UKRMol+: UKRMol-in

Inner region programs for the reengineered UK computational implementation of the R-matrix method for the treatment of electron and positron scattering from molecules (BTO/GTO continuum) and molecular photoionization. It also generates transition moments for the study of photon-induced processes using RMT (R-matrix with time).

Many people have contributed to the development of the UK Molecular R-matrix codes over many years, in particular: Zdeněk Mašín, Jakub Benda, Jimena Gorfinkiel, Alex Harvey, Jonathan Tennyson, Ahmed Al-Refaie, Thomas Meltzer, Daniel Darby-Lewis, Dermot Madden, Martin Plummer, Andrew Sunderland, Jo Carr, Michael Lysaght, Paul Roberts, Vincent Graves, Pavlos Galiatsatos and Rui Zhang. Earlier versions of the suite involved the contribution of many other researchers, especially Cliff Noble, Lesley Morgan and Charles Gillan.

A docker container with UKRmol+ 3.3.0 (GBTOlib 4.0.0. + UKRmol-in/out 3.3.) is available from Docker HUB: 

• For instructions on how to use follow the documentation on Docker HUB
• Obtain the Docker container using: `docker pull zdenekmasin/ukrmol_plus:3.3.0`

New features of this version

• Effective core potentials implemented

• New build options: Conda, Docker

• Added enhancement factor for positron scattering

• New option to switch off exchange interaction between projectile and target electrons

• Optionally use more longints for integral storage

• Allow the user to tweak ScaLAPACK block size

• Introduce ISW option to MPI-SCATCI outer interface

• Enable custom unit numbers for MPI-SCATCI's outer interface

• Allow custom property units in MPI-SCATCI interface

• Support more &outer_interface namelists in MPI-SCATCI

• Allow reading existing eigenpairs into MPI-SCATCI

• Enable target spin input also in CDENPROP_ALL and MPI-SCATCI

• Allow "pass to CDENPROP" flag also for non-dense diagonalizers

• Support zlast in CDENPROP_ALL

Bug fixes

COMPILATION/INSTALLATION

• Fix compilation of UKRmol-in with GCC 8.x

• Work around the Intel oneAPI large DTIO bug

• Fixes in CMake dependency tracking

MPI-SCATCI

• Bug in  when using ELPA with more processes than matrix elements

• Allocate numtgt sufficiently large 

• Build with SLEPc only when ScaLAPACK is enabled

• Fix issues with SLEPc 3.17.1

• Redistribution fixes in outer interface

• Work around ELPA small BLACS grids limitation

• Fix compilation with the current PETSc/SLEPc

• Use all CSF cross-terms in Hamiltonian class 3 evaluation

• Do not forget about ESHIFT when NSTAT = 0

• Fix unsafe access to allocatable arrays

• Always allocate arrays rg and lm_rg

• Fix BLAS integer kinds in two places

• Fix compilation with 4-byte default integer

• Do not use KIND for obtaining byte size

• Replace hardcoded non-portable unit 6 by stdout

CDENPOP/CDENPROP_ALL

• CDENPROP_ALL and MPI-SCATCI now write a valid property file even when there are zero properties

• Change to CDENPROP for compatibility with SWINTERF when using large number of states

• Safely treat nuclear multipole in CDENPROP

• Multiply CDENPROP properties by spin overlap

• Fix L limits when reading props into CDENPROP

• Use stable sort for CDENPROP_ALL properties

• Protect a SIZE call from not ALLOCATED

• Protect three SIZE calls from .NOT.ALLOCATED

DENPROP

• Fix multi-deck run

• DENPROP no longer fails if there are no orbitals for one of the irreducible representations

OTHER

• Add missing ismol3 GTOBAS namelist option

Optimizations of speed and memory use

• Do not allocate needlessly in write_rmt_data

• Memory usage optimizations in outer interface of MPI-SCATCI

• Optimize CDENPROP-GBTOlib property integral retrieval

Other improvements

COMPILATION/INSTALLATION/DOCUMENTATION

• Update CMakeLists for CDENPROPand MPI-SCATCI

• Do not require C++ in CMake scripts

• Lower required CMake version from 3.14 to 3.5

• Simplify build & install path handling in CMake scripts

• Clarify use of MPIEXEC_PREFLAGS in README

• Avoid CMake 3.10 deprecation warning

• Automatically assume ScaLAPACK also with -qmkl-ilp64=cluster

• Fix install directory path for RADDEN

• Extended suite documentation on building and use with external libraries

TEST SUITE AND EXAMPLES

• Added PCCHF tests for electron scattering

• Added no-exchange example for electron scattering

• Remove dummy wfngrp from C2v PCO test

• Output files for the positron testes updated

CONGEN

• Detailed info on input read failure

• Provide more details on SZ mismatch

• Add more input checks

• Fix sanity check for sequence PQN

• Program stops if PQN exceed available orbitals

• Unlimit some integer output formats

• Fix documentation and printing of LSQUARE

SCATCI/MPI-SCATCI

• Print orbital summary only once; better info on mismatch

• Use consistent default iteration limit in ARPACK

• Add more timers to MPI-SCATCI

• B-spline and non-C1 group additions to phase_match_orbitals

• Check that all IDTARGs are given in MPI-SCATCI outer interface

• Split subroutine to avoid deprecated ENTRY statement

• Delegate moints check from SCATCI to GBTOlib

• Write 80-byte header in MPI-SCATCI interface

• Sanity check of NVO in MPI-SCATCI

• Test existence of lutarg/lutdip at start of MPI-SCATCI

• Fixes in MPI-SCATCI documentation

CDENPROP

• Stop on continuum-l2 driver failure

• Regulate amount of debug output

• Write units 222 and 333 by rank 0 only

• Warn when using BOUND in CDENPROP with incomplete basis

• Improve "targets differ" message

• Flexible dipole unit in CDENPROP_ALL

• Print namelist DENINP instead of obsolete warning

• Replace obsolescent DO LABEL with DO - END DO

OTHER (scripts)

• Python scripts to translate binary SWINTERF outputs

• Support >2GiB records in dump-bamps.py

• Add support for quad precision to dump-moints

• Split integral data by type in dump-moints.py

This version requires GBTOlib 4.4.0.