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NEGF: add new print options (#1190)
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* NEGF: add new print options

New section
NEGF%PRINT%PROGRAM_RUN_INFO
and new keyword
NEGF%PRINT%PROGRAM_RUN_INFO%PRINT_LEVEL
for control of printing levels.
Now "silent" is silent, etc.

CPABORT => CPWARN in src/qs_moments.F:1347,
it blocked print level HIGH for some structures.
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@dryndyk
dryndyk committed Dec 2, 2020
1 parent 97d9c2f commit 3188355
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Showing 3 changed files with 94 additions and 8 deletions.
62 changes: 58 additions & 4 deletions src/input_cp2k_negf.F
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Original file line number Diff line number Diff line change
Expand Up @@ -13,7 +13,11 @@ MODULE input_cp2k_negf
USE bibliography, ONLY: Bailey2006,&
Papior2017
USE cp_output_handling, ONLY: cp_print_key_section_create,&
high_print_level
debug_print_level,&
high_print_level,&
low_print_level,&
medium_print_level,&
silent_print_level
USE input_constants, ONLY: negfint_method_cc,&
negfint_method_simpson
USE input_keyword_types, ONLY: keyword_create,&
Expand Down Expand Up @@ -206,14 +210,18 @@ SUBROUTINE create_negf_section(section)
CALL keyword_release(keyword)

! PRINT subsection
CALL section_create(subsection, __LOCATION__, "PRINT", "Print properties for the scattering region.", &
CALL section_create(subsection, __LOCATION__, "PRINT", "Printing of information during the NEGF.", &
repeats=.FALSE.)

CALL create_print_dos_section(print_key, "DOS", "the Density of States (DOS)")
CALL create_print_program_run_info_section(print_key)
CALL section_add_subsection(subsection, print_key)
CALL section_release(print_key)

CALL create_print_dos_section(print_key, "DOS", "the Density of States (DOS) in the scattering region")
CALL section_add_subsection(subsection, print_key)
CALL section_release(print_key)

CALL create_print_dos_section(print_key, "TRANSMISSION", "the Transmission Coefficient")
CALL create_print_dos_section(print_key, "TRANSMISSION", "the transmission coefficient")
CALL section_add_subsection(subsection, print_key)
CALL section_release(print_key)

Expand Down Expand Up @@ -347,6 +355,52 @@ SUBROUTINE create_atomlist_section(section, name, description, repeats)
CALL keyword_release(keyword)
END SUBROUTINE create_atomlist_section

! **************************************************************************************************
!> \brief Create the PROGRAM_RUN_INFO print section.
!> \param section section to create
!> \par History
!> * 11.2020 created [Dmitry Ryndyk]
! **************************************************************************************************
SUBROUTINE create_print_program_run_info_section(section)

TYPE(section_type), POINTER :: section

TYPE(keyword_type), POINTER :: keyword

CALL cp_print_key_section_create(section, __LOCATION__, "PROGRAM_RUN_INFO", &
description="Controls the printing of basic information during the NEGF.", &
print_level=low_print_level, filename="__STD_OUT__")
NULLIFY (keyword)

CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="Level starting at which this property is printed", &
usage="_SECTION_PARAMETERS_", &
default_i_val=low_print_level, lone_keyword_i_val=low_print_level, &
enum_c_vals=s2a("on", "off", "silent", "low", "medium", "high", "debug"), &
enum_i_vals=(/silent_print_level - 1, debug_print_level + 1, &
silent_print_level, low_print_level, &
medium_print_level, high_print_level, debug_print_level/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)

CALL keyword_create(keyword, __LOCATION__, name="PRINT_LEVEL", &
variants=(/"IOLEVEL"/), &
description="Determines the verbose level for this section "// &
"additionally to GLOBAL%PRINT_LEVEL and SECTION_PARAMETERS, "// &
"which switch on printing.", &
usage="PRINT_LEVEL HIGH", &
default_i_val=low_print_level, enum_c_vals= &
s2a("SILENT", "LOW", "MEDIUM", "HIGH", "DEBUG"), &
enum_desc=s2a("No output", &
"Little output", "Quite some output", "Lots of output", &
"Everything is written out, useful for debugging purposes only"), &
enum_i_vals=(/silent_print_level, low_print_level, medium_print_level, &
high_print_level, debug_print_level/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)

END SUBROUTINE create_print_program_run_info_section

! **************************************************************************************************
!> \brief Create the DOS print section.
!> \param section section to create
Expand Down
38 changes: 35 additions & 3 deletions src/negf_methods.F
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Original file line number Diff line number Diff line change
Expand Up @@ -40,7 +40,9 @@ MODULE negf_methods
USE cp_output_handling, ONLY: cp_p_file,&
cp_print_key_finished_output,&
cp_print_key_should_output,&
cp_print_key_unit_nr
cp_print_key_unit_nr,&
debug_print_level,&
high_print_level
USE cp_para_types, ONLY: cp_para_env_type
USE cp_subsys_types, ONLY: cp_subsys_type
USE dbcsr_api, ONLY: dbcsr_copy,&
Expand Down Expand Up @@ -155,8 +157,9 @@ SUBROUTINE do_negf(force_env)

CHARACTER(len=default_string_length) :: contact_id_str
INTEGER :: handle, icontact, ispin, log_unit, &
ncontacts, npoints, nspins, print_unit
LOGICAL :: should_output
ncontacts, npoints, nspins, &
print_level, print_unit
LOGICAL :: should_output, verbose_output
REAL(kind=dp) :: energy_max, energy_min
REAL(kind=dp), DIMENSION(2) :: current
TYPE(cp_blacs_env_type), POINTER :: blacs_env
Expand Down Expand Up @@ -194,9 +197,38 @@ SUBROUTINE do_negf(force_env)
CALL negf_control_create(negf_control)
CALL read_negf_control(negf_control, root_section, cp_subsys)

! print unit, if log_unit > 0, otherwise no output
log_unit = cp_print_key_unit_nr(logger, negf_section, "PRINT%PROGRAM_RUN_INFO", extension=".Log")

! print levels, are used if log_unit > 0
IF (log_unit > 0) THEN
CALL section_vals_val_get(negf_section, "PRINT%PROGRAM_RUN_INFO%PRINT_LEVEL", i_val=print_level)
SELECT CASE (print_level)
CASE (high_print_level, debug_print_level)
verbose_output = .TRUE.
CASE DEFAULT
verbose_output = .FALSE.
END SELECT
END IF

IF (log_unit > 0) THEN
WRITE (log_unit, '(/,T2,A,T62)') "COMPUTE THE RELEVANT HAMILTONIAN MATRICES"
END IF

CALL negf_sub_env_create(sub_env, negf_control, blacs_env, global_env%blacs_grid_layout, global_env%blacs_repeatable)
CALL negf_env_create(negf_env, sub_env, negf_control, force_env, negf_mixing_section, log_unit)

IF (log_unit > 0 .AND. verbose_output) THEN
DO icontact = 1, SIZE(negf_control%contacts)
WRITE (log_unit, "(/,' NEGF| Atoms in the contact region',I2,':',I4)") &
icontact, SIZE(negf_control%contacts(icontact)%atomlist_bulk)
WRITE (log_unit, "(16I5)") negf_control%contacts(icontact)%atomlist_bulk
END DO
WRITE (log_unit, "(/,' NEGF| Atoms in the full scattering region:',I4)") SIZE(negf_control%atomlist_S_screening)
WRITE (log_unit, "(16I5)") negf_control%atomlist_S_screening
WRITE (log_unit, *)
END IF

! compute contact Fermi level as well as requested properties
ncontacts = SIZE(negf_control%contacts)
DO icontact = 1, ncontacts
Expand Down
2 changes: 1 addition & 1 deletion src/qs_moments.F
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Original file line number Diff line number Diff line change
Expand Up @@ -1344,7 +1344,7 @@ SUBROUTINE qs_moment_berry_phase(qs_env, magnetic, nmoments, reference, ref_poin
DO ispin = 1, dft_control%nspins
CALL get_mo_set(mo_set=mos(ispin)%mo_set, maxocc=occ, uniform_occupation=uniform)
IF (.NOT. uniform) THEN
CPABORT("Berry phase moments for non uniform MOs' occupation numbers not implemented")
CPWARN("Berry phase moments for non uniform MOs' occupation numbers not implemented")
END IF
END DO
Expand Down

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