Use gint_kernel_vlocal() function with an incorrect list of arguments

[LiuXiaohui123321]

In the code, the gint_kernel_vlocal() function is called with arguments list like this,

abacus-develop/source/module_hamilt_lcao/module_gint/gint.cpp

Line 350 in 8942b47

this->gint_kernel_vlocal(na_grid, grid_index, delta_r, vldr3, LD_pool, ucell, nullptr);

but the function is defined with arguments list here,

abacus-develop/source/module_hamilt_lcao/module_gint/gint.h

Lines 73 to 80 in 8942b47

	void gint_kernel_vlocal(const int na_grid,
	const int grid_index,
	const double delta_r,
	double* vldr3,
	const int LD_pool,
	double* pvpR_reduced,
	const UnitCell& ucell,
	hamilt::HContainer<double>* hR = nullptr);

As we see, the arguments list above doesn't match the one here, and it looks like it's lack of the pvpR_reduced item.

There are several other similar problems in the code,

• abacus-develop/source/module_hamilt_lcao/module_gint/gint.cpp

  Lines 354 to 360 in 8942b47

  	this->gint_kernel_vlocal(na_grid,
  	grid_index,
  	delta_r,
  	vldr3,
  	LD_pool,
  	ucell,
  	this->pvpR_reduced[inout->ispin]);

• abacus-develop/source/module_hamilt_lcao/module_gint/gint.cpp

  Lines 435 to 442 in 8942b47

  	this->gint_kernel_vlocal_meta(na_grid,
  	grid_index,
  	delta_r,
  	vldr3,
  	vkdr3,
  	LD_pool,
  	ucell,
  	nullptr);

• abacus-develop/source/module_hamilt_lcao/module_gint/gint.cpp

  Lines 446 to 453 in 8942b47

  	this->gint_kernel_vlocal_meta(na_grid,
  	grid_index,
  	delta_r,
  	vldr3,
  	vkdr3,
  	LD_pool,
  	ucell,
  	this->pvpR_reduced[inout->ispin]);

[WHUweiqingzhou]

@dzzz2001 could you have a look?

[dzzz2001]

It appears that this error was introduced after adding the unitcell parameter in the gint_kernel_vlocal function. The correct order of parameters when calling this function should place nullptr before ucell. Since ABACUS currently lacks compilation tests for non-OpenMP versions, this error was not caught by the integration tests. This is an error introduced by PR #4164, @A-006 you should fix it.

[A-006]

This issue has been resolved in the #4566 . If there are no problems, this issue can be closed.