Further processing of the diagonalization results. More...

Data Types
type	OuterInterface
	SWINTERF-inspired post-processing object. More...

Functions/Subroutines
subroutine, public	postprocess (scatci_input, solutions)
	Full post-processing pass.
subroutine	redistribute_solutions (scatci_input, solutions)
	Redistribute solutions from groups to everyone.
subroutine	cdenprop_properties (scatci_input, iitf, solutions, properties_all)
	Evaluate multipoles in CDENPROP.
subroutine	outer_interface (scatci_input, iitf, solutions, inner_properties)
	Extract data needed by outer-region codes.
subroutine	init_outer_interface (this, input)
	Allocate memory for channel information.
subroutine	deinit_outer_interface (this)
	Release memory held by this object.
subroutine	setup_amplitudes (this, opts)
	Initialize raw boundary amplitudes (in integral library)
subroutine	extract_data (this, opts, prop, solution)
	Get interface data.
subroutine	write_data (this, isym, opts, iitf, prop, solution)
	Write interface data.
subroutine	get_channel_info (this, opts, prop)
	Assemble the list of outer channels.
subroutine	get_boundary_data (this, opts, prop, solution)
	Evaluate boundary amplitudes for propagation and RMT.
subroutine	write_channel_info (this, nchset, opts, luchan, cform, prop)
	Write the channel list to disk.
subroutine	write_boundary_data (this, nrmset, opts, lurmt, rform, prop, solution)
	Write the R-matrix amplitudes to disk.
subroutine	get_channel_couplings (this, ismax, ntarg, target_properties, alpha0, alpha2, use_pol)
	Evaluate long-range channel coupling coefficients.
subroutine	write_rmt_data (input, iitf, inner_properties, solutions, intf)
	Compose the RMT molecular input data file.
subroutine	generate_couplings (maxl, n_rg, rg, lm_rg)
	Evaluate angular couplings for outer region of RMT.

Variables
integer, parameter	rmt_int = shortint
integer, parameter	rmt_real = wp

Detailed Description

Further processing of the diagonalization results.

Authors: J Benda

Date: 2019 - 2023

Contains subroutines that can be used to extract further interesting data from the eigenvectors. In particular, this means extraction of boundary amplitudes for outer region codes (see outer_interface) and calculation of multipole moments, mainly for use in the time-dependent R-matrix code (see cdenprop_properties).

This module currently supports only the UKRmol+ integral format.

Function/Subroutine Documentation

◆ cdenprop_properties()

subroutine Postprocessing_module::cdenprop_properties	(	type(optionsset), intent(in)	scatci_input,
		integer, intent(in)	iitf,
		type(solutionhandler), dimension(:), intent(inout), allocatable	solutions,
		type(molecular_properties_data), intent(inout)	properties_all )

private

Evaluate multipoles in CDENPROP.

Authors: J Benda

Date: 2019 - 2024

Calculate properties (multipole moments) of the solutions using CDENPROP library. Only those symmetries that have igh = 1, vecstore = 3 set will be used. This subroutine also assumes that setups for all symmetries are compatible, in particular:

use the same molecular integral format
use the same CI targets (in case of scattering diagonalization)

Parameters

[in]	SCATCI_input	Input SCATCI namelist data for all symmetries.
[in]	iitf	Which outer_interface namelist to consider.
[in]	solutions	Eigenvectors and related stuff calculated by the diagonalizer.
[out]	properties_all	Table of properties calculated by CDENPROP.

Definition at line 241 of file Postprocessing_module.F90.

◆ deinit_outer_interface()

subroutine Postprocessing_module::deinit_outer_interface ( class(outerinterface), intent(inout) this )

private

Release memory held by this object.

Authors: J Benda

Date: 2019

Parameters

[in] this Interface object to finalize.

Definition at line 516 of file Postprocessing_module.F90.

◆ extract_data()

subroutine Postprocessing_module::extract_data	(	class(outerinterface), intent(inout)	this,
		type(options), intent(in)	opts,
		type(molecular_properties_data), intent(in)	prop,
		type(solutionhandler), intent(in)	solution )

private

Get interface data.

Authors: J Benda

Date: 2019 - 2023

This mirros the functionality of SWITERF (UKRmol-out), particularly:

reads the target property file (fort.24)
assembles the list of outer region channels
evaluates amplitudes of the eigenstates at R-matrix boundary and, if requested, in its vicinity for use in RMT

All data are then stored internally for writing.

Parameters

[in]	this	Interface object to read.
[in]	opts	SCATCI input namelist data.
[in]	prop	Target properties.
[in]	solution	Eigenvectors and related stuff calculated by the diagonalizer.

Definition at line 594 of file Postprocessing_module.F90.

◆ generate_couplings()

subroutine Postprocessing_module::generate_couplings	(	integer(rmt_int), intent(in)	maxl,
		integer(rmt_int), intent(out)	n_rg,
		real(rmt_real), dimension(:), intent(inout), allocatable	rg,
		integer(rmt_int), dimension(:,:), intent(inout), allocatable	lm_rg )

private

Evaluate angular couplings for outer region of RMT.

Authors: Z Masin

Date: 2017

Precompute the necessary Gaunt coefficients.

Parameters

[in]	maxl	Limit on angular quantum number.
[out]	n_rg	Number of calculated Gaunt coefficients.
[out]	rg	Values of the non-zero Gaunt coefficients.
[out]	lm_rg	Integer sextets l1,m1,l2,m2,l3,m3 for each of the non-zero Gaunt coefficients.

Definition at line 1886 of file Postprocessing_module.F90.

◆ get_boundary_data()

subroutine Postprocessing_module::get_boundary_data	(	class(outerinterface), intent(inout)	this,
		type(options), intent(in)	opts,
		type(molecular_properties_data), intent(in)	prop,
		type(solutionhandler), intent(in)	solution )

private

Evaluate boundary amplitudes for propagation and RMT.

Authors: J Benda

Date: 2019 - 2024

Calculates the contribution to each channel amplitude per eigenstate. The master process retrieves the raw boundary amplitudes from the integral library, then distributes them in the BLACS context of the solution vector, where the multiplication takes place.

The boundary amplitudes evaluated at the R_matrix sphere (but not those evaluated inside) are then collected to master process, who will need to write them to the record-based swinterf output file.

Todo: This subroutine contains a potential hidden memory scaling obstacle, which is the evaluation of the boundary amplitudes in GBTOlib. Even though GBTOlib internally stores just a compact array of orbital boundary amplitudes (dimension Npw × Norb), its interface only allows retrieval of the channel boundary amplitudes (Nchan × Norb). For calculations with large numbers of channels (= target states), this is a significantly larger matrix, which should be distributed. However, this is not possible with the current GBTOlib interface.

Parameters

[in]	this	Interface object to update.
[in]	opts	SCATCI namelist information for this irreducible representation.
[in]	prop	Results from denprop.
[in]	solution	Eigenvectors and related stuff calculated by the diagonalizer.

Definition at line 817 of file Postprocessing_module.F90.

◆ get_channel_couplings()

subroutine Postprocessing_module::get_channel_couplings	(	class(outerinterface), intent(inout)	this,
		integer, intent(in)	ismax,
		integer, intent(in)	ntarg,
		type(molecular_properties_data), intent(in)	target_properties,
		real(wp), intent(in)	alpha0,
		real(wp), intent(in)	alpha2,
		logical, intent(in)	use_pol )

private

Evaluate long-range channel coupling coefficients.

Authors: Z Masin

Date: 2014

This is a completely rewritten version of the original SWINTERF routine SWASYMC. The coupling potentials for the outer region calculation are defined as:

\[ V_{ij}(r)=\sum_{\lambda=0}^{\infty}\frac{1}{r^{\lambda+1}}\times \nonumber \\ \times\underbrace{\sum_{m=-\lambda}^{\lambda}\langle{\cal Y}_{l_{i},m_{i}}\vert {\cal {Y}}_{\lambda ,m}\vert{\cal Y}_{l_{j},m_{j}}\rangle \sqrt{\frac{4\pi}{2\lambda+1}}\underbrace{\sqrt{\frac{4\pi}{2\lambda+1}}\left( T_{ij}^{\lambda m} - \langle \Phi_{i}\vert\Phi_{j}\rangle \sum_{k=1}^{Nuclei}Z_{k}{\cal Y}_{\lambda,m}(\hat{\mathbf{R}}_{k})R_{k}^{\lambda}\right)}_{Q_{ij}^{\lambda m}}}_{a_{ij\lambda}} . \]

This routine calculates the coefficients \( a_{ij\lambda} \) using the information for all channels (i,j) and the target permanent and transition multipole moments \( Q_{ij}^{\lambda m} \). The main difference from SWASYMC is that here the coupling coefficients for the real spherical harmonics are calculated independently of the molecular orientation, symmetry and the lambda value. Tests were performed for pyrazine ( \( D_{2h} \)), uracil ( \( C_s \)) and water ( \( C_{2v} \)). The inclusion of the additional polarization potential is also possible, but note that only the spherical part is taken into account at the moment (see the comment for the variable alpha2).

Note: 06/02/2019 - Jakub Benda: Copied over from UKRmol-out.

Parameters

[in,out]	this	Interface object to update.
[in]	ismax	Maximum lambda value for the multipole potential contribution.
[in]	ntarg	Total number of target states.
[in]	target_properties	Denprop data.
[in]	alpha0	Spherical part of the ground state target polarizability.
[in]	alpha2	Non-spherical part of the ground state target polarizability. Note that this has not been implemented in this subroutine yet since it is not clear to me what is the convention defining this value in the old code.
[in]	use_pol	If .true. then the coefficients for the polarization potential will be constructed.

Definition at line 1309 of file Postprocessing_module.F90.

◆ get_channel_info()

subroutine Postprocessing_module::get_channel_info	(	class(outerinterface), intent(inout)	this,
		type(options), intent(in)	opts,
		type(molecular_properties_data), intent(in)	prop )

private

Assemble the list of outer channels.

Authors: J Benda

Date: 2019

Adapted from SWCHANL (UKRmol-out). Reads the target information from fort.24 and, with the knowledge of the (N+1)-electron setup, determines the individual channels.

Parameters

[in,out]	this	Interface object to update.
[in]	opts	SCATCI namelist information for this irreducible representation.
[in]	prop	Target properties.

Definition at line 689 of file Postprocessing_module.F90.

◆ init_outer_interface()

subroutine Postprocessing_module::init_outer_interface	(	class(outerinterface), intent(inout)	this,
		type(interfaceoptions), intent(in)	input )

private

Allocate memory for channel information.

Authors: J Benda

Date: 2019 - 2024

Parameters

[in]	this	Interface object to initialize.
[in]	input	Input SCATCI namelist data for all symmetries.

Definition at line 466 of file Postprocessing_module.F90.

◆ outer_interface()

subroutine Postprocessing_module::outer_interface	(	type(optionsset), intent(in)	scatci_input,
		integer, intent(in)	iitf,
		type(solutionhandler), dimension(:), intent(in), allocatable	solutions,
		type(molecular_properties_data), intent(in)	inner_properties )

private

Extract data needed by outer-region codes.

Authors: J Benda

Date: 2019 - 2024

This subroutine does the following:

write channel information to unit LUCHAN
write boundary amplitudes to unit LURMT
write RMT data to file molecular_data

Essentially, it should cover the work of SWINTERF and RMT_INTERFACE. At the moment, only the symmetries marked with vecstore with the second least-significant bit set (i.e., 2, 5 or 7) are processed in the outer interface.

The outer interface has an automatic support for the contracted virtual orbitals. When the number of continuum orbitals specified in GBTOlib (scatci_integrals) is different than the number of CI target continuum orbitals specified in the input for MPI-SCATCI, the difference (i.e. target orbitals included as fake continuum) are automatically recognized as contracted virtual orbitals. This is equivalent to the NVO infrastructure in SWINTERF. If more fine-grained control over calculation of NVO is desired, use the legacy SCATCI with SWINTERF instead.

Parameters

[in]	SCATCI_input	Input SCATCI namelist data for all symmetries.
[in]	iitf	Which outer_interface namelist to use.
[in]	solutions	Eigenvectors and related stuff calculated by the diagonalizer.
[out]	inner_properties	Table of (N+1) properties calculated by CDENPROP.

Definition at line 391 of file Postprocessing_module.F90.

◆ postprocess()

subroutine, public Postprocessing_module::postprocess	(	type(optionsset), intent(in)	scatci_input,
		type(solutionhandler), dimension(:), intent(inout), allocatable	solutions )

Full post-processing pass.

Authors: J Benda

Date: 2019

Call the post-processing sequence, starting with evaluation of inner-region dipole moments, followed by extraction of information useful for the outer region.

Parameters

[in]	SCATCI_input	Input SCATCI namelist data for all symmetries.
[in]	solutions	Eigenvectors and related stuff calculated by the diagonalizer.

Definition at line 105 of file Postprocessing_module.F90.

◆ redistribute_solutions()

subroutine Postprocessing_module::redistribute_solutions	(	type(optionsset), intent(in)	scatci_input,
		type(solutionhandler), dimension(:), intent(inout), allocatable	solutions )

private

Redistribute solutions from groups to everyone.

Authors: J Benda

Date: 2019

This subroutine needs to be called before using solutions in other subroutines of this module. The diagonalizations may have run in MPI groups and so the eigenvectors are not evenly distributed among all processes, which would cause comlications in communication. This subroutine will redistribute the eigenvectors from groups to the MPI world group.

Parameters

[in]	SCATCI_input	Input SCATCI namelist data for all symmetries.
[in]	solutions	Eigenvectors and related stuff calculated by the diagonalizer.

Definition at line 141 of file Postprocessing_module.F90.

◆ setup_amplitudes()

subroutine Postprocessing_module::setup_amplitudes	(	class(outerinterface), intent(inout)	this,
		type(options), intent(in)	opts )

private

Initialize raw boundary amplitudes (in integral library)

Authors: J Benda

Date: 2019

Parameters

[in]	this	Interface object to read.
[in]	opts	SCATCI input namelist data.

Definition at line 561 of file Postprocessing_module.F90.

◆ write_boundary_data()

subroutine Postprocessing_module::write_boundary_data	(	class(outerinterface), intent(in)	this,
		integer, intent(in)	nrmset,
		type(options), intent(in)	opts,
		integer, intent(in)	lurmt,
		character(len=1), intent(in)	rform,
		type(molecular_properties_data), intent(in)	prop,
		type(solutionhandler), intent(in)	solution )

private

Write the R-matrix amplitudes to disk.

Authors: J Benda

Date: 2019 - 2025

Writes the information into the selected set of the R-matrix output file (fort.21). Adapted from WRITRM (UKRmol-out). The boundary amplitudes are written using derived-type I/O, so that if they are distributed, the data are gathered during the writing one column by another. This is to avoid the need to fetch the complete boundary amplitude matrix, which would negatively affect memory scaling.

There is a bug (CMPLRLIBS-35389) in the Intel oneAPI compiler*, which prevents use of the derived-type I/O with large datasets. To overcome this bug, a temporary workaround is introduced. In case of Intel compiler the amplitudes are actually all collected by the master and written at once using a standard defined I/O. This construction can be removed once the compiler is fixed.

*) https://community.intel.com/t5/Intel-Fortran-Compiler/Unformatted-DTIO-failure-with-gt-2GiB-records/m-p/1705503

Parameters

[in]	this	Interface object to update.
[in]	nrmset	Output data set in the file unit.
[in]	opts	SCATCI namelist information for this irreducible representation.
[in]	lurmt	Unit number for boundary amplitudes output.
[in]	rform	'F'/'U' for formatted or unformatted output.
[in]	prop	Results from denprop.
[in]	solution	Eigenvectors and related stuff calculated by the diagonalizer.

Definition at line 1117 of file Postprocessing_module.F90.

◆ write_channel_info()

subroutine Postprocessing_module::write_channel_info	(	class(outerinterface), intent(in)	this,
		integer, intent(in)	nchset,
		type(options), intent(in)	opts,
		integer, intent(in)	luchan,
		character(len=1), intent(in)	cform,
		type(molecular_properties_data), intent(in)	prop )

private

Write the channel list to disk.

Authors: J Benda

Date: 2019 - 2023

Adapted from WRITCH (UKRmol-out). Writes the information into the selected set of the channel output file fort.10.

Parameters

[in]	this	Interface object to update.
[in]	nchset	Output data set in the file unit.
[in]	opts	SCATCI namelist information for this irreducible representation.
[in]	luchan	Unit number for channel info output.
[in]	cform	'F'/'U' for formatted or unformatted output.
[in]	prop	Results from denprop.

Definition at line 991 of file Postprocessing_module.F90.

◆ write_data()

subroutine Postprocessing_module::write_data	(	class(outerinterface), intent(in)	this,
		integer, intent(in)	isym,
		type(optionsset), intent(in)	opts,
		integer, intent(in)	iitf,
		type(molecular_properties_data), intent(in)	prop,
		type(solutionhandler), intent(in)	solution )

private

Write interface data.

Authors: J Benda

Date: 2019 - 2024

Updates the channel and R-matrix dump files (fort.10 and fort.21, respectively) by adding/overwriting a data set.

Parameters

[in]	this	Interface object to read.
[in]	isym	Output set number for this irreducible representation.
[in]	opts	SCATCI input namelist data.
[in]	iitf	Which outer_interface namelist to use.
[in]	prop	Target properties.
[in]	solution	Eigenvectors and related stuff calculated by the diagonalizer.

Definition at line 650 of file Postprocessing_module.F90.

◆ write_rmt_data()

subroutine Postprocessing_module::write_rmt_data	(	type(optionsset), intent(in)	input,
		integer, intent(in)	iitf,
		type(molecular_properties_data), intent(in)	inner_properties,
		type(solutionhandler), dimension(:), intent(in), allocatable	solutions,
		type(outerinterface), dimension(:), intent(in), allocatable	intf )

private

Compose the RMT molecular input data file.

Authors: J Benda

Date: 2019 - 2024

Based on generate_data_for_rmt from the original program rmt_interface (UKRmol-out).

This subroutine writes the input data file used by molecular version of RMT. The file is always called 'molecular_data', it is a binary stream file and it contains the following data:

(For m = -1, 0, 1) s, s1, s2, iidip(1:s), ifdip(1:s), dipsto(1:s1,1:s2, 1:s): Number of distinct symmetry pairs, maximal number of states in bra symmetry maximal number of states in ket symmetry, list of bra symmetries, list of ket symmetries, (N + 1)-electron state transition dipole blocks (padded by zeros to s1 x s2).
ntarg: Number of targets (N-electron ions).
(For m = -1, 0, 1) crlv: Dipole transition matrix for N-electron states
n_rg, rg, lm_rg: Number of real Gaunt coeffcients, array of them, their angular momentum quantum numbers.
nelc, nz, lrang2, lamax, ntarg, inast, nchmx, nstmx, lmaxp1: Number of electrons, nuclear charge, maximal angular momentum, maximal angular momentum transfer, number of target states, number of irreducible representations, maximal number of channels in all irreducible representations, maximal number of eigenstates in all irreducible representations, maximal angular momentum.
rmatr, bbloch: R-matrix radius, Bloch b-coeffcient.
etarg, ltarg, starg: Ionic state eigen-energies, their irreducible representations (one-based), and spins.
nfdm, delta_r: Number of finite difference points inside the R-matrix sphere, their spacing.
r_points: List of the finite difference points inside the R-matrix sphere.
(For all target symmetries) lrgl, nspn, npty, nchan, mnp1, nconat, l2p, m2p, eig, wamp, cf, ichl, s1, s2, wamp2: Irreducible representation (one-based), spin multiplicity, parity (not used, always zero), number of continuum channels, number of (N + 1)-electron states, number of continuum channels per target (ionic) state, angular momentum per channel, angular momentum projection per channel, eigenenergies of the (N + 1)-electron states (+ core energy), contributions of the (N + 1)-electron eigenstates to every channel (boundary amplitudes), long-range multipole coupling coefficients, target state index per continuum channel, row size of wamp2, col size of wamp2, wamp evaluated at inner-region finite difference points.

Todo: At the moment, the subroutine assumes that all inner states have the same spin.

Warning: The subroutine makes use of MPI I/O for writing the distributed arrays. In the present, straightforward implementation this limits the local portion of the distributed matrices to 2**31 elements (i.e. 16 GiB for 8-byte real arrays). If this became a problem, one would need to rewrite the subroutine to write everything in one go as a custom MPI datatype, whose building routines accept long integers. However, 16 GiB per core per distributed matrix seems quite acceptable for now.

Parameters

[in]	input	Input SCATCI namelist data for all symmetries.
[in]	iitf	Which outer_interface namelist to use.
[in]	inner_properties	Results from cdenprop.
[in]	solutions	Results from diagonalization.
[in]	intf	Extracted channel and boundary data.

Definition at line 1543 of file Postprocessing_module.F90.

Variable Documentation

◆ rmt_int

integer, parameter Postprocessing_module::rmt_int = shortint

private

Definition at line 45 of file Postprocessing_module.F90.

◆ rmt_real

integer, parameter Postprocessing_module::rmt_real = wp

private

Definition at line 46 of file Postprocessing_module.F90.

Data Types

Functions/Subroutines

Variables

Detailed Description

Function/Subroutine Documentation

◆ cdenprop_properties()

◆ deinit_outer_interface()

◆ extract_data()

◆ generate_couplings()

◆ get_boundary_data()

◆ get_channel_couplings()

◆ get_channel_info()

◆ init_outer_interface()

◆ outer_interface()

◆ postprocess()

◆ redistribute_solutions()

◆ setup_amplitudes()

◆ write_boundary_data()

◆ write_channel_info()

◆ write_data()

◆ write_rmt_data()

Variable Documentation

◆ rmt_int

◆ rmt_real