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atom.F
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atom.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
MODULE atom
USE atom_basis, ONLY: atom_basis_opt
USE atom_energy, ONLY: atom_energy_opt
USE atom_pseudo, ONLY: atom_pseudo_opt
USE cp_log_handling, ONLY: cp_get_default_logger,&
cp_logger_type
USE cp_output_handling, ONLY: cp_print_key_finished_output,&
cp_print_key_unit_nr
USE header, ONLY: atom_footer,&
atom_header
USE input_constants, ONLY: atom_basis_run,&
atom_energy_run,&
atom_no_run,&
atom_pseudo_run
USE input_section_types, ONLY: section_vals_get_subs_vals,&
section_vals_type,&
section_vals_val_get
USE kinds, ONLY: default_string_length
USE periodic_table, ONLY: nelem,&
ptable
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
PUBLIC :: atom_code
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'atom'
CONTAINS
! **************************************************************************************************
!> \brief Driver routine to perform atomic calculations.
!> \param root_section root input section
!> \par History
!> * 08.2008 created [Juerg Hutter]
! **************************************************************************************************
SUBROUTINE atom_code(root_section)
TYPE(section_vals_type), POINTER :: root_section
CHARACTER(len=*), PARAMETER :: routineN = 'atom_code'
INTEGER :: handle, iw, run_type_id
TYPE(cp_logger_type), POINTER :: logger
TYPE(section_vals_type), POINTER :: atom_section
CALL timeset(routineN, handle)
logger => cp_get_default_logger()
NULLIFY (atom_section)
atom_section => section_vals_get_subs_vals(root_section, "ATOM")
iw = cp_print_key_unit_nr(logger, atom_section, "PRINT%PROGRAM_BANNER", extension=".log")
CALL atom_header(iw)
CALL cp_print_key_finished_output(iw, logger, atom_section, "PRINT%PROGRAM_BANNER")
CALL atom_test(atom_section)
CALL section_vals_val_get(atom_section, "RUN_TYPE", i_val=run_type_id)
SELECT CASE (run_type_id)
CASE (atom_no_run)
! do (almost) nothing
CASE (atom_energy_run)
CALL atom_energy_opt(atom_section)
CASE (atom_basis_run)
CALL atom_basis_opt(atom_section)
CASE (atom_pseudo_run)
CALL atom_pseudo_opt(atom_section)
CASE default
CPABORT("")
END SELECT
iw = cp_print_key_unit_nr(logger, atom_section, "PRINT%PROGRAM_BANNER", extension=".log")
CALL atom_footer(iw)
CALL cp_print_key_finished_output(iw, logger, atom_section, "PRINT%PROGRAM_BANNER")
CALL timestop(handle)
END SUBROUTINE atom_code
! **************************************************************************************************
!> \brief Check consistency between the element symbol and its atomic number.
!> \param atom_section ATOM input section
!> \par History
!> * 08.2008 created [Juerg Hutter]
! **************************************************************************************************
SUBROUTINE atom_test(atom_section)
TYPE(section_vals_type), POINTER :: atom_section
CHARACTER(len=*), PARAMETER :: routineN = 'atom_test'
CHARACTER(len=2) :: elem
CHARACTER(len=default_string_length) :: z_string
INTEGER :: handle, i, z
LOGICAL :: explicit_elem, explicit_z
CALL timeset(routineN, handle)
CALL section_vals_val_get(atom_section, "ATOMIC_NUMBER", i_val=z, explicit=explicit_z)
CALL section_vals_val_get(atom_section, "ELEMENT", c_val=elem, explicit=explicit_elem)
IF (explicit_z .AND. (z <= 0 .AND. z > nelem)) THEN
! an explicit atomic number is not found in the periodic table
WRITE (z_string, '(I0)') z
CALL cp_abort(__LOCATION__, &
"The element with the atomic number "//TRIM(z_string)//" is not found in the periodic table.")
END IF
IF (explicit_elem) THEN
! check that the element symbol is part of the periodic table
DO i = 1, nelem
IF (ptable(i)%symbol == elem) EXIT
END DO
IF (i > nelem) THEN
CALL cp_abort(__LOCATION__, &
"The element symbol ("//TRIM(elem)//") is not found in the periodic table.")
END IF
END IF
IF (explicit_z .AND. explicit_elem) THEN
! check that the element symbol read from the input file
! matches for the explicitly given atomic number
IF (ptable(z)%symbol /= elem) THEN
WRITE (z_string, '(I0)') z
CALL cp_abort(__LOCATION__, &
"The element symbol ("//TRIM(elem)// &
") contradicts with the explicitly given atomic number ("// &
TRIM(z_string)//").")
END IF
ELSE IF (.NOT. (explicit_z .OR. explicit_elem)) THEN
! default (implicit) element symbol and atomic number are usually consistent,
! but check them just in case
CPASSERT(ptable(z)%symbol == elem)
END IF
CALL timestop(handle)
END SUBROUTINE atom_test
END MODULE atom