complex<double> result(0, 0);
for (int i = 0; i < dim ; i++)
{
result += conj(psi_L[i]) * psi_R[i] ;
}
Parallel_Reduce::reduce_complex_double_pool( result );
return result;
} // end of ddot

// this return <psi(m)|psik>
complex<double> Diago_CG::ddot
Expand Down
4 changes: 3 additions & 1 deletion ABACUS.develop/source/src_pw/diago_cg.h
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Expand Up @@ -15,13 +15,15 @@ class Diago_CG
static double ddot_real(
const int & dim,
const complex<double>* psi_L,
const complex<double>* psi_R) ;
const complex<double>* psi_R,
const bool reduce = true) ;

static complex<double> ddot(
const int & dim,
const complex<double>* psi_L,
const complex<double>* psi_R ) ;


static complex<double> ddot(
const int & dim,
const ComplexMatrix &psi,
Expand Down
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