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source/module_hamilt_lcao/module_gint/gint.h

Lines changed: 10 additions & 19 deletions
Original file line numberDiff line numberDiff line change
@@ -133,35 +133,26 @@ class Gint {
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134134
//! calculate local potential contribution to the Hamiltonian
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//! na_grid: how many atoms on this (i,j,k) grid
136-
//! block_iw: dim is [na_grid], index of wave function for each block
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//! block_size: dim is [block_size], number of columns of a band
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//! block_index: dim is [na_grid+1], total number of atomic orbitals
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//! grid_index: index of grid group, for tracing iat
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//! cal_flag: dim is [bxyz][na_grid], whether the atom-grid distance is larger than cutoff
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//! psir_ylm: dim is [bxyz][LD_pool]
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//! psir_vlbr3: dim is [bxyz][LD_pool]
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//! hR: HContainer for storing the <phi_0|V|phi_R> matrix elements
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145143
void cal_meshball_vlocal(
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const int na_grid,
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const int LD_pool,
148-
const int* const
149-
block_size, // block_size[na_grid], number of columns of a band
150-
const int* const block_index, // block_index[na_grid+1], count total
151-
// number of atomis orbitals
152-
const int grid_index, // index of grid group, for tracing iat
153-
const bool* const* const
154-
cal_flag, // cal_flag[bxyz][na_grid], whether the atom-grid
155-
// distance is larger than cutoff
156-
const double* const* const psir_ylm, // psir_ylm[bxyz][LD_pool]
157-
const double* const* const psir_vlbr3, // psir_vlbr3[bxyz][LD_pool]
158-
hamilt::HContainer<double>* hR); // HContainer for storing the <phi_0 |
159-
// V | phi_R> matrix element.
160-
161-
//------------------------------------------------------
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// in gint_fvl.cpp
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//------------------------------------------------------
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// calculate vl contributuion to force & stress via grid integrals
146+
const int* const block_size,
147+
const int* const block_index,
148+
const int grid_index,
149+
const bool* const* const cal_flag,
150+
const double* const* const psir_ylm,
151+
const double* const* const psir_vlbr3,
152+
hamilt::HContainer<double>* hR);
153+
154+
//! in gint_fvl.cpp
155+
//! calculate vl contributuion to force & stress via grid integrals
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void gint_kernel_force(const int na_grid,
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const int grid_index,
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const double delta_r,

source/module_hamilt_lcao/module_gint/mult_psi_dmr.cpp

Lines changed: 1 addition & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -73,9 +73,7 @@ void mult_psi_DMR(
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const int iat2 = gt.which_atom[bcell2];
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const int id2 = gt.which_unitcell[bcell2];
7575

76-
//---------------
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// get cell R2, this step is redundant in gamma_only case.
78-
//---------------
76+
//! get cell R2, this step is redundant in gamma_only case.
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const ModuleBase::Vector3<int> r2 = gt.get_ucell_coords(id2);
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8179
// get AtomPair

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