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cp2k_debug.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2021 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief Debug energy and derivatives w.r.t. finite differences
!> \note
!> Use INTERPOLATION USE_GUESS, in order to perform force and energy
!> calculations with the same density. This is not compulsory when iterating
!> to selfconsistency, but essential in the non-selfconsistent case [08.2005,TdK].
!> \par History
!> 12.2004 created [tlaino]
!> 08.2005 consistent_energies option added, to allow FD calculations
!> with the correct energies in the non-selfconsistent case, but
!> keep in mind, that the QS energies and forces are then NOT
!> consistent to each other [TdK].
!> 08.2005 In case the Harris functional is used, consistent_energies is
!> et to .FALSE., otherwise the QS energies are spuriously used [TdK].
!> 01.2015 Remove Harris functional option
!> - Revised (20.11.2013,MK)
!> \author Teodoro Laino
! **************************************************************************************************
MODULE cp2k_debug
USE cell_types, ONLY: cell_type
USE cp_control_types, ONLY: dft_control_type
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 cp_para_types, ONLY: cp_para_env_type
USE cp_result_methods, ONLY: get_results,&
test_for_result
USE cp_result_types, ONLY: cp_result_type
USE cp_subsys_types, ONLY: cp_subsys_get,&
cp_subsys_type
USE force_env_methods, ONLY: force_env_calc_energy_force,&
force_env_calc_num_pressure
USE force_env_types, ONLY: force_env_get,&
force_env_type,&
use_qs_force
USE input_constants, ONLY: do_stress_analytical,&
do_stress_diagonal_anal,&
do_stress_diagonal_numer,&
do_stress_numerical
USE input_section_types, ONLY: section_vals_get_subs_vals,&
section_vals_type,&
section_vals_val_get
USE kinds, ONLY: default_string_length,&
dp
USE particle_methods, ONLY: write_fist_particle_coordinates,&
write_qs_particle_coordinates
USE particle_types, ONLY: particle_type
USE qs_environment_types, ONLY: get_qs_env
USE qs_kind_types, ONLY: qs_kind_type
USE virial_types, ONLY: cp_virial,&
virial_create,&
virial_release,&
virial_set,&
virial_type,&
zero_virial
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp2k_debug'
REAL(KIND=dp), PRIVATE, PARAMETER :: maxerr = 5.0_dp
PUBLIC :: cp2k_debug_energy_and_forces
CONTAINS
! **************************************************************************************************
!> \brief ...
!> \param force_env ...
! **************************************************************************************************
SUBROUTINE cp2k_debug_energy_and_forces(force_env)
TYPE(force_env_type), POINTER :: force_env
CHARACTER(LEN=3*default_string_length) :: message
CHARACTER(LEN=60) :: line
CHARACTER(LEN=default_string_length) :: description
INTEGER :: i, ip, iw, j, k, np, stress_tensor
LOGICAL :: check_failed, debug_dipole, &
debug_forces, debug_polar, &
debug_stress_tensor, skip, &
stop_on_mismatch
REAL(KIND=dp) :: amplitude, dd, de, derr, difference, dx, &
eps_no_error_check, std_value, &
sum_of_differences
REAL(KIND=dp), DIMENSION(2) :: numer_energy
REAL(KIND=dp), DIMENSION(3) :: dipole_moment, dipole_numer, err, &
my_maxerr, poldir
REAL(KIND=dp), DIMENSION(3, 2) :: dipn
REAL(KIND=dp), DIMENSION(3, 3) :: polar_analytic, polar_numeric
REAL(KIND=dp), DIMENSION(9) :: pvals
REAL(KIND=dp), DIMENSION(:, :), POINTER :: analyt_forces, numer_forces
TYPE(cell_type), POINTER :: cell
TYPE(cp_logger_type), POINTER :: logger
TYPE(cp_para_env_type), POINTER :: para_env
TYPE(cp_result_type), POINTER :: results
TYPE(cp_subsys_type), POINTER :: subsys
TYPE(dft_control_type), POINTER :: dft_control
TYPE(particle_type), DIMENSION(:), POINTER :: particles
TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
TYPE(section_vals_type), POINTER :: root_section, subsys_section
TYPE(virial_type), POINTER :: virial, virial_analytical, &
virial_numerical
NULLIFY (analyt_forces, numer_forces, subsys, particles)
root_section => force_env%root_section
CALL force_env_get(force_env, para_env=para_env, subsys=subsys, cell=cell)
subsys_section => section_vals_get_subs_vals(force_env%force_env_section, &
"SUBSYS")
CALL section_vals_val_get(root_section, "DEBUG%DEBUG_STRESS_TENSOR", &
l_val=debug_stress_tensor)
CALL section_vals_val_get(root_section, "DEBUG%DEBUG_FORCES", &
l_val=debug_forces)
CALL section_vals_val_get(root_section, "DEBUG%DEBUG_DIPOLE", &
l_val=debug_dipole)
CALL section_vals_val_get(root_section, "DEBUG%DEBUG_POLARIZABILITY", &
l_val=debug_polar)
CALL section_vals_val_get(root_section, "DEBUG%DX", &
r_val=dx)
CALL section_vals_val_get(root_section, "DEBUG%DE", &
r_val=de)
dx = ABS(dx)
CALL section_vals_val_get(root_section, "DEBUG%EPS_NO_ERROR_CHECK", &
r_val=eps_no_error_check)
eps_no_error_check = MAX(eps_no_error_check, EPSILON(0.0_dp))
CALL section_vals_val_get(root_section, "DEBUG%STOP_ON_MISMATCH", &
l_val=stop_on_mismatch)
logger => cp_get_default_logger()
iw = cp_print_key_unit_nr(logger, root_section, "DEBUG%PROGRAM_RUN_INFO", &
extension=".log")
IF (debug_stress_tensor) THEN
! To debug stress tensor the stress tensor calculation must be
! first enabled..
CALL section_vals_val_get(force_env%force_env_section, "STRESS_TENSOR", &
i_val=stress_tensor)
skip = .FALSE.
SELECT CASE (stress_tensor)
CASE (do_stress_analytical, do_stress_diagonal_anal)
! OK
CASE (do_stress_numerical, do_stress_diagonal_numer)
! Nothing to check
CALL cp_warn(__LOCATION__, "Numerical stress tensor was requested in "// &
"the FORCE_EVAL section. Nothing to debug!")
skip = .TRUE.
CASE DEFAULT
CALL cp_warn(__LOCATION__, "Stress tensor calculation was not enabled in "// &
"the FORCE_EVAL section. Nothing to debug!")
skip = .TRUE.
END SELECT
IF (.NOT. skip) THEN
! Compute the analytical stress tensor
CALL cp_subsys_get(subsys, virial=virial)
CALL virial_set(virial, pv_numer=.FALSE.)
CALL force_env_calc_energy_force(force_env, &
calc_force=.TRUE., &
calc_stress_tensor=.TRUE.)
! Retrieve the analytical virial
CALL virial_create(virial_analytical)
CALL zero_virial(virial_analytical)
CALL cp_virial(virial, virial_analytical)
! Debug stress tensor (numerical vs analytical)
CALL virial_set(virial, pv_numer=.TRUE.)
CALL force_env_calc_num_pressure(force_env, dx=dx)
! Retrieve the numerical virial
CALL cp_subsys_get(subsys, virial=virial)
CALL virial_create(virial_numerical)
CALL zero_virial(virial_numerical)
CALL cp_virial(virial, virial_numerical)
! Print results
IF (iw > 0) THEN
WRITE (UNIT=iw, FMT="((T2,A))") &
"DEBUG| Numerical pv_virial [a.u.]"
WRITE (UNIT=iw, FMT="((T2,A,T21,3(1X,F19.12)))") &
("DEBUG|", virial_numerical%pv_virial(i, 1:3), i=1, 3)
WRITE (UNIT=iw, FMT="(/,(T2,A))") &
"DEBUG| Analytical pv_virial [a.u.]"
WRITE (UNIT=iw, FMT="((T2,A,T21,3(1X,F19.12)))") &
("DEBUG|", virial_analytical%pv_virial(i, 1:3), i=1, 3)
WRITE (UNIT=iw, FMT="(/,(T2,A))") &
"DEBUG| Difference pv_virial [a.u.]"
WRITE (UNIT=iw, FMT="((T2,A,T21,3(1X,F19.12)))") &
("DEBUG|", virial_numerical%pv_virial(i, 1:3) - virial_analytical%pv_virial(i, 1:3), i=1, 3)
WRITE (UNIT=iw, FMT="(T2,A,T61,F20.12)") &
"DEBUG| Sum of differences", &
SUM(ABS(virial_numerical%pv_virial(:, :) - virial_analytical%pv_virial(:, :)))
END IF
! Check and abort on failure
check_failed = .FALSE.
IF (iw > 0) THEN
WRITE (UNIT=iw, FMT="(/T2,A)") &
"DEBUG| Relative error pv_virial"
WRITE (UNIT=iw, FMT="(T2,A,T61,ES20.8)") &
"DEBUG| Threshold value for error check [a.u.]", eps_no_error_check
END IF
DO i = 1, 3
err(:) = 0.0_dp
DO k = 1, 3
IF (ABS(virial_analytical%pv_virial(i, k)) >= eps_no_error_check) THEN
err(k) = 100.0_dp*(virial_numerical%pv_virial(i, k) - virial_analytical%pv_virial(i, k))/ &
virial_analytical%pv_virial(i, k)
WRITE (UNIT=line(20*(k - 1) + 1:20*k), FMT="(1X,F17.2,A2)") err(k), " %"
ELSE
WRITE (UNIT=line(20*(k - 1) + 1:20*k), FMT="(17X,A3)") "- %"
END IF
END DO
IF (iw > 0) THEN
WRITE (UNIT=iw, FMT="(T2,A,T21,A60)") &
"DEBUG|", line
END IF
IF (ANY(ABS(err(1:3)) > maxerr)) check_failed = .TRUE.
END DO
IF (iw > 0) THEN
WRITE (UNIT=iw, FMT="(T2,A,T61,F18.2,A2)") &
"DEBUG| Maximum accepted error", maxerr, " %"
END IF
CALL virial_release(virial_analytical)
CALL virial_release(virial_numerical)
IF (check_failed) THEN
message = "A mismatch between the analytical and the numerical "// &
"stress tensor has been detected. Check the implementation "// &
"of the stress tensor"
IF (stop_on_mismatch) THEN
CPABORT(TRIM(message))
ELSE
CPWARN(TRIM(message))
END IF
END IF
END IF
END IF
IF (debug_forces) THEN
! Debug forces (numerical vs analytical)
particles => subsys%particles%els
SELECT CASE (force_env%in_use)
CASE (use_qs_force)
CALL get_qs_env(force_env%qs_env, qs_kind_set=qs_kind_set)
CALL write_qs_particle_coordinates(particles, qs_kind_set, subsys_section, "DEBUG")
CASE DEFAULT
CALL write_fist_particle_coordinates(particles, subsys_section, charges=Null())
END SELECT
! First evaluate energy and forces
CALL force_env_calc_energy_force(force_env, &
calc_force=.TRUE., &
calc_stress_tensor=.FALSE.)
! Copy forces in array and start the numerical calculation
IF (ASSOCIATED(analyt_forces)) DEALLOCATE (analyt_forces)
np = subsys%particles%n_els
ALLOCATE (analyt_forces(np, 3))
DO ip = 1, np
analyt_forces(ip, 1:3) = particles(ip)%f(1:3)
END DO
! Loop on atoms and coordinates
IF (ASSOCIATED(numer_forces)) DEALLOCATE (numer_forces)
ALLOCATE (numer_forces(subsys%particles%n_els, 3))
Atom: DO ip = 1, np
Coord: DO k = 1, 3
numer_energy = 0.0_dp
std_value = particles(ip)%r(k)
DO j = 1, 2
particles(ip)%r(k) = std_value - (-1.0_dp)**j*dx
SELECT CASE (force_env%in_use)
CASE (use_qs_force)
CALL get_qs_env(force_env%qs_env, qs_kind_set=qs_kind_set)
CALL write_qs_particle_coordinates(particles, qs_kind_set, subsys_section, "DEBUG")
CASE DEFAULT
CALL write_fist_particle_coordinates(particles, subsys_section, charges=Null())
END SELECT
! Compute energy
CALL force_env_calc_energy_force(force_env, &
calc_force=.FALSE., &
calc_stress_tensor=.FALSE., &
consistent_energies=.TRUE.)
CALL force_env_get(force_env, potential_energy=numer_energy(j))
END DO
particles(ip)%r(k) = std_value
numer_forces(ip, k) = -0.5_dp*(numer_energy(1) - numer_energy(2))/dx
IF (iw > 0) THEN
WRITE (UNIT=iw, FMT="(/,T2,A,T17,A,F7.4,A,T34,A,F7.4,A,T52,A,T68,A)") &
"DEBUG| Atom", "E("//ACHAR(119 + k)//" +", dx, ")", &
"E("//ACHAR(119 + k)//" -", dx, ")", &
"f(numerical)", "f(analytical)"
WRITE (UNIT=iw, FMT="(T2,A,I5,4(1X,F16.8))") &
"DEBUG|", ip, numer_energy(1:2), numer_forces(ip, k), analyt_forces(ip, k)
END IF
END DO Coord
! Check analytical forces using the numerical forces as reference
my_maxerr = maxerr
err(1:3) = 0.0_dp
DO k = 1, 3
! Calculate percentage but ignore very small force values
IF (ABS(analyt_forces(ip, k)) >= eps_no_error_check) THEN
err(k) = 100.0_dp*(numer_forces(ip, k) - analyt_forces(ip, k))/analyt_forces(ip, k)
END IF
! Increase error tolerance for small force values
IF (ABS(analyt_forces(ip, k)) <= 0.0001_dp) my_maxerr(k) = 5.0_dp*my_maxerr(k)
END DO
IF (iw > 0) THEN
WRITE (UNIT=iw, FMT="(/,T2,A)") &
"DEBUG| Atom Coordinate f(numerical) f(analytical) Difference Error [%]"
DO k = 1, 3
difference = analyt_forces(ip, k) - numer_forces(ip, k)
IF (ABS(analyt_forces(ip, k)) >= eps_no_error_check) THEN
WRITE (UNIT=iw, FMT="(T2,A,I5,T19,A1,T26,F14.8,T42,F14.8,T57,F12.8,T71,F10.2)") &
"DEBUG|", ip, ACHAR(119 + k), numer_forces(ip, k), analyt_forces(ip, k), difference, err(k)
ELSE
WRITE (UNIT=iw, FMT="(T2,A,I5,T19,A1,T26,F14.8,T42,F14.8,T57,F12.8,T80,A1)") &
"DEBUG|", ip, ACHAR(119 + k), numer_forces(ip, k), analyt_forces(ip, k), difference, "-"
END IF
END DO
END IF
IF (ANY(ABS(err(1:3)) > my_maxerr(1:3))) THEN
message = "A mismatch between analytical and numerical forces "// &
"has been detected. Check the implementation of the "// &
"analytical force calculation"
IF (stop_on_mismatch) THEN
CPABORT(message)
ELSE
CPWARN(message)
END IF
END IF
END DO Atom
! Print summary
IF (iw > 0) THEN
WRITE (UNIT=iw, FMT="(/,(T2,A))") &
"DEBUG|======================== BEGIN OF SUMMARY ===============================", &
"DEBUG| Atom Coordinate f(numerical) f(analytical) Difference Error [%]"
sum_of_differences = 0.0_dp
DO ip = 1, np
err(1:3) = 0.0_dp
DO k = 1, 3
difference = analyt_forces(ip, k) - numer_forces(ip, k)
IF (ABS(analyt_forces(ip, k)) >= eps_no_error_check) THEN
err(k) = 100_dp*(numer_forces(ip, k) - analyt_forces(ip, k))/analyt_forces(ip, k)
WRITE (UNIT=iw, FMT="(T2,A,I5,T19,A1,T26,F14.8,T42,F14.8,T57,F12.8,T71,F10.2)") &
"DEBUG|", ip, ACHAR(119 + k), numer_forces(ip, k), analyt_forces(ip, k), difference, err(k)
ELSE
WRITE (UNIT=iw, FMT="(T2,A,I5,T19,A1,T26,F14.8,T42,F14.8,T57,F12.8,T80,A1)") &
"DEBUG|", ip, ACHAR(119 + k), numer_forces(ip, k), analyt_forces(ip, k), difference, "-"
END IF
sum_of_differences = sum_of_differences + ABS(difference)
END DO
END DO
WRITE (UNIT=iw, FMT="(T2,A,T57,F12.8)") &
"DEBUG| Sum of differences:", sum_of_differences
WRITE (UNIT=iw, FMT="(T2,A)") &
"DEBUG|======================== END OF SUMMARY ================================="
END IF
! Release work storage
IF (ASSOCIATED(analyt_forces)) DEALLOCATE (analyt_forces)
IF (ASSOCIATED(numer_forces)) DEALLOCATE (numer_forces)
END IF
IF (debug_dipole) THEN
IF (force_env%in_use == use_qs_force) THEN
CALL get_qs_env(force_env%qs_env, dft_control=dft_control)
poldir = (/0.0_dp, 0.0_dp, 1.0_dp/)
amplitude = 0.0_dp
CALL set_efield(dft_control, amplitude, poldir)
CALL force_env_calc_energy_force(force_env, calc_force=.TRUE.)
CALL get_qs_env(force_env%qs_env, results=results)
description = "[DIPOLE]"
IF (test_for_result(results, description=description)) THEN
CALL get_results(results, description=description, values=dipole_moment)
ELSE
CALL cp_warn(__LOCATION__, "Debug of dipole moments needs DFT/PRINT/MOMENTS section enabled")
CPABORT("DEBUG")
END IF
amplitude = de
DO k = 1, 3
poldir = 0.0_dp
poldir(k) = 1.0_dp
DO j = 1, 2
poldir = -1.0_dp*poldir
CALL set_efield(dft_control, amplitude, poldir)
CALL force_env_calc_energy_force(force_env, calc_force=.FALSE.)
CALL force_env_get(force_env, potential_energy=numer_energy(j))
END DO
dipole_numer(k) = 0.5_dp*(numer_energy(1) - numer_energy(2))/de
END DO
IF (iw > 0) THEN
WRITE (UNIT=iw, FMT="(/,(T2,A))") &
"DEBUG|========================= DIPOLE MOMENTS ================================", &
"DEBUG| Coordinate D(numerical) D(analytical) Difference Error [%]"
DO k = 1, 3
dd = dipole_moment(k) - dipole_numer(k)
IF (ABS(dipole_moment(k)) > eps_no_error_check) THEN
derr = 100._dp*dd/dipole_moment(k)
WRITE (UNIT=iw, FMT="(T13,A1,T21,F16.8,T38,F16.8,T56,G12.3,T72,F9.3)") &
ACHAR(119 + k), dipole_numer(k), dipole_moment(k), dd, derr
ELSE
WRITE (UNIT=iw, FMT="(T13,A1,T21,F16.8,T38,F16.8,T56,G12.3)") &
ACHAR(119 + k), dipole_numer(k), dipole_moment(k), dd
END IF
END DO
WRITE (UNIT=iw, FMT="((T2,A))") &
"DEBUG|========================================================================="
WRITE (UNIT=iw, FMT="(T2,A,T61,E20.12)") ' DIPOLE : CheckSum =', SUM(dipole_moment)
END IF
ELSE
CALL cp_warn(__LOCATION__, "Debug of dipole moments only for Quickstep code available")
END IF
END IF
IF (debug_polar) THEN
IF (force_env%in_use == use_qs_force) THEN
CALL get_qs_env(force_env%qs_env, dft_control=dft_control)
poldir = (/0.0_dp, 0.0_dp, 1.0_dp/)
amplitude = 0.0_dp
CALL set_efield(dft_control, amplitude, poldir)
CALL force_env_calc_energy_force(force_env, calc_force=.FALSE.)
CALL get_qs_env(force_env%qs_env, results=results)
description = "[POLAR]"
IF (test_for_result(results, description=description)) THEN
CALL get_results(results, description=description, values=pvals)
polar_analytic(1:3, 1:3) = RESHAPE(pvals(1:9), (/3, 3/))
ELSE
CALL cp_warn(__LOCATION__, "Debug of polarizabilities needs PROPERTIES/LINRES/POLAR section enabled")
CPABORT("DEBUG")
END IF
description = "[DIPOLE]"
IF (.NOT. test_for_result(results, description=description)) THEN
CALL cp_warn(__LOCATION__, "Debug of polarizabilities need DFT/PRINT/MOMENTS section enabled")
CPABORT("DEBUG")
END IF
amplitude = de
DO k = 1, 3
poldir = 0.0_dp
poldir(k) = 1.0_dp
DO j = 1, 2
poldir = -1.0_dp*poldir
CALL set_efield(dft_control, amplitude, poldir)
CALL force_env_calc_energy_force(force_env, calc_force=.FALSE., linres=.TRUE.)
CALL get_results(results, description=description, values=dipn(1:3, j))
END DO
polar_numeric(1:3, k) = 0.5_dp*(dipn(1:3, 2) - dipn(1:3, 1))/de
END DO
IF (iw > 0) THEN
WRITE (UNIT=iw, FMT="(/,(T2,A))") &
"DEBUG|========================= POLARIZABILITY ================================", &
"DEBUG| Coordinates P(numerical) P(analytical) Difference Error [%]"
DO k = 1, 3
DO j = 1, 3
dd = polar_analytic(k, j) - polar_numeric(k, j)
IF (ABS(polar_analytic(k, j)) > eps_no_error_check) THEN
derr = 100._dp*dd/polar_analytic(k, j)
WRITE (UNIT=iw, FMT="(T12,A1,A1,T21,F16.8,T38,F16.8,T56,G12.3,T72,F9.3)") &
ACHAR(119 + k), ACHAR(119 + j), polar_numeric(k, j), polar_analytic(k, j), dd, derr
ELSE
WRITE (UNIT=iw, FMT="(T12,A1,A1,T21,F16.8,T38,F16.8,T56,G12.3)") &
ACHAR(119 + k), ACHAR(119 + j), polar_numeric(k, j), polar_analytic(k, j), dd
END IF
END DO
END DO
WRITE (UNIT=iw, FMT="((T2,A))") &
"DEBUG|========================================================================="
WRITE (UNIT=iw, FMT="(T2,A,T61,E20.12)") ' POLAR : CheckSum =', SUM(polar_analytic)
END IF
ELSE
CALL cp_warn(__LOCATION__, "Debug of polarizabilities only for Quickstep code available")
END IF
END IF
CALL cp_print_key_finished_output(iw, logger, root_section, "DEBUG%PROGRAM_RUN_INFO")
END SUBROUTINE cp2k_debug_energy_and_forces
! **************************************************************************************************
!> \brief ...
!> \param dft_control ...
!> \param amplitude ...
!> \param poldir ...
! **************************************************************************************************
SUBROUTINE set_efield(dft_control, amplitude, poldir)
TYPE(dft_control_type), POINTER :: dft_control
REAL(KIND=dp), INTENT(IN) :: amplitude
REAL(KIND=dp), DIMENSION(3), INTENT(IN) :: poldir
IF (dft_control%apply_efield) THEN
dft_control%efield_fields(1)%efield%strength = amplitude
dft_control%efield_fields(1)%efield%polarisation(1:3) = poldir(1:3)
ELSEIF (dft_control%apply_period_efield) THEN
dft_control%period_efield%strength = amplitude
dft_control%period_efield%polarisation(1:3) = poldir(1:3)
ELSE
CPABORT("No EFIELD definition available")
END IF
END SUBROUTINE set_efield
END MODULE cp2k_debug