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dyzhengdyzheng
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Merge pull request #894 from wenfei-li/develop
Gint : 1. remove obsolete code; 2. t1<=t2 to iat1<=iat2 in cal_pvpR_reduced
2 parents aa1bb69 + fcd593c commit 0d2bbd1

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5 files changed

+18
-392
lines changed

5 files changed

+18
-392
lines changed

‎source/src_lcao/FORCE_k.cpp‎

Lines changed: 1 addition & 5 deletions
Original file line numberDiff line numberDiff line change
@@ -1139,11 +1139,7 @@ void Force_LCAO_k::cal_fvl_dphi_k(
11391139
// fvl_dphi can not be set to zero here if Vna is used
11401140
if(isstress||isforce)
11411141
{
1142-
this->UHM->GK.svl_k_RealSpace(isforce, isstress, fvl_dphi,svl_dphi,GlobalC::pot.vr_eff1);
1143-
}
1144-
else if(isforce)
1145-
{
1146-
this->UHM->GK.fvl_k_RealSpace(fvl_dphi,GlobalC::pot.vr_eff1);
1142+
this->UHM->GK.fvl_k_RealSpace(isforce, isstress, fvl_dphi,svl_dphi,GlobalC::pot.vr_eff1);
11471143
}
11481144
}
11491145

‎source/src_lcao/gint_k.cpp‎

Lines changed: 2 additions & 179 deletions
Original file line numberDiff line numberDiff line change
@@ -86,188 +86,11 @@ void Gint_k::destroy_pvpR(void)
8686
return;
8787
}
8888

89-
90-
91-
92-
9389
// fold the <phi | vl |dphi(R)> * DM(R) to
9490
// calculate the force.
95-
void Gint_k::folding_force(
96-
ModuleBase::matrix& fvl_dphi,
97-
double* pvdpx,
98-
double* pvdpy,
99-
double* pvdpz)
100-
{
101-
ModuleBase::TITLE("Gint_k","folding_force");
102-
ModuleBase::timer::tick("Gint_k","folding_force");
103-
104-
//xiaohui modify 2013-12-17, test
105-
// assert(GlobalC::GridT.lgd > 0); //mohan add 2012-06-10
106-
107-
// mohan add 2014-01-20
108-
const int lgd = GlobalC::GridT.lgd;
109-
110-
double** ppx;
111-
double** ppy;
112-
double** ppz;
113-
114-
if(GlobalC::GridT.lgd>0)
115-
{
116-
ppx = new double*[lgd];
117-
ppy = new double*[lgd];
118-
ppz = new double*[lgd];
119-
for(int i=0; i<lgd; i++)
120-
{
121-
ppx[i] = new double[lgd];
122-
ppy[i] = new double[lgd];
123-
ppz[i] = new double[lgd];
124-
ModuleBase::GlobalFunc::ZEROS( ppx[i], lgd);
125-
ModuleBase::GlobalFunc::ZEROS( ppy[i], lgd);
126-
ModuleBase::GlobalFunc::ZEROS( ppz[i], lgd);
127-
}
128-
}
129-
130-
ModuleBase::Vector3<double> tau1, dtau;
131-
for(int T1=0; T1<GlobalC::ucell.ntype; ++T1)
132-
{
133-
Atom* atom1 = &GlobalC::ucell.atoms[T1];
134-
for(int I1=0; I1< atom1->na; ++I1)
135-
{
136-
const int iat = GlobalC::ucell.itia2iat(T1,I1);
137-
if(GlobalC::GridT.in_this_processor[iat])
138-
{
139-
assert( lgd > 0 );
140-
141-
const int start1 = GlobalC::ucell.itiaiw2iwt(T1, I1, 0);
142-
// get the start positions of elements.
143-
const int DM_start = GlobalC::GridT.nlocstartg[iat];
144-
// get the coordinates of adjacent atoms.
145-
tau1 = atom1->tau[I1];
146-
//GlobalC::GridD.Find_atom(tau1);
147-
GlobalC::GridD.Find_atom(GlobalC::ucell, tau1, T1, I1);
148-
// search for the adjacent atoms.
149-
int nad = 0;
150-
for (int ad = 0; ad < GlobalC::GridD.getAdjacentNum()+1; ++ad)
151-
{
152-
// get iat2
153-
const int T2 = GlobalC::GridD.getType(ad);
154-
const int I2 = GlobalC::GridD.getNatom(ad);
155-
const int iat2 = GlobalC::ucell.itia2iat(T2, I2);
156-
if(GlobalC::GridT.in_this_processor[iat2])
157-
{
158-
Atom* atom2 = &GlobalC::ucell.atoms[T2];
159-
dtau = GlobalC::GridD.getAdjacentTau(ad) - tau1;
160-
double distance = dtau.norm() * GlobalC::ucell.lat0;
161-
double rcut = GlobalC::ORB.Phi[T1].getRcut() + GlobalC::ORB.Phi[T2].getRcut();
162-
if(distance < rcut)
163-
{
164-
const int start2 = GlobalC::ucell.itiaiw2iwt(T2, I2, 0);
165-
int ixxx = DM_start + GlobalC::GridT.find_R2st[iat][nad];
166-
for(int iw=0; iw<atom1->nw; iw++)
167-
{
168-
const int iw_all = start1+iw;
169-
const int iw_local = GlobalC::GridT.trace_lo[iw_all];
170-
// iw1_lo
171-
double *vijx = ppx[iw_local];
172-
double *vijy = ppy[iw_local];
173-
double *vijz = ppz[iw_local];
174-
175-
double *vRx = &pvdpx[ixxx]; //just fold R to normal matrix.
176-
double *vRy = &pvdpy[ixxx];
177-
double *vRz = &pvdpz[ixxx];
178-
179-
int* iw2_lo = &GlobalC::GridT.trace_lo[start2];
180-
int* iw2_end = iw2_lo + atom2->nw;
181-
182-
for(; iw2_lo<iw2_end; ++iw2_lo, ++vRx, ++vRy, ++vRz)
183-
{
184-
vijx[iw2_lo[0]] += vRx[0] ;
185-
vijy[iw2_lo[0]] += vRy[0] ;
186-
vijz[iw2_lo[0]] += vRz[0] ;
187-
}
188-
ixxx += atom2->nw;
189-
}
190-
++nad;
191-
}//end distance<rcut
192-
}
193-
}//end ad
194-
}
195-
}//end ia
196-
}//end it
197-
198-
199-
200-
double* tmp = new double[GlobalV::NLOCAL*3];
201-
for(int i=0; i<GlobalV::NLOCAL; ++i)
202-
{
203-
ModuleBase::GlobalFunc::ZEROS(tmp, 3*GlobalV::NLOCAL);
204-
const int mug = GlobalC::GridT.trace_lo[i];
205-
// if the row element is on this processor
206-
if(mug>=0)
207-
{
208-
//GlobalV::ofs_running << " i=" << i << " mug=" << mug << std::endl;
209-
for(int j=0; j<GlobalV::NLOCAL; ++j)
210-
{
211-
const int nug = GlobalC::GridT.trace_lo[j];
212-
// if the col element is on this processor
213-
if(nug>=0)
214-
{
215-
// if(mug<nug)
216-
// {
217-
const int index = 3*j;
218-
tmp[index] = ppx[mug][nug];
219-
tmp[index+1] = ppy[mug][nug];
220-
tmp[index+2] = ppz[mug][nug];
221-
// }
222-
// else
223-
// {
224-
// tmpx[j] = 0.0;
225-
// tmpy[j] = 0.0;
226-
// tmpz[j] = 0.0;
227-
// }
228-
}
229-
}
230-
}
231-
// collect the matrix after folding.
232-
Parallel_Reduce::reduce_double_pool( tmp, GlobalV::NLOCAL*3 );
233-
for (int j=0; j<GlobalV::NLOCAL; j++)
234-
{
235-
if (!this->LM->ParaV->in_this_processor(i,j))
236-
{
237-
continue;
238-
}
239-
const int iat = GlobalC::ucell.iwt2iat[i];
240-
const int index = 3*j;
241-
fvl_dphi(iat,0) += 2.0*tmp[index];
242-
fvl_dphi(iat,1) += 2.0*tmp[index+1];
243-
fvl_dphi(iat,2) += 2.0*tmp[index+2];
244-
}
245-
}
246-
delete[] tmp;
247-
248-
// mohan add 2014-01-20
249-
if(GlobalC::GridT.lgd > 0)
250-
{
251-
//-------------------------
252-
// delete the tmp matrix.
253-
//-------------------------
254-
for(int i=0; i<GlobalC::GridT.lgd; i++)
255-
{
256-
delete[] ppx[i];
257-
delete[] ppy[i];
258-
delete[] ppz[i];
259-
}
260-
delete[] ppx;
261-
delete[] ppy;
262-
delete[] ppz;
263-
}
264-
ModuleBase::timer::tick("Gint_k","folding_force");
265-
return;
266-
}
267-
26891
// fold the <phi | vl * R_beta|dphi(R_alpha)> * DM(R) to
26992
// calculate the stress.
270-
void Gint_k::folding_stress(
93+
void Gint_k::folding_force(
27194
const bool isforce,
27295
const bool isstress,
27396
ModuleBase::matrix& fvl_dphi,
@@ -282,7 +105,7 @@ void Gint_k::folding_stress(
282105
double* pvdp13,
283106
double* pvdp23)
284107
{
285-
ModuleBase::TITLE("Gint_k","folding_stress");
108+
ModuleBase::TITLE("Gint_k","folding_force");
286109
if(!isforce&&!isstress) return;
287110

288111
const int lgd = GlobalC::GridT.lgd;

‎source/src_lcao/gint_k.h‎

Lines changed: 9 additions & 14 deletions
Original file line numberDiff line numberDiff line change
@@ -69,15 +69,9 @@ class Gint_k : public Gint_k_init
6969

7070
// folding the < dphi_0 | V | phi_R> matrix to
7171
// < dphi_0i | V | phi_0j>
72-
void folding_force(
73-
ModuleBase::matrix& fvl_dphi,
74-
double* pvdpx,
75-
double* pvdpy,
76-
double* pvdpz);//mohan add 2012-1-6
77-
7872
// folding the < dphi_0 | V * R_beta | phi_R> matrix
7973
// < dphi_0i | V | phi_0j>
80-
void folding_stress(
74+
void folding_force(
8175
const bool isforce,
8276
const bool isstress,
8377
ModuleBase::matrix& fvl_dphi,
@@ -90,7 +84,9 @@ class Gint_k : public Gint_k_init
9084
double* pvdp33,
9185
double* pvdp12,
9286
double* pvdp13,
93-
double* pvdp23);//zhengdy add 2016-10-18
87+
double* pvdp23);
88+
//mohan add 2012-1-6
89+
//zhengdy add 2016-10-18
9490

9591
//------------------------------------------------------
9692
// in gint_k_rho.cpp
@@ -101,17 +97,16 @@ class Gint_k : public Gint_k_init
10197
//------------------------------------------------------
10298
// in gint_k_fvl.cpp
10399
//------------------------------------------------------
104-
// calculate the force (many k-points).
105-
void fvl_k_RealSpace(
106-
ModuleBase::matrix& fvl_dphi,
107-
const double* vl);//mohan add 2011-06-19
100+
// calculate force & stress (many k-points).
108101

109-
void svl_k_RealSpace(
102+
void fvl_k_RealSpace(
110103
const bool isforce,
111104
const bool isstress,
112105
ModuleBase::matrix& fvl_dphi,
113106
ModuleBase::matrix& svl_dphi,
114-
const double* vl);//zhengdy add 2016-10-18
107+
const double* vl);
108+
//mohan add 2011-06-19
109+
//zhengdy add 2016-10-18
115110

116111
private:
117112

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