libcp2k Module Reference

CP2K C/C++ interface. More...

Functions/Subroutines
integer(c_long) function	cp2k_active_space_get_fock_sub (f_env_id, buf, buf_len)
	Get the active space Fock sub-matrix (as a full matrix) More...
integer(c_long) function	cp2k_active_space_get_eri_nze_count (f_env_id)
	Get the number of non-zero elements of the ERI. More...
integer(c_long) function	cp2k_active_space_get_eri (f_env_id, buf_coords, buf_coords_len, buf_values, buf_values_len)
	Get the electron repulsion integrals (as a sparse tensor) More...
logical function	eri2array_func (this, i, j, k, l, val)
	Copy the active space ERI to C buffers. More...

Detailed Description

CP2K C/C++ interface.

History

12.2012 created [Hossein Bani-Hashemian] 04.2016 restructured [Hossein Bani-Hashemian, Ole Schuett] 03.2018 added Active Space functions [Tiziano Mueller]

Author

Mohammad Hossein Bani-Hashemian

Function/Subroutine Documentation

cp2k_active_space_get_fock_sub()

integer(c_long) function libcp2k::cp2k_active_space_get_fock_sub	(	integer(c_int), value	f_env_id,
		real(c_double), dimension(0:buf_len-1), intent(out)	buf,
		integer(c_long), value	buf_len
	)

Get the active space Fock sub-matrix (as a full matrix)

Parameters

f_env_id	the force env id
buf	C array to write the data to
buf_len	The length of the C array to write the data to (must be at least mo_count^2)

Returns

The number of elements written or -1 if unavailable or buffer too small

Author

Tiziano Mueller

Definition at line 510 of file libcp2k.F.

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cp2k_active_space_get_eri_nze_count()

integer(c_long) function libcp2k::cp2k_active_space_get_eri_nze_count

(

integer(c_int), value

f_env_id

)

Get the number of non-zero elements of the ERI.

Parameters

f_env_id

the force env id

Returns

The number of elements or -1 if unavailable

Author

Tiziano Mueller

Definition at line 562 of file libcp2k.F.

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cp2k_active_space_get_eri()

integer(c_long) function libcp2k::cp2k_active_space_get_eri	(	integer(c_int), intent(in), value	f_env_id,
		integer(c_int), dimension(1:buf_coords_len), intent(out), target	buf_coords,
		integer(c_long), intent(in), value	buf_coords_len,
		real(c_double), dimension(1:buf_values_len), intent(out), target	buf_values,
		integer(c_long), intent(in), value	buf_values_len
	)

Get the electron repulsion integrals (as a sparse tensor)

Parameters

f_env_id	the force env id
buf_coords	C array to write the indizes (i,j,k,l) to
buf_coords_len	size of the buffer, must be at least 4*nze_count
buf_values	C array to write the values to
buf_values_len	size of the buffer, must be at least nze_count

Returns

The number of elements written or -1 if unavailable or buffer too small

Author

Tiziano Mueller

Definition at line 599 of file libcp2k.F.

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eri2array_func()

logical function libcp2k::eri2array_func	(	class(eri2array), intent(inout)	this,
		integer, intent(in)	i,
		integer, intent(in)	j,
		integer, intent(in)	k,
		integer, intent(in)	l,
		real(kind=dp), intent(in)	val
	)

Copy the active space ERI to C buffers.

Parameters

this	Class pointer
i	The i index of the value val
j	The j index of the value val
k	The k index of the value val
l	The l index of the value val
val	The value at the given index

Returns

Always true to continue with the loop

Author

Tiziano Mueller

Definition at line 651 of file libcp2k.F.