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maki49maki49
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rename the function
1 parent 8f001d8 commit 99d2643

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5 files changed

+52
-52
lines changed

5 files changed

+52
-52
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‎source/module_lr/AX/AX.h‎

Lines changed: 3 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -9,15 +9,15 @@ namespace LR
99
{
1010
enum MO_TYPE { OO, VO, VV };
1111
template<typename T>
12-
void cal_AX_forloop_serial(
12+
void ao_to_mo_forloop_serial(
1313
const std::vector<container::Tensor>& mat_ao,
1414
const psi::Psi<T>& coeff,
1515
const int& nocc,
1616
const int& nvirt,
1717
T* const mat_mo,
1818
MO_TYPE type = VO);
1919
template<typename T>
20-
void cal_AX_blas(
20+
void ao_to_mo_blas(
2121
const std::vector<container::Tensor>& mat_ao,
2222
const psi::Psi<T>& coeff,
2323
const int& nocc,
@@ -27,7 +27,7 @@ namespace LR
2727
MO_TYPE type = VO);
2828
#ifdef __MPI
2929
template<typename T>
30-
void cal_AX_pblas(
30+
void ao_to_mo_pblas(
3131
const std::vector<container::Tensor>& mat_ao,
3232
const Parallel_2D& pmat_ao,
3333
const psi::Psi<T>& coeff,

‎source/module_lr/AX/AX_parallel.cpp‎

Lines changed: 7 additions & 7 deletions
Original file line numberDiff line numberDiff line change
@@ -10,7 +10,7 @@ namespace LR
1010
// coeff: nao*nbands in para2d, nbands*nao in psi (row-para and constructed: nao)
1111
// X: nvirt*nocc in para2d, nocc*nvirt in psi (row-para and constructed: nvirt)
1212
template<>
13-
void cal_AX_pblas(
13+
void ao_to_mo_pblas(
1414
const std::vector<container::Tensor>& mat_ao,
1515
const Parallel_2D& pmat_ao,
1616
const psi::Psi<double>& coeff,
@@ -23,7 +23,7 @@ namespace LR
2323
const bool add_on,
2424
MO_TYPE type)
2525
{
26-
ModuleBase::TITLE("hamilt_lrtd", "cal_AX_pblas");
26+
ModuleBase::TITLE("hamilt_lrtd", "ao_to_mo_pblas");
2727
assert(pmat_ao.comm() == pcoeff.comm() && pmat_ao.comm() == pmat_mo.comm());
2828
assert(pmat_ao.blacs_ctxt == pcoeff.blacs_ctxt && pmat_ao.blacs_ctxt == pmat_mo.blacs_ctxt);
2929
assert(pmat_mo.get_local_size() > 0);
@@ -40,7 +40,7 @@ namespace LR
4040
LR_Util::setup_2d_division(pVc, pmat_ao.get_block_size(), naos, nmo1, pmat_ao.blacs_ctxt);
4141
for (int isk = 0;isk < nks;++isk)
4242
{
43-
const int ax_start = isk * pmat_mo.get_local_size();
43+
const int start = isk * pmat_mo.get_local_size();
4444
coeff.fix_k(isk);
4545

4646
//Vc
@@ -62,13 +62,13 @@ namespace LR
6262
pdgemm_(&transa, &transb, &nmo2, &nmo1, &naos,
6363
&alpha, coeff.get_pointer(), &i1, &imo2, pcoeff.desc,
6464
Vc.data<double>(), &i1, &i1, pVc.desc,
65-
&beta, mat_mo + ax_start, &i1, &i1, pmat_mo.desc);
65+
&beta, mat_mo + start, &i1, &i1, pmat_mo.desc);
6666

6767
}
6868
}
6969

7070
template<>
71-
void cal_AX_pblas(
71+
void ao_to_mo_pblas(
7272
const std::vector<container::Tensor>& mat_ao,
7373
const Parallel_2D& pmat_ao,
7474
const psi::Psi<std::complex<double>>& coeff,
@@ -98,7 +98,7 @@ namespace LR
9898
LR_Util::setup_2d_division(pVc, pmat_ao.get_block_size(), naos, nmo1, pmat_ao.blacs_ctxt);
9999
for (int isk = 0;isk < nks;++isk)
100100
{
101-
const int ax_start = isk * pmat_mo.get_local_size();
101+
const int start = isk * pmat_mo.get_local_size();
102102
coeff.fix_k(isk);
103103

104104
//Vc
@@ -120,7 +120,7 @@ namespace LR
120120
pzgemm_(&transa, &transb, &nmo2, &nmo1, &naos,
121121
&alpha, coeff.get_pointer(), &i1, &imo2, pcoeff.desc,
122122
Vc.data<std::complex<double>>(), &i1, &i1, pVc.desc,
123-
&beta, mat_mo + ax_start, &i1, &i1, pmat_mo.desc);
123+
&beta, mat_mo + start, &i1, &i1, pmat_mo.desc);
124124
}
125125
}
126126
}

‎source/module_lr/AX/AX_serial.cpp‎

Lines changed: 16 additions & 16 deletions
Original file line numberDiff line numberDiff line change
@@ -5,15 +5,15 @@
55
namespace LR
66
{
77
template<>
8-
void cal_AX_forloop_serial(
8+
void ao_to_mo_forloop_serial(
99
const std::vector<container::Tensor>& mat_ao,
1010
const psi::Psi<double>& coeff,
1111
const int& nocc,
1212
const int& nvirt,
1313
double* mat_mo,
1414
MO_TYPE type)
1515
{
16-
ModuleBase::TITLE("hamilt_lrtd", "cal_AX_forloop");
16+
ModuleBase::TITLE("hamilt_lrtd", "ao_to_mo_forloop_serial");
1717
const int nks = mat_ao.size();
1818
const int naos = coeff.get_nbasis();
1919
const int nmo1 = type == MO_TYPE::VV ? nvirt : nocc;
@@ -26,7 +26,7 @@ namespace LR
2626
for (int isk = 0;isk < nks;++isk)
2727
{
2828
coeff.fix_k(isk);
29-
const int ax_start = isk * nmo1 * nmo2;
29+
const int start = isk * nmo1 * nmo2;
3030
for (int p = 0;p < nmo1;++p)
3131
{
3232
for (int q = 0;q < nmo2;++q)
@@ -35,23 +35,23 @@ namespace LR
3535
{
3636
for (int mu = 0;mu < naos;++mu)
3737
{
38-
mat_mo[ax_start + p * nmo2 + q] += coeff(imo2 + q, mu) * mat_ao[isk].data<double>()[nu * naos + mu] * coeff(imo1 + p, nu);
38+
mat_mo[start + p * nmo2 + q] += coeff(imo2 + q, mu) * mat_ao[isk].data<double>()[nu * naos + mu] * coeff(imo1 + p, nu);
3939
}
4040
}
4141
}
4242
}
4343
}
4444
}
4545
template<>
46-
void cal_AX_forloop_serial(
46+
void ao_to_mo_forloop_serial(
4747
const std::vector<container::Tensor>& mat_ao,
4848
const psi::Psi<std::complex<double>>& coeff,
4949
const int& nocc,
5050
const int& nvirt,
5151
std::complex<double>* const mat_mo,
5252
MO_TYPE type)
5353
{
54-
ModuleBase::TITLE("hamilt_lrtd", "cal_AX_forloop");
54+
ModuleBase::TITLE("hamilt_lrtd", "ao_to_mo_forloop_serial");
5555
const int nks = mat_ao.size();
5656
const int naos = coeff.get_nbasis();
5757
const int nmo1 = type == MO_TYPE::VV ? nvirt : nocc;
@@ -64,7 +64,7 @@ namespace LR
6464
for (int isk = 0;isk < nks;++isk)
6565
{
6666
coeff.fix_k(isk);
67-
const int ax_start = isk * nmo1 * nmo2;
67+
const int start = isk * nmo1 * nmo2;
6868
for (int p = 0;p < nmo1;++p)
6969
{
7070
for (int q = 0;q < nmo2;++q)
@@ -73,15 +73,15 @@ namespace LR
7373
{
7474
for (int mu = 0;mu < naos;++mu)
7575
{
76-
mat_mo[ax_start + p * nmo2 + q] += std::conj(coeff(imo2 + q, mu)) * mat_ao[isk].data<std::complex<double>>()[nu * naos + mu] * coeff(imo1 + p, nu);
76+
mat_mo[start + p * nmo2 + q] += std::conj(coeff(imo2 + q, mu)) * mat_ao[isk].data<std::complex<double>>()[nu * naos + mu] * coeff(imo1 + p, nu);
7777
}
7878
}
7979
}
8080
}
8181
}
8282
}
8383
template<>
84-
void cal_AX_blas(
84+
void ao_to_mo_blas(
8585
const std::vector<container::Tensor>& mat_ao,
8686
const psi::Psi<double>& coeff,
8787
const int& nocc,
@@ -90,7 +90,7 @@ namespace LR
9090
const bool add_on,
9191
MO_TYPE type)
9292
{
93-
ModuleBase::TITLE("hamilt_lrtd", "cal_AX_blas");
93+
ModuleBase::TITLE("hamilt_lrtd", "ao_to_mo_blas");
9494
const int nks = mat_ao.size();
9595
const int naos = coeff.get_nbasis();
9696
const int nmo1 = type == MO_TYPE::VV ? nvirt : nocc;
@@ -101,7 +101,7 @@ namespace LR
101101
for (int isk = 0;isk < nks;++isk)
102102
{
103103
coeff.fix_k(isk);
104-
const int ax_start = isk * nmo1 * nmo2;
104+
const int start = isk * nmo1 * nmo2;
105105

106106
// Vc[naos*nocc]
107107
container::Tensor Vc(DAT::DT_DOUBLE, DEV::CpuDevice, { nmo1, naos });// (Vc)^T
@@ -118,11 +118,11 @@ namespace LR
118118
//mat_mo=coeff^TVc (nvirt major)
119119
dgemm_(&transa, &transb, &nmo2, &nmo1, &naos, &alpha,
120120
coeff.get_pointer(imo2), &naos, Vc.data<double>(), &naos, &beta,
121-
mat_mo + ax_start, &nmo2);
121+
mat_mo + start, &nmo2);
122122
}
123123
}
124124
template<>
125-
void cal_AX_blas(
125+
void ao_to_mo_blas(
126126
const std::vector<container::Tensor>& mat_ao,
127127
const psi::Psi<std::complex<double>>& coeff,
128128
const int& nocc,
@@ -131,7 +131,7 @@ namespace LR
131131
const bool add_on,
132132
MO_TYPE type)
133133
{
134-
ModuleBase::TITLE("hamilt_lrtd", "cal_AX_blas");
134+
ModuleBase::TITLE("hamilt_lrtd", "ao_to_mo_blas");
135135
const int nks = mat_ao.size();
136136
const int naos = coeff.get_nbasis();
137137
const int nmo1 = type == MO_TYPE::VV ? nvirt : nocc;
@@ -142,7 +142,7 @@ namespace LR
142142
for (int isk = 0;isk < nks;++isk)
143143
{
144144
coeff.fix_k(isk);
145-
const int ax_start = isk * nmo1 * nmo2;
145+
const int start = isk * nmo1 * nmo2;
146146

147147
// Vc[naos*nocc] (V is hermitian)
148148
container::Tensor Vc(DAT::DT_COMPLEX_DOUBLE, DEV::CpuDevice, { nmo1, naos });// (Vc)^T
@@ -159,7 +159,7 @@ namespace LR
159159
//mat_mo=coeff^\dagger Vc (nvirt major)
160160
zgemm_(&transa, &transb, &nmo2, &nmo1, &naos, &alpha,
161161
coeff.get_pointer(imo2), &naos, Vc.data<std::complex<double>>(), &naos, &beta,
162-
mat_mo + ax_start, &nmo2);
162+
mat_mo + start, &nmo2);
163163
}
164164
}
165165
}

‎source/module_lr/AX/test/AX_test.cpp‎

Lines changed: 24 additions & 24 deletions
Original file line numberDiff line numberDiff line change
@@ -79,12 +79,12 @@ TEST_F(AXTest, DoubleSerial)
7979
std::vector<container::Tensor> V(s.nks, container::Tensor(DAT::DT_DOUBLE, DEV::CpuDevice, { s.naos, s.naos }));
8080
set_rand(&c(0, 0, 0), size_c);
8181
for (auto& v : V) { set_rand(v.data<double>(), size_v); }
82-
LR::cal_AX_forloop_serial(V, c, s.nocc, s.nvirt, &vo_for(istate, 0, 0));
83-
LR::cal_AX_blas(V, c, s.nocc, s.nvirt, &vo_blas(istate, 0, 0), false);
84-
LR::cal_AX_forloop_serial(V, c, s.nocc, s.nvirt, &oo_for(istate, 0, 0), LR::MO_TYPE::OO);
85-
LR::cal_AX_blas(V, c, s.nocc, s.nvirt, &oo_blas(istate, 0, 0), false, LR::MO_TYPE::OO);
86-
LR::cal_AX_forloop_serial(V, c, s.nocc, s.nvirt, &vv_for(istate, 0, 0), LR::MO_TYPE::VV);
87-
LR::cal_AX_blas(V, c, s.nocc, s.nvirt, &vv_blas(istate, 0, 0), false, LR::MO_TYPE::VV);
82+
LR::ao_to_mo_forloop_serial(V, c, s.nocc, s.nvirt, &vo_for(istate, 0, 0));
83+
LR::ao_to_mo_blas(V, c, s.nocc, s.nvirt, &vo_blas(istate, 0, 0), false);
84+
LR::ao_to_mo_forloop_serial(V, c, s.nocc, s.nvirt, &oo_for(istate, 0, 0), LR::MO_TYPE::OO);
85+
LR::ao_to_mo_blas(V, c, s.nocc, s.nvirt, &oo_blas(istate, 0, 0), false, LR::MO_TYPE::OO);
86+
LR::ao_to_mo_forloop_serial(V, c, s.nocc, s.nvirt, &vv_for(istate, 0, 0), LR::MO_TYPE::VV);
87+
LR::ao_to_mo_blas(V, c, s.nocc, s.nvirt, &vv_blas(istate, 0, 0), false, LR::MO_TYPE::VV);
8888
}
8989
check_eq(&vo_for(0, 0, 0), &vo_blas(0, 0, 0), nstate * s.nks * s.nocc * s.nvirt);
9090
check_eq(&oo_for(0, 0, 0), &oo_blas(0, 0, 0), nstate * s.nks * s.nocc * s.nocc);
@@ -111,12 +111,12 @@ TEST_F(AXTest, ComplexSerial)
111111
std::vector<container::Tensor> V(s.nks, container::Tensor(DAT::DT_COMPLEX_DOUBLE, DEV::CpuDevice, { s.naos, s.naos }));
112112
set_rand(&c(0, 0, 0), size_c);
113113
for (auto& v : V) { set_rand(v.data<std::complex<double>>(), size_v); }
114-
LR::cal_AX_forloop_serial(V, c, s.nocc, s.nvirt, &vo_for(istate, 0, 0));
115-
LR::cal_AX_blas(V, c, s.nocc, s.nvirt, &vo_blas(istate, 0, 0), false);
116-
LR::cal_AX_forloop_serial(V, c, s.nocc, s.nvirt, &oo_for(istate, 0, 0), LR::MO_TYPE::OO);
117-
LR::cal_AX_blas(V, c, s.nocc, s.nvirt, &oo_blas(istate, 0, 0), false, LR::MO_TYPE::OO);
118-
LR::cal_AX_forloop_serial(V, c, s.nocc, s.nvirt, &vv_for(istate, 0, 0), LR::MO_TYPE::VV);
119-
LR::cal_AX_blas(V, c, s.nocc, s.nvirt, &vv_blas(istate, 0, 0), false, LR::MO_TYPE::VV);
114+
LR::ao_to_mo_forloop_serial(V, c, s.nocc, s.nvirt, &vo_for(istate, 0, 0));
115+
LR::ao_to_mo_blas(V, c, s.nocc, s.nvirt, &vo_blas(istate, 0, 0), false);
116+
LR::ao_to_mo_forloop_serial(V, c, s.nocc, s.nvirt, &oo_for(istate, 0, 0), LR::MO_TYPE::OO);
117+
LR::ao_to_mo_blas(V, c, s.nocc, s.nvirt, &oo_blas(istate, 0, 0), false, LR::MO_TYPE::OO);
118+
LR::ao_to_mo_forloop_serial(V, c, s.nocc, s.nvirt, &vv_for(istate, 0, 0), LR::MO_TYPE::VV);
119+
LR::ao_to_mo_blas(V, c, s.nocc, s.nvirt, &vv_blas(istate, 0, 0), false, LR::MO_TYPE::VV);
120120
}
121121
check_eq(&vo_for(0, 0, 0), &vo_blas(0, 0, 0), nstate * s.nks * s.nocc * s.nvirt);
122122
check_eq(&oo_for(0, 0, 0), &oo_blas(0, 0, 0), nstate * s.nks * s.nocc * s.nocc);
@@ -161,9 +161,9 @@ TEST_F(AXTest, DoubleParallel)
161161
set_rand(V.at(isk).data<double>(), pV.get_local_size());
162162
set_rand(&c(isk, 0, 0), pc.get_local_size());
163163
}
164-
LR::cal_AX_pblas(V, pV, c, pc, s.naos, s.nocc, s.nvirt, pvo, &vo_pblas_loc(istate, 0, 0), false);
165-
LR::cal_AX_pblas(V, pV, c, pc, s.naos, s.nocc, s.nvirt, poo, &oo_pblas_loc(istate, 0, 0), false, LR::MO_TYPE::OO);
166-
LR::cal_AX_pblas(V, pV, c, pc, s.naos, s.nocc, s.nvirt, pvv, &vv_pblas_loc(istate, 0, 0), false, LR::MO_TYPE::VV);
164+
LR::ao_to_mo_pblas(V, pV, c, pc, s.naos, s.nocc, s.nvirt, pvo, &vo_pblas_loc(istate, 0, 0), false);
165+
LR::ao_to_mo_pblas(V, pV, c, pc, s.naos, s.nocc, s.nvirt, poo, &oo_pblas_loc(istate, 0, 0), false, LR::MO_TYPE::OO);
166+
LR::ao_to_mo_pblas(V, pV, c, pc, s.naos, s.nocc, s.nvirt, pvv, &vv_pblas_loc(istate, 0, 0), false, LR::MO_TYPE::VV);
167167
// gather AX and output
168168
for (int isk = 0;isk < s.nks;++isk)
169169
{
@@ -183,13 +183,13 @@ TEST_F(AXTest, DoubleParallel)
183183
if (my_rank == 0)
184184
{
185185
psi::Psi<double> vo_full_istate(s.nks, 1, s.nocc * s.nvirt, nullptr, false);
186-
LR::cal_AX_blas(V_full, c_full, s.nocc, s.nvirt, &vo_full_istate(0, 0, 0), false);
186+
LR::ao_to_mo_blas(V_full, c_full, s.nocc, s.nvirt, &vo_full_istate(0, 0, 0), false);
187187
check_eq(&vo_full_istate(0, 0, 0), &vo_gather(istate, 0, 0), s.nks * s.nocc * s.nvirt);
188188
psi::Psi<double> oo_full_istate(s.nks, 1, s.nocc * s.nocc, nullptr, false);
189-
LR::cal_AX_blas(V_full, c_full, s.nocc, s.nvirt, &oo_full_istate(0, 0, 0), false, LR::MO_TYPE::OO);
189+
LR::ao_to_mo_blas(V_full, c_full, s.nocc, s.nvirt, &oo_full_istate(0, 0, 0), false, LR::MO_TYPE::OO);
190190
check_eq(&oo_full_istate(0, 0, 0), &oo_gather(istate, 0, 0), s.nks * s.nocc * s.nocc);
191191
psi::Psi<double> vv_full_istate(s.nks, 1, s.nvirt * s.nvirt, nullptr, false);
192-
LR::cal_AX_blas(V_full, c_full, s.nocc, s.nvirt, &vv_full_istate(0, 0, 0), false, LR::MO_TYPE::VV);
192+
LR::ao_to_mo_blas(V_full, c_full, s.nocc, s.nvirt, &vv_full_istate(0, 0, 0), false, LR::MO_TYPE::VV);
193193
check_eq(&vv_full_istate(0, 0, 0), &vv_gather(istate, 0, 0), s.nks * s.nvirt * s.nvirt);
194194
}
195195
}
@@ -227,9 +227,9 @@ TEST_F(AXTest, ComplexParallel)
227227
set_rand(V.at(isk).data<std::complex<double>>(), pV.get_local_size());
228228
set_rand(&c(isk, 0, 0), pc.get_local_size());
229229
}
230-
LR::cal_AX_pblas(V, pV, c, pc, s.naos, s.nocc, s.nvirt, pvo, &vo_pblas_loc(istate, 0, 0), false);
231-
LR::cal_AX_pblas(V, pV, c, pc, s.naos, s.nocc, s.nvirt, poo, &oo_pblas_loc(istate, 0, 0), false, LR::MO_TYPE::OO);
232-
LR::cal_AX_pblas(V, pV, c, pc, s.naos, s.nocc, s.nvirt, pvv, &vv_pblas_loc(istate, 0, 0), false, LR::MO_TYPE::VV);
230+
LR::ao_to_mo_pblas(V, pV, c, pc, s.naos, s.nocc, s.nvirt, pvo, &vo_pblas_loc(istate, 0, 0), false);
231+
LR::ao_to_mo_pblas(V, pV, c, pc, s.naos, s.nocc, s.nvirt, poo, &oo_pblas_loc(istate, 0, 0), false, LR::MO_TYPE::OO);
232+
LR::ao_to_mo_pblas(V, pV, c, pc, s.naos, s.nocc, s.nvirt, pvv, &vv_pblas_loc(istate, 0, 0), false, LR::MO_TYPE::VV);
233233

234234
// gather AX and output
235235
for (int isk = 0;isk < s.nks;++isk)
@@ -250,13 +250,13 @@ TEST_F(AXTest, ComplexParallel)
250250
if (my_rank == 0)
251251
{
252252
psi::Psi<std::complex<double>> vo_full_istate(s.nks, 1, s.nocc * s.nvirt, nullptr, false);
253-
LR::cal_AX_blas(V_full, c_full, s.nocc, s.nvirt, &vo_full_istate(0, 0, 0), false);
253+
LR::ao_to_mo_blas(V_full, c_full, s.nocc, s.nvirt, &vo_full_istate(0, 0, 0), false);
254254
check_eq(&vo_full_istate(0, 0, 0), &vo_gather(istate, 0, 0), s.nks * s.nocc * s.nvirt);
255255
psi::Psi<std::complex<double>> oo_full_istate(s.nks, 1, s.nocc * s.nocc, nullptr, false);
256-
LR::cal_AX_blas(V_full, c_full, s.nocc, s.nocc, &oo_full_istate(0, 0, 0), false, LR::MO_TYPE::OO);
256+
LR::ao_to_mo_blas(V_full, c_full, s.nocc, s.nocc, &oo_full_istate(0, 0, 0), false, LR::MO_TYPE::OO);
257257
check_eq(&oo_full_istate(0, 0, 0), &oo_gather(istate, 0, 0), s.nks * s.nocc * s.nocc);
258258
psi::Psi<std::complex<double>> vv_full_istate(s.nks, 1, s.nvirt * s.nvirt, nullptr, false);
259-
LR::cal_AX_blas(V_full, c_full, s.nocc, s.nvirt, &vv_full_istate(0, 0, 0), false, LR::MO_TYPE::VV);
259+
LR::ao_to_mo_blas(V_full, c_full, s.nocc, s.nvirt, &vv_full_istate(0, 0, 0), false, LR::MO_TYPE::VV);
260260
check_eq(&vv_full_istate(0, 0, 0), &vv_gather(istate, 0, 0), s.nks * s.nvirt * s.nvirt);
261261
}
262262
}

‎source/module_lr/operator_casida/operator_lr_hxc.cpp‎

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -43,9 +43,9 @@ namespace LR
4343

4444
// 5. [AX]^{Hxc}_{ai}=\sum_{\mu,\nu}c^*_{a,\mu,}V^{Hxc}_{\mu,\nu}c_{\nu,i}
4545
#ifdef __MPI
46-
cal_AX_pblas(v_hxc_2d, this->pmat, psil_ks, this->pc, naos, nocc[sl], nvirt[sl], this->pX[sl], hpsi);
46+
ao_to_mo_pblas(v_hxc_2d, this->pmat, psil_ks, this->pc, naos, nocc[sl], nvirt[sl], this->pX[sl], hpsi);
4747
#else
48-
cal_AX_blas(v_hxc_2d, psil_ks, nocc[sl], nvirt[sl], hpsi);
48+
ao_to_mo_blas(v_hxc_2d, psil_ks, nocc[sl], nvirt[sl], hpsi);
4949
#endif
5050
}
5151

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