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Commit d6fd782

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author
wenfei-li
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gint : unify a little bit gint_k_vl
1 parent fb41bfc commit d6fd782

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8 files changed

+136
-389
lines changed

8 files changed

+136
-389
lines changed

source/src_lcao/CMakeLists.txt

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@@ -30,7 +30,6 @@ list(APPEND objects
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dftu_relax.cpp
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dftu_yukawa.cpp
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gint_gamma.cpp
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gint_gamma_common.cpp
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gint_gamma_env.cpp
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gint_gamma_fvl.cpp
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gint_gamma_mull.cpp

source/src_lcao/gint_gamma.h

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@@ -167,10 +167,6 @@ class Gint_Gamma
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ModuleBase::matrix &stress
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);
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// extract the local potentials.
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// vldr3[GlobalC::pw.bxyz]
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double* get_vldr3(const double* const vlocal, const int ncyz, const int ibx, const int jby, const int kbz) const;
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void vl_grid_to_2D(const Gint_Tools::Array_Pool<double>& GridVlocal, LCAO_Matrix& lm);
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};
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source/src_lcao/gint_gamma_common.cpp

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This file was deleted.

source/src_lcao/gint_gamma_fvl.cpp

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@@ -86,7 +86,7 @@ void Gint_Gamma::gamma_force_new(const double*const*const DM, const double*const
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dpsir_ylm_z.ptr_2D
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);
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double *vldr3 = this->get_vldr3(vlocal, ncyz, ibx, jby, kbz);
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double *vldr3 = Gint_Tools::get_vldr3(vlocal, ncyz, ibx, jby, kbz, this->vfactor);
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const Gint_Tools::Array_Pool<double> psir_vlbr3 = Gint_Tools::get_psir_vlbr3(na_grid, LD_pool, block_index, cal_flag, vldr3, psir_ylm.ptr_2D);
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const Gint_Tools::Array_Pool<double> psir_vlbr3_DM = Gint_Tools::get_psir_vlbr3_DM(na_grid, LD_pool, block_iw, block_size, block_index, cal_flag, psir_vlbr3.ptr_2D, DM);
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source/src_lcao/gint_gamma_vl.cpp

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@@ -339,7 +339,7 @@ Gint_Tools::Array_Pool<double> Gint_Gamma::gamma_vlocal(const double*const vloca
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//------------------------------------------------------------------
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// extract the local potentials.
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//------------------------------------------------------------------
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double *vldr3 = this->get_vldr3(vlocal, ncyz, ibx, jby, kbz);
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double *vldr3 = Gint_Tools::get_vldr3(vlocal, ncyz, ibx, jby, kbz, this->vfactor);
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const Gint_Tools::Array_Pool<double> psir_vlbr3 = Gint_Tools::get_psir_vlbr3(
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na_grid, LD_pool, block_index, cal_flag, vldr3, psir_ylm.ptr_2D);

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