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Add current+maximum cutoff radius to the warning of too large cutoff radius in HFX

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Frederick Stein 2026-01-29 16:26:00 +01:00 • committed by Frederick Stein
parent 77dd534c16
commit b330c0f5f4
1 changed files with 18 additions and 12 deletions
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30
src/hfx_types.F
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@ -75,6 +75,7 @@ MODULE hfx_types
nso
USE particle_methods, ONLY: get_particle_set
USE particle_types, ONLY: particle_type
USE physcon, ONLY: a_bohr
USE qs_integral_utils, ONLY: basis_set_list_setup
USE qs_kind_types, ONLY: get_qs_kind,&
get_qs_kind_set,&
@ -2093,20 +2094,25 @@ CONTAINS
l_min = 0.5_dp*l_min
IF (x_data%potential_parameter%cutoff_radius >= l_min) THEN
IF (.NOT. do_kpoints) THEN
CALL cp_warn(__LOCATION__, &
"Periodic Hartree Fock calculation requested with the use "// &
"of a truncated or shortrange potential. The cutoff radius is larger than half "// &
"the minimal cell dimension. This may lead to unphysical "// &
"total energies. Reduce the cutoff radius in order to avoid "// &
"possible problems.")
WRITE (error_msg, "(A,F6.3,A,F6.3,A)") &
"Periodic Hartree Fock calculation requested with the use "// &
"of a truncated or shortrange potential. "// &
"The cutoff radius (", x_data%potential_parameter%cutoff_radius/a_bohr*1e-10_dp, &
" A) is larger than half the minimal cell dimension (", &
l_min/a_bohr*1e-10_dp, " A). This may lead to unphysical "// &
"total energies. Reduce the cutoff radius in order to avoid "// &
"possible problems."
ELSE
CALL cp_warn(__LOCATION__, &
"K-point Hartree-Fock calculation requested with the use of a "// &
"truncated or shortrange potential. The cutoff radius is larger than "// &
"half the minimal Born-von Karman supercell dimension. This may lead "// &
"to unphysical total energies. Reduce the cutoff radius or increase "// &
"the number of K-points in order to avoid possible problems.")
WRITE (error_msg, "(A,F6.3,A,F6.3,A)") &
"K-point Hartree-Fock calculation requested with the use of a "// &
"truncated or shortrange potential. The cutoff radius (", &
x_data%potential_parameter%cutoff_radius/a_bohr*1e-10_dp, &
" A) is larger than half the minimal Born-von Karman supercell dimension (", &
l_min/a_bohr*1e-10_dp, " A). This may lead "// &
"to unphysical total energies. Reduce the cutoff radius or increase "// &
"the number of K-points in order to avoid possible problems."
END IF
CALL cp_warn(__LOCATION__, error_msg)
END IF
END IF
END IF