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TREXIO support#3792

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oschuett merged 51 commits intocp2k:masterfrom
stefabat:trexio
Dec 6, 2024
Merged

TREXIO support#3792
oschuett merged 51 commits intocp2k:masterfrom
stefabat:trexio

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@stefabat stefabat commented Dec 3, 2024

This PR enables support for writing TREXIO files from a SCF run.
TREXIO is a library that support interoperability between quantum chemistry codes, especially for programs implementing post-SCF methods such as QMC.

The PR adds an external library dependency, which itself depends on HDF5.

Currently, we only support writing trexio files, and not reading them (e.g. to restart a calculation previously run with a different code support trexio).

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stefabat commented Dec 3, 2024 •
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Tests simply run and make sure that the code written is executed without mistakes, but do not test the genuinity of the trexio file content.
Tests with dbg executables fail because of a bug in HDF5 1.14.3 (see HDFGroup/hdf5#3831). The problem is the flag -ffpe-trap=invalid.

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stefabat commented Dec 3, 2024
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oschuett commented Dec 3, 2024

Tests with dbg executables fail because of a bug in HDF5 1.14.3...

The workaround for this is to temporarily disable the trapping:

cp2k/src/fm/cp_fm_diag.F

Lines 621 to 633 in 2de90c3

! Scalapack takes advantage of IEEE754 exceptions for speedup.
! Therefore, we disable floating point traps temporarily.
#if defined (__HAS_IEEE_EXCEPTIONS)
CALL ieee_get_halting_mode(IEEE_ALL, halt)
CALL ieee_set_halting_mode(IEEE_ALL, .FALSE.)
#endif
CALL pdsyevd('V', 'U', n, m(1, 1), 1, 1, descm, eigenvalues(1), v(1, 1), 1, 1, descv, &
work(1), lwork, iwork(1), liwork, myinfo)
#if defined (__HAS_IEEE_EXCEPTIONS)
CALL ieee_set_halting_mode(IEEE_ALL, halt)
#endif

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oschuett reviewed Dec 3, 2024
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Just a few comments, generally LGTM.

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stefabat commented Dec 4, 2024

Tests with dbg executables fail because of a bug in HDF5 1.14.3...

The workaround for this is to temporarily disable the trapping:

cp2k/src/fm/cp_fm_diag.F

Lines 621 to 633 in 2de90c3

! Scalapack takes advantage of IEEE754 exceptions for speedup.
! Therefore, we disable floating point traps temporarily.
#if defined (__HAS_IEEE_EXCEPTIONS)
CALL ieee_get_halting_mode(IEEE_ALL, halt)
CALL ieee_set_halting_mode(IEEE_ALL, .FALSE.)
#endif
CALL pdsyevd('V', 'U', n, m(1, 1), 1, 1, descm, eigenvalues(1), v(1, 1), 1, 1, descv, &
work(1), lwork, iwork(1), liwork, myinfo)
#if defined (__HAS_IEEE_EXCEPTIONS)
CALL ieee_set_halting_mode(IEEE_ALL, halt)
#endif

Actually, with 1.14.5 this is not a problem anymore, so I don't need to disable the trapping.

stefabat added 25 commits December 4, 2024 15:46
@stefabat
FIrst steps with trexio_utils, dumps a file with cp2k.ssmp
9e30ca9
@stefabat
Split trexio_utils and isolate externalk trexio_module
d123946
@stefabat
Info on nucleus implemented
dfa18c7
@stefabat
Store nuclear repulsion
a08ced7
@stefabat
Toolchain almost ready for trexio
0c481c3
@stefabat
trexio compilation in toolchain working
c166069
@stefabat
Nucleus and cell groups done
329085f
@stefabat
Fix small typo in toolchain build of trexio
21a31c0
@stefabat
Add pbc group
1ebdd39
@stefabat
Electron group done
16f5489
@stefabat
Use zeff for nucleus group quantities
7282a35
@stefabat
Fix trexio write to work with MPI as well
940eb77
@stefabat
State group done
e96800b
@stefabat
Started with basis group
d8620ac
@stefabat
Basis group half-way done
4d77027
@stefabat
Basis group done
8c3fa23
@stefabat
Started with ECP group
e6c17d7
@stefabat
ECP group done
30735cb
@stefabat
AO group done
a8da9a1
@stefabat
Started with mo group
dcf888f
@stefabat
MO group almost done
86e72e8
@stefabat
MO group without k-point done
5bbeb37
@stefabat
MO group done
0eabb80
@stefabat
MO coeffs kpts psmp working; energies and occupations still missing
341fdaa
@stefabat
Kpoints finally fully working in serial and parallel modes
1227d26
stefabat added 24 commits December 4, 2024 15:46
@stefabat
Make pretty and additional info on INSTALL.md
fb5d1b0
@stefabat
Small preprocessor fix
9cc52ce
@stefabat
TODO: fix trexio toolchain script
6c50bfb
@stefabat
Add option to dump AOs and MOs in spherical basis
f44965a
@stefabat
Store kpoint info also for gamma-point only calculations
b4db7f4
@stefabat
Change init mo coefficients
bdf7dd7
@stefabat
Always store AO normalization coefficients
b26b00a
@stefabat
Attempt to Cart2Sph AO normalization coefficients
960caa1
@stefabat
Add Racah normalization factor for saving spherical GTOs
80aaf41
@stefabat
Reintroduce input section after merge with master
13d3ffc
@stefabat
Update install scripts
34ce1fe
@stefabat
Set primitive shell factor to 1
8fb22de
@stefabat
Use explicit dimensions with matmul to avoid reallocation
8423bb9
@stefabat
Remove racah normalization and store solid rather than spherical harm…
8f11489 
…onics
@stefabat
Decrease by 1 spin value stored
48e27d7
@stefabat
Dump 1rdm in MO basis as well
c1846cc
@stefabat
Store basis coeffs and prim_factors separately
249ed4b
@stefabat
Update trexio install script
8317d9d
@stefabat
Remove density matrix
c076f78
@stefabat
Make pretty
9999f2e
@stefabat
Add tests for trexio
aa70360
@stefabat
Download trexio from cp2k website
5cd2f78
@stefabat
Update hdf5 to 1.14.5
6327f7d
@stefabat
Rename trexio_module.F to trexio.F
527b58a
@oschuett oschuett merged commit 8644137 into cp2k:master Dec 6, 2024
@stefabat stefabat deleted the trexio branch January 27, 2025 13:41
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