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motion_utils.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 !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief Output Utilities for MOTION_SECTION
!> \author Teodoro Laino [tlaino] - University of Zurich
!> \date 02.2008
! **************************************************************************************************
MODULE motion_utils
USE cell_types, ONLY: cell_type
USE cp2k_info, ONLY: compile_revision,&
cp2k_version,&
r_datx,&
r_host_name,&
r_user_name
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_subsys_types, ONLY: cp_subsys_get,&
cp_subsys_type
USE cp_units, ONLY: cp_unit_from_cp2k
USE force_env_types, ONLY: force_env_get,&
force_env_type
USE input_constants, ONLY: dump_atomic,&
dump_dcd,&
dump_dcd_aligned_cell,&
dump_pdb,&
dump_xmol
USE input_section_types, ONLY: section_get_ival,&
section_vals_get,&
section_vals_get_subs_vals,&
section_vals_type,&
section_vals_val_get
USE kinds, ONLY: default_string_length,&
dp,&
sp
USE machine, ONLY: m_flush
USE mathlib, ONLY: diamat_all
USE particle_list_types, ONLY: particle_list_type
USE particle_methods, ONLY: write_particle_coordinates
USE particle_types, ONLY: particle_type
USE physcon, ONLY: angstrom
USE virial_types, ONLY: virial_type
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
PUBLIC :: write_trajectory, write_stress_tensor_to_file, write_simulation_cell, &
get_output_format, rot_ana
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'motion_utils'
REAL(KIND=dp), PARAMETER, PUBLIC :: thrs_motion = 5.0E-10_dp
CONTAINS
! **************************************************************************************************
!> \brief Performs an analysis of the principal inertia axis
!> Getting back the generators of the translating and
!> rotating frame
!> \param particles ...
!> \param mat ...
!> \param dof ...
!> \param print_section ...
!> \param keep_rotations ...
!> \param mass_weighted ...
!> \param natoms ...
!> \param rot_dof ...
!> \param inertia ...
!> \author Teodoro Laino 08.2006
! **************************************************************************************************
SUBROUTINE rot_ana(particles, mat, dof, print_section, keep_rotations, mass_weighted, &
natoms, rot_dof, inertia)
TYPE(particle_type), DIMENSION(:), POINTER :: particles
REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: mat
INTEGER, INTENT(OUT) :: dof
TYPE(section_vals_type), POINTER :: print_section
LOGICAL, INTENT(IN) :: keep_rotations, mass_weighted
INTEGER, INTENT(IN) :: natoms
INTEGER, INTENT(OUT), OPTIONAL :: rot_dof
REAL(KIND=dp), INTENT(OUT), OPTIONAL :: inertia(3)
CHARACTER(len=*), PARAMETER :: routineN = 'rot_ana'
INTEGER :: handle, i, iparticle, iseq, iw, j, k, &
lrot(3)
LOGICAL :: present_mat
REAL(KIND=dp) :: cp(3), Ip(3, 3), Ip_eigval(3), mass, &
masst, norm, rcom(3), rm(3)
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: Rot, Tr
TYPE(cp_logger_type), POINTER :: logger
CALL timeset(routineN, handle)
logger => cp_get_default_logger()
present_mat = PRESENT(mat)
CPASSERT(ASSOCIATED(particles))
IF (present_mat) THEN
CPASSERT(.NOT. ASSOCIATED(mat))
END IF
IF (.NOT. keep_rotations) THEN
rcom = 0.0_dp
masst = 0.0_dp
! Center of mass
DO iparticle = 1, natoms
mass = 1.0_dp
IF (mass_weighted) mass = particles(iparticle)%atomic_kind%mass
CPASSERT(mass >= 0.0_dp)
masst = masst + mass
rcom = particles(iparticle)%r*mass + rcom
END DO
CPASSERT(masst > 0.0_dp)
rcom = rcom/masst
! Intertia Tensor
Ip = 0.0_dp
DO iparticle = 1, natoms
mass = 1.0_dp
IF (mass_weighted) mass = particles(iparticle)%atomic_kind%mass
rm = particles(iparticle)%r - rcom
Ip(1, 1) = Ip(1, 1) + mass*(rm(2)**2 + rm(3)**2)
Ip(2, 2) = Ip(2, 2) + mass*(rm(1)**2 + rm(3)**2)
Ip(3, 3) = Ip(3, 3) + mass*(rm(1)**2 + rm(2)**2)
Ip(1, 2) = Ip(1, 2) - mass*(rm(1)*rm(2))
Ip(1, 3) = Ip(1, 3) - mass*(rm(1)*rm(3))
Ip(2, 3) = Ip(2, 3) - mass*(rm(2)*rm(3))
END DO
! Diagonalize the Inertia Tensor
CALL diamat_all(Ip, Ip_eigval)
IF (PRESENT(inertia)) inertia = Ip_eigval
iw = cp_print_key_unit_nr(logger, print_section, "ROTATIONAL_INFO", extension=".vibLog")
IF (iw > 0) THEN
WRITE (UNIT=iw, FMT='(/,T2,A)') &
'ROT| Rotational analysis information'
WRITE (UNIT=iw, FMT='(T2,A)') &
'ROT| Principal axes and moments of inertia [a.u.]'
WRITE (UNIT=iw, FMT='(T2,A,T14,3(1X,I19))') &
'ROT|', 1, 2, 3
WRITE (UNIT=iw, FMT='(T2,A,T21,3(1X,ES19.11))') &
'ROT| Eigenvalues', Ip_eigval(1:3)
WRITE (UNIT=iw, FMT='(T2,A,T21,3(1X,F19.12))') &
'ROT| x', Ip(1, 1:3)
WRITE (UNIT=iw, FMT='(T2,A,T21,3(1X,F19.12))') &
'ROT| y', Ip(2, 1:3)
WRITE (UNIT=iw, FMT='(T2,A,T21,3(1X,F19.12))') &
'ROT| z', Ip(3, 1:3)
END IF
CALL cp_print_key_finished_output(iw, logger, print_section, "ROTATIONAL_INFO")
iw = cp_print_key_unit_nr(logger, print_section, "ROTATIONAL_INFO/COORDINATES", extension=".vibLog")
IF (iw > 0) THEN
WRITE (UNIT=iw, FMT='(/,T2,A)') 'ROT| Standard molecule orientation in Angstrom'
DO iparticle = 1, natoms
WRITE (UNIT=iw, FMT='(T2,"ROT|",T20,A,T27,3(3X,F15.9))') &
TRIM(particles(iparticle)%atomic_kind%name), &
MATMUL(particles(iparticle)%r, Ip)*angstrom
END DO
END IF
CALL cp_print_key_finished_output(iw, logger, print_section, "ROTATIONAL_INFO/COORDINATES")
END IF
! Build up the Translational vectors
ALLOCATE (Tr(natoms*3, 3))
Tr = 0.0_dp
DO k = 1, 3
iseq = 0
DO iparticle = 1, natoms
mass = 1.0_dp
IF (mass_weighted) mass = SQRT(particles(iparticle)%atomic_kind%mass)
DO j = 1, 3
iseq = iseq + 1
IF (j == k) Tr(iseq, k) = mass
END DO
END DO
END DO
! Normalize Translations
DO i = 1, 3
norm = SQRT(DOT_PRODUCT(Tr(:, i), Tr(:, i)))
Tr(:, i) = Tr(:, i)/norm
END DO
dof = 3
! Build up the Rotational vectors
ALLOCATE (Rot(natoms*3, 3))
lrot = 0
IF (.NOT. keep_rotations) THEN
DO iparticle = 1, natoms
mass = 1.0_dp
IF (mass_weighted) mass = SQRT(particles(iparticle)%atomic_kind%mass)
rm = particles(iparticle)%r - rcom
cp(1) = rm(1)*Ip(1, 1) + rm(2)*Ip(2, 1) + rm(3)*Ip(3, 1)
cp(2) = rm(1)*Ip(1, 2) + rm(2)*Ip(2, 2) + rm(3)*Ip(3, 2)
cp(3) = rm(1)*Ip(1, 3) + rm(2)*Ip(2, 3) + rm(3)*Ip(3, 3)
! X Rot
Rot((iparticle - 1)*3 + 1, 1) = (cp(2)*Ip(1, 3) - Ip(1, 2)*cp(3))*mass
Rot((iparticle - 1)*3 + 2, 1) = (cp(2)*Ip(2, 3) - Ip(2, 2)*cp(3))*mass
Rot((iparticle - 1)*3 + 3, 1) = (cp(2)*Ip(3, 3) - Ip(3, 2)*cp(3))*mass
! Y Rot
Rot((iparticle - 1)*3 + 1, 2) = (cp(3)*Ip(1, 1) - Ip(1, 3)*cp(1))*mass
Rot((iparticle - 1)*3 + 2, 2) = (cp(3)*Ip(2, 1) - Ip(2, 3)*cp(1))*mass
Rot((iparticle - 1)*3 + 3, 2) = (cp(3)*Ip(3, 1) - Ip(3, 3)*cp(1))*mass
! Z Rot
Rot((iparticle - 1)*3 + 1, 3) = (cp(1)*Ip(1, 2) - Ip(1, 1)*cp(2))*mass
Rot((iparticle - 1)*3 + 2, 3) = (cp(1)*Ip(2, 2) - Ip(2, 1)*cp(2))*mass
Rot((iparticle - 1)*3 + 3, 3) = (cp(1)*Ip(3, 2) - Ip(3, 1)*cp(2))*mass
END DO
! Normalize Rotations and count the number of degree of freedom
lrot = 1
DO i = 1, 3
norm = SQRT(DOT_PRODUCT(Rot(:, i), Rot(:, i)))
IF (norm <= SQRT(thrs_motion)) THEN
lrot(i) = 0
CYCLE
END IF
Rot(:, i) = Rot(:, i)/norm
! Clean Rotational modes for spurious/numerical contamination
IF (i < 3) THEN
DO j = 1, i
Rot(:, i + 1) = Rot(:, i + 1) - DOT_PRODUCT(Rot(:, i + 1), Rot(:, j))*Rot(:, j)
END DO
END IF
END DO
END IF
IF (PRESENT(rot_dof)) rot_dof = COUNT(lrot == 1)
dof = dof + COUNT(lrot == 1)
iw = cp_print_key_unit_nr(logger, print_section, "ROTATIONAL_INFO", extension=".vibLog")
IF (iw > 0) THEN
WRITE (iw, '(T2,A,T71,I10)') 'ROT| Number of rotovibrational vectors', dof
IF (dof == 5) THEN
WRITE (iw, '(T2,A)') &
'ROT| Linear molecule detected'
END IF
IF ((dof == 3) .AND. (.NOT. keep_rotations)) THEN
WRITE (iw, '(T2,A)') &
'ROT| Single atom detected'
END IF
END IF
CALL cp_print_key_finished_output(iw, logger, print_section, "ROTATIONAL_INFO")
IF (present_mat) THEN
! Give back the vectors generating the rototranslating Frame
ALLOCATE (mat(natoms*3, dof))
iseq = 0
DO i = 1, 3
mat(:, i) = Tr(:, i)
IF (lrot(i) == 1) THEN
iseq = iseq + 1
mat(:, 3 + iseq) = Rot(:, i)
END IF
END DO
END IF
DEALLOCATE (Tr)
DEALLOCATE (Rot)
CALL timestop(handle)
END SUBROUTINE rot_ana
! **************************************************************************************************
!> \brief Prints the information controlled by the TRAJECTORY section
!> \param force_env ...
!> \param root_section ...
!> \param it ...
!> \param time ...
!> \param dtime ...
!> \param etot ...
!> \param pk_name ...
!> \param pos ...
!> \param act ...
!> \param middle_name ...
!> \param particles ...
!> \param extended_xmol_title ...
!> \date 02.2008
!> \author Teodoro Laino [tlaino] - University of Zurich
!> \version 1.0
! **************************************************************************************************
SUBROUTINE write_trajectory(force_env, root_section, it, time, dtime, etot, pk_name, &
pos, act, middle_name, particles, extended_xmol_title)
TYPE(force_env_type), POINTER :: force_env
TYPE(section_vals_type), POINTER :: root_section
INTEGER, INTENT(IN) :: it
REAL(KIND=dp), INTENT(IN) :: time, dtime, etot
CHARACTER(LEN=*), OPTIONAL :: pk_name
CHARACTER(LEN=default_string_length), OPTIONAL :: pos, act
CHARACTER(LEN=*), OPTIONAL :: middle_name
TYPE(particle_list_type), OPTIONAL, POINTER :: particles
LOGICAL, INTENT(IN), OPTIONAL :: extended_xmol_title
CHARACTER(LEN=*), PARAMETER :: routineN = 'write_trajectory'
CHARACTER(LEN=4) :: id_dcd
CHARACTER(LEN=default_string_length) :: id_label, id_wpc, my_act, my_ext, &
my_form, my_middle, my_pk_name, &
my_pos, remark1, remark2, section_ref, &
title, unit_str
INTEGER :: handle, i, ii, iskip, nat, outformat, &
traj_unit
INTEGER, POINTER :: force_mixing_indices(:), &
force_mixing_labels(:)
LOGICAL :: charge_beta, charge_extended, &
charge_occup, explicit, &
my_extended_xmol_title, new_file, &
print_kind
REAL(dp), ALLOCATABLE :: fml_array(:)
REAL(KIND=dp) :: unit_conv
TYPE(cell_type), POINTER :: cell
TYPE(cp_logger_type), POINTER :: logger
TYPE(cp_subsys_type), POINTER :: subsys
TYPE(particle_list_type), POINTER :: my_particles
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
TYPE(section_vals_type), POINTER :: force_env_section, &
force_mixing_restart_section
CALL timeset(routineN, handle)
NULLIFY (logger, cell, subsys, my_particles, particle_set)
logger => cp_get_default_logger()
id_label = logger%iter_info%level_name(logger%iter_info%n_rlevel)
my_pos = "APPEND"
my_act = "WRITE"
my_middle = "pos"
my_pk_name = "TRAJECTORY"
IF (PRESENT(middle_name)) my_middle = middle_name
IF (PRESENT(pos)) my_pos = pos
IF (PRESENT(act)) my_act = act
IF (PRESENT(pk_name)) my_pk_name = pk_name
SELECT CASE (TRIM(my_pk_name))
CASE ("TRAJECTORY", "SHELL_TRAJECTORY", "CORE_TRAJECTORY")
id_dcd = "CORD"
id_wpc = "POS"
CASE ("VELOCITIES", "SHELL_VELOCITIES", "CORE_VELOCITIES")
id_dcd = "VEL "
id_wpc = "VEL"
CASE ("FORCES", "SHELL_FORCES", "CORE_FORCES")
id_dcd = "FRC "
id_wpc = "FORCE"
CASE ("FORCE_MIXING_LABELS")
id_dcd = "FML "
id_wpc = "FORCE_MIXING_LABELS"
CASE DEFAULT
CPABORT("")
END SELECT
charge_occup = .FALSE.
charge_beta = .FALSE.
charge_extended = .FALSE.
print_kind = .FALSE.
CALL force_env_get(force_env, cell=cell, subsys=subsys)
IF (PRESENT(particles)) THEN
CPASSERT(ASSOCIATED(particles))
my_particles => particles
ELSE
CALL cp_subsys_get(subsys=subsys, particles=my_particles)
END IF
particle_set => my_particles%els
nat = my_particles%n_els
! Gather units of measure for output (if available)
IF (TRIM(my_pk_name) /= "FORCE_MIXING_LABELS") THEN
CALL section_vals_val_get(root_section, "MOTION%PRINT%"//TRIM(my_pk_name)//"%UNIT", &
c_val=unit_str)
unit_conv = cp_unit_from_cp2k(1.0_dp, TRIM(unit_str))
END IF
! Get the output format
CALL get_output_format(root_section, "MOTION%PRINT%"//TRIM(my_pk_name), my_form, my_ext)
traj_unit = cp_print_key_unit_nr(logger, root_section, "MOTION%PRINT%"//TRIM(my_pk_name), &
extension=my_ext, file_position=my_pos, file_action=my_act, &
file_form=my_form, middle_name=TRIM(my_middle), is_new_file=new_file)
IF (traj_unit > 0) THEN
CALL section_vals_val_get(root_section, "MOTION%PRINT%"//TRIM(my_pk_name)//"%FORMAT", &
i_val=outformat)
title = ""
SELECT CASE (outformat)
CASE (dump_dcd, dump_dcd_aligned_cell)
IF (new_file) THEN
!Lets write the header for the coordinate dcd
section_ref = "MOTION%PRINT%"//TRIM(my_pk_name)//"%EACH%"//TRIM(id_label)
iskip = section_get_ival(root_section, TRIM(section_ref))
WRITE (UNIT=traj_unit) id_dcd, 0, it, iskip, 0, 0, 0, 0, 0, 0, REAL(dtime, KIND=sp), &
1, 0, 0, 0, 0, 0, 0, 0, 0, 24
remark1 = "REMARK "//id_dcd//" DCD file created by "//TRIM(cp2k_version)// &
" (revision "//TRIM(compile_revision)//")"
remark2 = "REMARK "//TRIM(r_user_name)//"@"//TRIM(r_host_name)
WRITE (UNIT=traj_unit) 2, remark1, remark2
WRITE (UNIT=traj_unit) nat
CALL m_flush(traj_unit)
END IF
CASE (dump_xmol)
my_extended_xmol_title = .FALSE.
CALL section_vals_val_get(root_section, "MOTION%PRINT%TRAJECTORY%PRINT_ATOM_KIND", &
l_val=print_kind)
IF (PRESENT(extended_xmol_title)) my_extended_xmol_title = extended_xmol_title
! This information can be digested by Molden
IF (my_extended_xmol_title) THEN
WRITE (UNIT=title, FMT="(A,I8,A,F12.3,A,F20.10)") &
" i = ", it, ", time = ", time, ", E = ", etot
ELSE
WRITE (UNIT=title, FMT="(A,I8,A,F20.10)") " i = ", it, ", E = ", etot
END IF
CASE (dump_atomic)
! Do nothing
CASE (dump_pdb)
IF (id_wpc == "POS") THEN
CALL section_vals_val_get(root_section, "MOTION%PRINT%TRAJECTORY%CHARGE_OCCUP", &
l_val=charge_occup)
CALL section_vals_val_get(root_section, "MOTION%PRINT%TRAJECTORY%CHARGE_BETA", &
l_val=charge_beta)
CALL section_vals_val_get(root_section, "MOTION%PRINT%TRAJECTORY%CHARGE_EXTENDED", &
l_val=charge_extended)
i = COUNT((/charge_occup, charge_beta, charge_extended/))
IF (i > 1) &
CPABORT("Either only CHARGE_OCCUP, CHARGE_BETA, or CHARGE_EXTENDED can be selected, ")
END IF
IF (new_file) THEN
! COLUMNS DATA TYPE FIELD DEFINITION
! 1 - 6 Record name "TITLE "
! 9 - 10 Continuation continuation Allows concatenation
! 11 - 70 String title Title of the experiment
WRITE (UNIT=traj_unit, FMT="(A6,T11,A)") &
"TITLE ", "PDB file created by "//TRIM(cp2k_version)//" (revision "//TRIM(compile_revision)//")", &
"AUTHOR", TRIM(r_user_name)//"@"//TRIM(r_host_name)//" "//r_datx(1:19)
END IF
my_extended_xmol_title = .FALSE.
IF (PRESENT(extended_xmol_title)) my_extended_xmol_title = extended_xmol_title
IF (my_extended_xmol_title) THEN
WRITE (UNIT=title, FMT="(A,I0,A,F0.3,A,F0.10)") &
"Step ", it, ", time = ", time, ", E = ", etot
ELSE
WRITE (UNIT=title, FMT="(A,I0,A,F0.10)") &
"Step ", it, ", E = ", etot
END IF
CASE DEFAULT
CPABORT("")
END SELECT
IF (TRIM(my_pk_name) == "FORCE_MIXING_LABELS") THEN
ALLOCATE (fml_array(3*SIZE(particle_set)))
fml_array = 0.0_dp
CALL force_env_get(force_env, force_env_section=force_env_section)
force_mixing_restart_section => section_vals_get_subs_vals(force_env_section, &
"QMMM%FORCE_MIXING%RESTART_INFO", &
can_return_null=.TRUE.)
IF (ASSOCIATED(force_mixing_restart_section)) THEN
CALL section_vals_get(force_mixing_restart_section, explicit=explicit)
IF (explicit) THEN
CALL section_vals_val_get(force_mixing_restart_section, "INDICES", i_vals=force_mixing_indices)
CALL section_vals_val_get(force_mixing_restart_section, "LABELS", i_vals=force_mixing_labels)
DO i = 1, SIZE(force_mixing_indices)
ii = force_mixing_indices(i)
CPASSERT(ii <= SIZE(particle_set))
fml_array((ii - 1)*3 + 1:(ii - 1)*3 + 3) = force_mixing_labels(i)
END DO
END IF
END IF
CALL write_particle_coordinates(particle_set, traj_unit, outformat, TRIM(id_wpc), TRIM(title), cell, &
array=fml_array, print_kind=print_kind)
DEALLOCATE (fml_array)
ELSE
CALL write_particle_coordinates(particle_set, traj_unit, outformat, TRIM(id_wpc), TRIM(title), cell, &
unit_conv=unit_conv, print_kind=print_kind, &
charge_occup=charge_occup, &
charge_beta=charge_beta, &
charge_extended=charge_extended)
END IF
END IF
CALL cp_print_key_finished_output(traj_unit, logger, root_section, "MOTION%PRINT%"//TRIM(my_pk_name))
CALL timestop(handle)
END SUBROUTINE write_trajectory
! **************************************************************************************************
!> \brief Info on the unit to be opened to dump MD informations
!> \param section ...
!> \param path ...
!> \param my_form ...
!> \param my_ext ...
!> \author Teodoro Laino - University of Zurich - 07.2007
! **************************************************************************************************
SUBROUTINE get_output_format(section, path, my_form, my_ext)
TYPE(section_vals_type), POINTER :: section
CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: path
CHARACTER(LEN=*), INTENT(OUT) :: my_form, my_ext
INTEGER :: output_format
IF (PRESENT(path)) THEN
CALL section_vals_val_get(section, TRIM(path)//"%FORMAT", i_val=output_format)
ELSE
CALL section_vals_val_get(section, "FORMAT", i_val=output_format)
END IF
SELECT CASE (output_format)
CASE (dump_dcd, dump_dcd_aligned_cell)
my_form = "UNFORMATTED"
my_ext = ".dcd"
CASE (dump_pdb)
my_form = "FORMATTED"
my_ext = ".pdb"
CASE DEFAULT
my_form = "FORMATTED"
my_ext = ".xyz"
END SELECT
END SUBROUTINE get_output_format
! **************************************************************************************************
!> \brief Prints the Stress Tensor
!> \param virial ...
!> \param cell ...
!> \param motion_section ...
!> \param itimes ...
!> \param time ...
!> \param pos ...
!> \param act ...
!> \date 02.2008
!> \author Teodoro Laino [tlaino] - University of Zurich
!> \version 1.0
! **************************************************************************************************
SUBROUTINE write_stress_tensor_to_file(virial, cell, motion_section, itimes, time, pos, act)
TYPE(virial_type), POINTER :: virial
TYPE(cell_type), POINTER :: cell
TYPE(section_vals_type), POINTER :: motion_section
INTEGER, INTENT(IN) :: itimes
REAL(KIND=dp), INTENT(IN) :: time
CHARACTER(LEN=default_string_length), INTENT(IN), &
OPTIONAL :: pos, act
CHARACTER(LEN=default_string_length) :: my_act, my_pos
INTEGER :: output_unit
LOGICAL :: new_file
REAL(KIND=dp), DIMENSION(3, 3) :: pv_total_bar
TYPE(cp_logger_type), POINTER :: logger
NULLIFY (logger)
logger => cp_get_default_logger()
IF (virial%pv_availability) THEN
my_pos = "APPEND"
my_act = "WRITE"
IF (PRESENT(pos)) my_pos = pos
IF (PRESENT(act)) my_act = act
output_unit = cp_print_key_unit_nr(logger, motion_section, "PRINT%STRESS", &
extension=".stress", file_position=my_pos, &
file_action=my_act, file_form="FORMATTED", &
is_new_file=new_file)
ELSE
output_unit = 0
END IF
IF (output_unit > 0) THEN
IF (new_file) THEN
WRITE (UNIT=output_unit, FMT='(A,9(12X,A2," [bar]"),6X,A)') &
"# Step Time [fs]", "xx", "xy", "xz", "yx", "yy", "yz", "zx", "zy", "zz"
END IF
pv_total_bar(1, 1) = cp_unit_from_cp2k(virial%pv_total(1, 1)/cell%deth, "bar")
pv_total_bar(1, 2) = cp_unit_from_cp2k(virial%pv_total(1, 2)/cell%deth, "bar")
pv_total_bar(1, 3) = cp_unit_from_cp2k(virial%pv_total(1, 3)/cell%deth, "bar")
pv_total_bar(2, 1) = cp_unit_from_cp2k(virial%pv_total(2, 1)/cell%deth, "bar")
pv_total_bar(2, 2) = cp_unit_from_cp2k(virial%pv_total(2, 2)/cell%deth, "bar")
pv_total_bar(2, 3) = cp_unit_from_cp2k(virial%pv_total(2, 3)/cell%deth, "bar")
pv_total_bar(3, 1) = cp_unit_from_cp2k(virial%pv_total(3, 1)/cell%deth, "bar")
pv_total_bar(3, 2) = cp_unit_from_cp2k(virial%pv_total(3, 2)/cell%deth, "bar")
pv_total_bar(3, 3) = cp_unit_from_cp2k(virial%pv_total(3, 3)/cell%deth, "bar")
WRITE (UNIT=output_unit, FMT='(I8,F12.3,9(1X,F19.10))') itimes, time, &
pv_total_bar(1, 1), pv_total_bar(1, 2), pv_total_bar(1, 3), &
pv_total_bar(2, 1), pv_total_bar(2, 2), pv_total_bar(2, 3), &
pv_total_bar(3, 1), pv_total_bar(3, 2), pv_total_bar(3, 3)
CALL m_flush(output_unit)
END IF
IF (virial%pv_availability) THEN
CALL cp_print_key_finished_output(output_unit, logger, motion_section, &
"PRINT%STRESS")
END IF
END SUBROUTINE write_stress_tensor_to_file
! **************************************************************************************************
!> \brief Prints the Simulation Cell
!> \param cell ...
!> \param motion_section ...
!> \param itimes ...
!> \param time ...
!> \param pos ...
!> \param act ...
!> \date 02.2008
!> \author Teodoro Laino [tlaino] - University of Zurich
!> \version 1.0
! **************************************************************************************************
SUBROUTINE write_simulation_cell(cell, motion_section, itimes, time, pos, act)
TYPE(cell_type), POINTER :: cell
TYPE(section_vals_type), POINTER :: motion_section
INTEGER, INTENT(IN) :: itimes
REAL(KIND=dp), INTENT(IN) :: time
CHARACTER(LEN=default_string_length), INTENT(IN), &
OPTIONAL :: pos, act
CHARACTER(LEN=default_string_length) :: my_act, my_pos
INTEGER :: output_unit
LOGICAL :: new_file
TYPE(cp_logger_type), POINTER :: logger
NULLIFY (logger)
logger => cp_get_default_logger()
my_pos = "APPEND"
my_act = "WRITE"
IF (PRESENT(pos)) my_pos = pos
IF (PRESENT(act)) my_act = act
output_unit = cp_print_key_unit_nr(logger, motion_section, "PRINT%CELL", &
extension=".cell", file_position=my_pos, &
file_action=my_act, file_form="FORMATTED", &
is_new_file=new_file)
IF (output_unit > 0) THEN
IF (new_file) THEN
WRITE (UNIT=output_unit, FMT='(A,9(7X,A2," [Angstrom]"),6X,A)') &
"# Step Time [fs]", "Ax", "Ay", "Az", "Bx", "By", "Bz", "Cx", "Cy", "Cz", &
"Volume [Angstrom^3]"
END IF
WRITE (UNIT=output_unit, FMT="(I8,F12.3,9(1X,F19.10),1X,F24.10)") itimes, time, &
cell%hmat(1, 1)*angstrom, cell%hmat(2, 1)*angstrom, cell%hmat(3, 1)*angstrom, &
cell%hmat(1, 2)*angstrom, cell%hmat(2, 2)*angstrom, cell%hmat(3, 2)*angstrom, &
cell%hmat(1, 3)*angstrom, cell%hmat(2, 3)*angstrom, cell%hmat(3, 3)*angstrom, &
cell%deth*angstrom*angstrom*angstrom
CALL m_flush(output_unit)
END IF
CALL cp_print_key_finished_output(output_unit, logger, motion_section, &
"PRINT%CELL")
END SUBROUTINE write_simulation_cell
END MODULE motion_utils