integral_storage_gbl::integral_options_obj Type Reference

Public Member Functions
procedure	check (this)
	Checks that the precision values are within a reasonable range.
procedure	read (this, unit, record_start, position_after_read, identifier)
	Reads the integral_options data structure from the disk given the starting position of the record.
procedure	write (this, unit, record_start, position_after_write)
	Writes the integral_options data structure to the disk given the starting position of the record.
procedure	print (this)
	Prints to screen the contents of this object.

Public Attributes
real(kind=cfp)	prec = int_rel_prec
	Rel. precision for the resulting integrals. Error will be triggered if there is a suspicion that the integral fails to meet the precision specified. This is implemented for the GTO/BTO integrals.
real(kind=cfp)	tol = int_del_thr
	Threshold magnitude for the integrals: integrals with absolute values smaller than this will be zeroed out.
real(kind=cfp)	a = 0.0_cfp
	R-matrix radius. This value must be always consistent with the extent of the BTO basis. The last endpoint of the radial B-spline grid must be the value of the R-matrix radius. If no BTOs are present in the continuum basis then this value can be set to an arbitrary value.
real(kind=cfp)	max_ijrs_size = -1.0_cfp
	Maximum allowed size (in Mib) of the ijrs as allocated by molecular_orbital_basis_objtwo_electron_integrals.
logical	two_p_continuum = .false.
	If set to .true. then 2p integrals of the type [continuum,continuum|continuum,continuum] will be calculated. If set to .false. (default) then 2p integrals with only one particle in the continuum will be calculated.
logical	use_spherical_cgto_alg = .false.
	Set to .true. to use the CGTO-only integral algorithm based on the spherical CGTOs. This is numerically stable even for high L.
integer	mixed_ints_method = -1
	Method to calculate the mixed BTO/CGTO integrals: 1 = Legendre expansion, 2 = Lebedev quadrature. todo broadcast it too in the parallel calculation!
integer	aoints_index_scheme = 1
	Integral ordering scheme (1 = standard, 2 = compact)
character(len=line_len)	scratch_directory = ''
	Defines scratch path for saving of intermediate results, see use_ylm_scratch and use_aoints_scratch.
integer	max_l_legendre_1el = -1
	Maximum value of L to be used in the Legendre expansion when calculating the 1-electron, resp. 2-electron mixed integrals. todo broadcast it too in the parallel calculation!
integer	max_l_legendre_2el = -1
real(kind=cfp)	delta_r1 = 0.25_cfp
	Grid step for the r1 coordinate used in the calculation of the mixed BTO/GTO integrals.
integer	max_property_l = -1
	The maximum value of the angular momentum of the property operator. The default is 2, i.e. property integrals up to quadrupoles will be calculated.
logical	calculate_overlap_ints = .false.
	Set to .true. if calculation of overlap and kinetic energy integrals is required.
logical	calculate_kinetic_energy_ints = .false.
	Set to .true. if calculation of kinetic energy integrals is required.
logical	calculate_nuclear_attraction_ints = .false.
	Set to .true. if calculation of nuclear attraction integrals is required.
logical	calculate_one_el_hamiltonian_ints = .false.
	Set to .true. if calculation of one electron Hamiltonian integrals are required (sum of kinetic energy and nuclear attraction integrals).
logical	calculate_property_ints = .false.
	Set to .true. if calculation of property integrals (with max_property_l) is required.
logical	calculate_bbb_ints = .false.
	Set to .true. if calculation of overlap integrals for a product of three basis functions is required.
logical	calculate_two_el_ints = .false.
	Set to .true. if calculation of two electron integrals is required.
logical	print_integrals = .false.
	Request to print the evaluated integrals at the end of the calculation. This parameter is not saved to/read from the disk.
real(kind=cfp)	dipole_damp_factor = 0.0_cfp
	If non-zero the radial part of the dipole operator will be replaced from 'r' to 'r * exp(-dipole_damp_factor * r)'.
logical	keep_ao_integrals = .false.
	Logical switch for 2-electron integral transformation requesting to keep or not the AO integrals array after the transformation. This parameter is not stored on the 'moints' file: it is a calculation switch that is not recorded.
real(kind=cfp)	hf_convergence = 0.0_cfp
	Parameter that decides, whether Hartree Fock energies converged.
integer	hf_max_iters = 0
	Maximal number of iterations in Hartree Fock.
logical	only_construct_fock_blocks = .false.
	If true, then in construct_canonical_continuum subroutine the diagonalization of the F_CC block is skipped, only the various fock matrix blocks are constructed and saved into output along with the MO integrals.
logical	canonize_virtuals_instead_of_continuum = .false.
	If true, then in construct_canonical_continuum subroutine, the irreducible blocks are separated into blocks occupied x virtual instead of target x continuum, and therefore the diagonalization of fock blocks is done for the virtual-virtual subblock instead of the continuum-continuum subblock.
logical	use_ylm_scratch = .true.
	If this variable is set to .true. then all intermediate integrals Y_lm needed for calculation of the BTO/GTO integrals will be saved to disk in the directory specified by scratch_directory.
logical	use_aoints_scratch = .false.
	Map atomic two-electron integral array to scratch disk files.
logical	use_transformation_scratch = .false.
	Map intermediate and final transformed integral blocks to scratch disk files.

Member Function/Subroutine Documentation

check()

procedure integral_storage_gbl::integral_options_obj::check

(

class(integral_options_obj)

this

)

Checks that the precision values are within a reasonable range.

print()

procedure integral_storage_gbl::integral_options_obj::print

(

class(integral_options_obj)

this

)

Prints to screen the contents of this object.

read()

procedure integral_storage_gbl::integral_options_obj::read	(	class(integral_options_obj)	this,
		integer, intent(in)	unit,
		integer, intent(in)	record_start,
		integer, intent(out)	position_after_read,
		character(len=*), intent(in)	identifier )

Reads the integral_options data structure from the disk given the starting position of the record.

write()

procedure integral_storage_gbl::integral_options_obj::write	(	class(integral_options_obj)	this,
		integer, intent(in)	unit,
		integer, intent(in)	record_start,
		integer, intent(out)	position_after_write )

Writes the integral_options data structure to the disk given the starting position of the record.

Member Data Documentation

a

real(kind=cfp) integral_storage_gbl::integral_options_obj::a = 0.0_cfp

R-matrix radius. This value must be always consistent with the extent of the BTO basis. The last endpoint of the radial B-spline grid must be the value of the R-matrix radius. If no BTOs are present in the continuum basis then this value can be set to an arbitrary value.

aoints_index_scheme

integer integral_storage_gbl::integral_options_obj::aoints_index_scheme = 1

Integral ordering scheme (1 = standard, 2 = compact)

calculate_bbb_ints

logical integral_storage_gbl::integral_options_obj::calculate_bbb_ints = .false.

Set to .true. if calculation of overlap integrals for a product of three basis functions is required.

calculate_kinetic_energy_ints

logical integral_storage_gbl::integral_options_obj::calculate_kinetic_energy_ints = .false.

Set to .true. if calculation of kinetic energy integrals is required.

calculate_nuclear_attraction_ints

logical integral_storage_gbl::integral_options_obj::calculate_nuclear_attraction_ints = .false.

Set to .true. if calculation of nuclear attraction integrals is required.

calculate_one_el_hamiltonian_ints

logical integral_storage_gbl::integral_options_obj::calculate_one_el_hamiltonian_ints = .false.

Set to .true. if calculation of one electron Hamiltonian integrals are required (sum of kinetic energy and nuclear attraction integrals).

calculate_overlap_ints

logical integral_storage_gbl::integral_options_obj::calculate_overlap_ints = .false.

Set to .true. if calculation of overlap and kinetic energy integrals is required.

calculate_property_ints

logical integral_storage_gbl::integral_options_obj::calculate_property_ints = .false.

Set to .true. if calculation of property integrals (with max_property_l) is required.

calculate_two_el_ints

logical integral_storage_gbl::integral_options_obj::calculate_two_el_ints = .false.

Set to .true. if calculation of two electron integrals is required.

canonize_virtuals_instead_of_continuum

logical integral_storage_gbl::integral_options_obj::canonize_virtuals_instead_of_continuum = .false.

If true, then in construct_canonical_continuum subroutine, the irreducible blocks are separated into blocks occupied x virtual instead of target x continuum, and therefore the diagonalization of fock blocks is done for the virtual-virtual subblock instead of the continuum-continuum subblock.

delta_r1

real(kind=cfp) integral_storage_gbl::integral_options_obj::delta_r1 = 0.25_cfp

Grid step for the r1 coordinate used in the calculation of the mixed BTO/GTO integrals.

dipole_damp_factor

real(kind=cfp) integral_storage_gbl::integral_options_obj::dipole_damp_factor = 0.0_cfp

If non-zero the radial part of the dipole operator will be replaced from 'r' to 'r * exp(-dipole_damp_factor * r)'.

hf_convergence

real(kind=cfp) integral_storage_gbl::integral_options_obj::hf_convergence = 0.0_cfp

Parameter that decides, whether Hartree Fock energies converged.

hf_max_iters

integer integral_storage_gbl::integral_options_obj::hf_max_iters = 0

Maximal number of iterations in Hartree Fock.

keep_ao_integrals

logical integral_storage_gbl::integral_options_obj::keep_ao_integrals = .false.

Logical switch for 2-electron integral transformation requesting to keep or not the AO integrals array after the transformation. This parameter is not stored on the 'moints' file: it is a calculation switch that is not recorded.

max_ijrs_size

real(kind=cfp) integral_storage_gbl::integral_options_obj::max_ijrs_size = -1.0_cfp

Maximum allowed size (in Mib) of the ijrs as allocated by molecular_orbital_basis_objtwo_electron_integrals.

max_l_legendre_1el

integer integral_storage_gbl::integral_options_obj::max_l_legendre_1el = -1

Maximum value of L to be used in the Legendre expansion when calculating the 1-electron, resp. 2-electron mixed integrals. todo broadcast it too in the parallel calculation!

max_l_legendre_2el

integer integral_storage_gbl::integral_options_obj::max_l_legendre_2el = -1

max_property_l

integer integral_storage_gbl::integral_options_obj::max_property_l = -1

The maximum value of the angular momentum of the property operator. The default is 2, i.e. property integrals up to quadrupoles will be calculated.

mixed_ints_method

integer integral_storage_gbl::integral_options_obj::mixed_ints_method = -1

Method to calculate the mixed BTO/CGTO integrals: 1 = Legendre expansion, 2 = Lebedev quadrature. todo broadcast it too in the parallel calculation!

only_construct_fock_blocks

logical integral_storage_gbl::integral_options_obj::only_construct_fock_blocks = .false.

If true, then in construct_canonical_continuum subroutine the diagonalization of the F_CC block is skipped, only the various fock matrix blocks are constructed and saved into output along with the MO integrals.

prec

real(kind=cfp) integral_storage_gbl::integral_options_obj::prec = int_rel_prec

Rel. precision for the resulting integrals. Error will be triggered if there is a suspicion that the integral fails to meet the precision specified. This is implemented for the GTO/BTO integrals.

print_integrals

logical integral_storage_gbl::integral_options_obj::print_integrals = .false.

Request to print the evaluated integrals at the end of the calculation. This parameter is not saved to/read from the disk.

scratch_directory

character(len=line_len) integral_storage_gbl::integral_options_obj::scratch_directory = ''

Defines scratch path for saving of intermediate results, see use_ylm_scratch and use_aoints_scratch.

tol

real(kind=cfp) integral_storage_gbl::integral_options_obj::tol = int_del_thr

Threshold magnitude for the integrals: integrals with absolute values smaller than this will be zeroed out.

two_p_continuum

logical integral_storage_gbl::integral_options_obj::two_p_continuum = .false.

If set to .true. then 2p integrals of the type [continuum,continuum|continuum,continuum] will be calculated. If set to .false. (default) then 2p integrals with only one particle in the continuum will be calculated.

use_aoints_scratch

logical integral_storage_gbl::integral_options_obj::use_aoints_scratch = .false.

Map atomic two-electron integral array to scratch disk files.

use_spherical_cgto_alg

logical integral_storage_gbl::integral_options_obj::use_spherical_cgto_alg = .false.

Set to .true. to use the CGTO-only integral algorithm based on the spherical CGTOs. This is numerically stable even for high L.

use_transformation_scratch

logical integral_storage_gbl::integral_options_obj::use_transformation_scratch = .false.

Map intermediate and final transformed integral blocks to scratch disk files.

use_ylm_scratch

logical integral_storage_gbl::integral_options_obj::use_ylm_scratch = .true.

If this variable is set to .true. then all intermediate integrals Y_lm needed for calculation of the BTO/GTO integrals will be saved to disk in the directory specified by scratch_directory.

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The documentation for this type was generated from the following file:

• /scratch.ssd/codes/ukrmol-in-git/source/gbtolib/source/integral_storage_mod.f90