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Add MAX_FILE_SIZE_MB keyword to MO_CUBES section

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Ole Schütt 2025-12-11 16:26:41 +01:00 • committed by Ole Schütt
parent 9050283254
commit 53a46e880a
5 changed files with 45 additions and 18 deletions
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13
src/cp_realspace_grid_cube.F
View file

@ -38,17 +38,20 @@ CONTAINS
!> \param particles ...
!> \param zeff ...
!> \param stride ...
!> \param max_file_size_mb ...
!> \param zero_tails ...
!> \param silent minimal I/O
!> \param mpi_io True if cube should be written in parallel using MPI
! **************************************************************************************************
SUBROUTINE cp_pw_to_cube(pw, unit_nr, title, particles, zeff, stride, zero_tails, silent, mpi_io)
SUBROUTINE cp_pw_to_cube(pw, unit_nr, title, particles, zeff, stride, max_file_size_mb, &
zero_tails, silent, mpi_io)
TYPE(pw_r3d_rs_type), INTENT(IN) :: pw
INTEGER, INTENT(IN) :: unit_nr
CHARACTER(*), INTENT(IN), OPTIONAL :: title
TYPE(particle_list_type), POINTER :: particles
REAL(KIND=dp), DIMENSION(:), OPTIONAL :: zeff
INTEGER, DIMENSION(:), OPTIONAL, POINTER :: stride
REAL(KIND=dp), INTENT(IN), OPTIONAL :: max_file_size_mb
LOGICAL, INTENT(IN), OPTIONAL :: zero_tails, silent, mpi_io
INTEGER :: i, n
@ -70,12 +73,12 @@ CONTAINS
CALL pw_to_cube(pw=pw, unit_nr=unit_nr, title=title, &
particles_z=particles_z, particles_r=particles_r, &
particles_zeff=zeff, &
stride=stride, zero_tails=zero_tails, &
silent=silent, mpi_io=mpi_io)
stride=stride, max_file_size_mb=max_file_size_mb, &
zero_tails=zero_tails, silent=silent, mpi_io=mpi_io)
ELSE
CALL pw_to_cube(pw=pw, unit_nr=unit_nr, title=title, &
stride=stride, zero_tails=zero_tails, &
silent=silent, mpi_io=mpi_io)
stride=stride, max_file_size_mb=max_file_size_mb, &
zero_tails=zero_tails, silent=silent, mpi_io=mpi_io)
END IF
END SUBROUTINE cp_pw_to_cube

8
src/input_cp2k_print_dft.F
View file

@ -2203,6 +2203,7 @@ CONTAINS
" In this case, the density corresponding to the time dependent MO is printed"// &
" instead of the wave-function.", &
print_level=high_print_level, filename="")
CALL keyword_create(keyword, __LOCATION__, name="stride", &
description="The stride (X,Y,Z) used to write the cube file "// &
"(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
@ -2211,6 +2212,12 @@ CONTAINS
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="max_file_size_mb", &
description="Limits the size of the cube file by choosing a suitable stride. Zero means no limit.", &
usage="MAX_FILE_SIZE_MB 1.5", default_r_val=0.0_dp)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="write_cube", &
description="If the MO cube file should be written. If false, the eigenvalues are still computed."// &
" Can also be useful in combination with STM calculations", &
@ -2224,6 +2231,7 @@ CONTAINS
default_i_val=0)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create( &
keyword, __LOCATION__, name="nhomo", &
description="If the printkey is activated controls the number of homos that dumped as a cube (-1=all),"// &

22
src/pw/realspace_grid_cube.F
View file

@ -43,12 +43,13 @@ CONTAINS
!> \param particles_z ...
!> \param particles_zeff ...
!> \param stride ...
!> \param max_file_size_mb ...
!> \param zero_tails ...
!> \param silent ...
!> \param mpi_io ...
! **************************************************************************************************
SUBROUTINE pw_to_cube(pw, unit_nr, title, particles_r, particles_z, particles_zeff, &
stride, zero_tails, silent, mpi_io)
stride, max_file_size_mb, zero_tails, silent, mpi_io)
TYPE(pw_r3d_rs_type), INTENT(IN) :: pw
INTEGER, INTENT(IN) :: unit_nr
CHARACTER(*), INTENT(IN), OPTIONAL :: title
@ -57,6 +58,7 @@ CONTAINS
INTEGER, DIMENSION(:), INTENT(IN), OPTIONAL :: particles_z
REAL(KIND=dp), DIMENSION(:), INTENT(IN), OPTIONAL :: particles_zeff
INTEGER, DIMENSION(:), OPTIONAL, POINTER :: stride
REAL(KIND=dp), INTENT(IN), OPTIONAL :: max_file_size_mb
LOGICAL, INTENT(IN), OPTIONAL :: zero_tails, silent, mpi_io
CHARACTER(len=*), PARAMETER :: routineN = 'pw_to_cube'
@ -65,6 +67,7 @@ CONTAINS
INTEGER :: checksum, dest, handle, i, I1, I2, I3, iat, ip, L1, L2, L3, msglen, my_rank, &
my_stride(3), np, num_linebreak, num_pe, rank(2), size_of_z, source, tag, U1, U2, U3
LOGICAL :: be_silent, my_zero_tails, parallel_write
REAL(KIND=dp) :: compression_factor, my_max_file_size_mb
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: buf
TYPE(mp_comm_type) :: gid
TYPE(mp_file_type) :: mp_unit
@ -74,9 +77,13 @@ CONTAINS
my_zero_tails = .FALSE.
be_silent = .FALSE.
parallel_write = .FALSE.
my_max_file_size_mb = 0.0_dp
IF (PRESENT(zero_tails)) my_zero_tails = zero_tails
IF (PRESENT(silent)) be_silent = silent
IF (PRESENT(mpi_io)) parallel_write = mpi_io
IF (PRESENT(max_file_size_mb)) my_max_file_size_mb = max_file_size_mb
CPASSERT(my_max_file_size_mb >= 0)
my_stride = 1
IF (PRESENT(stride)) THEN
IF (SIZE(stride) /= 1 .AND. SIZE(stride) /= 3) &
@ -89,11 +96,18 @@ CONTAINS
ELSE
my_stride = stride(1:3)
END IF
CPASSERT(my_stride(1) > 0)
CPASSERT(my_stride(2) > 0)
CPASSERT(my_stride(3) > 0)
END IF
IF (my_max_file_size_mb > 0) THEN
! A single grid point takes up 13 bytes, which is 1.3e-05 MB.
compression_factor = 1.3e-05_dp*PRODUCT(REAL(pw%pw_grid%npts, dp))/max_file_size_mb
my_stride(:) = INT(compression_factor**(1.0/3.0)) + 1
END IF
CPASSERT(my_stride(1) > 0)
CPASSERT(my_stride(2) > 0)
CPASSERT(my_stride(3) > 0)
IF (.NOT. parallel_write) THEN
IF (unit_nr > 0) THEN
! this format seems to work for e.g. molekel and gOpenmol

10
src/qs_scf_post_gpw.F
View file

@ -214,8 +214,6 @@ MODULE qs_scf_post_gpw
PUBLIC :: make_lumo_gpw
! **************************************************************************************************
CONTAINS
! **************************************************************************************************
@ -1081,7 +1079,9 @@ CONTAINS
mpi_io=mpi_io)
WRITE (title, *) "WAVEFUNCTION ", ivector, " spin ", ispin, " i.e. HOMO - ", ivector - homo
CALL cp_pw_to_cube(wf_r, unit_nr, title, particles=particles, &
stride=section_get_ivals(dft_section, "PRINT%MO_CUBES%STRIDE"), mpi_io=mpi_io)
stride=section_get_ivals(dft_section, "PRINT%MO_CUBES%STRIDE"), &
max_file_size_mb=section_get_rval(dft_section, "PRINT%MO_CUBES%MAX_FILE_SIZE_MB"), &
mpi_io=mpi_io)
CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%MO_CUBES", mpi_io=mpi_io)
END DO
IF (ASSOCIATED(list_index)) DEALLOCATE (list_index)
@ -1168,7 +1168,9 @@ CONTAINS
mpi_io=mpi_io)
WRITE (title, *) "WAVEFUNCTION ", index_mo, " spin ", ispin, " i.e. LUMO + ", ifirst + ivector - 2
CALL cp_pw_to_cube(wf_r, unit_nr, title, particles=particles, &
stride=section_get_ivals(dft_section, "PRINT%MO_CUBES%STRIDE"), mpi_io=mpi_io)
stride=section_get_ivals(dft_section, "PRINT%MO_CUBES%STRIDE"), &
max_file_size_mb=section_get_rval(dft_section, "PRINT%MO_CUBES%MAX_FILE_SIZE_MB"), &
mpi_io=mpi_io)
CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%MO_CUBES", mpi_io=mpi_io)
END DO
END IF

10
tests/QS/regtest-gapw-1/c8_pmix_gapw_all.inp
View file

@ -23,11 +23,11 @@
QS_SCF 100
&END EACH
&END MO
## &MO_CUBES
## NHOMO 64
## NLUMO 20
## WRITE_CUBE F
## &END
&MO_CUBES
MAX_FILE_SIZE_MB 0.01
NHOMO 1
NLUMO 1
&END MO_CUBES
&END PRINT
&QS
EXTRAPOLATION PS