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Tag printout of the forces
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- Make bar the default pressure unit like for the MD trajectory file
- Update regression test inputs (reference values and search strings)
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@mkrack
mkrack committed Nov 14, 2024
1 parent 80749d4 commit db61e8c
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Showing 41 changed files with 292 additions and 192 deletions.
1 change: 1 addition & 0 deletions src/common/string_utilities.F
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Expand Up @@ -32,6 +32,7 @@ MODULE string_utilities
compress, &
integer_to_string, &
is_whitespace, &
lowercase, &
remove_word, &
s2a, a2s, &
str_comp, &
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2 changes: 1 addition & 1 deletion src/energy_corrections.F
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Expand Up @@ -192,7 +192,7 @@ MODULE energy_corrections

PRIVATE

! *** Global parameters ***
! Global parameters

CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'energy_corrections'

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14 changes: 7 additions & 7 deletions src/force_env_methods.F
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Expand Up @@ -378,21 +378,21 @@ RECURSIVE SUBROUTINE force_env_calc_energy_force(force_env, calc_force, &
CALL section_vals_val_get(force_env%force_env_section, "PRINT%FORCES%FORCE_UNIT", &
c_val=unit_string)
IF (ASSOCIATED(core_particles) .OR. ASSOCIATED(shell_particles)) THEN
CALL write_forces(particles, print_forces, "ATOMIC", ndigits, unit_string, total_force, &
zero_force_core_shell_atom=.TRUE.)
CALL write_forces(particles, print_forces, "Atomic", ndigits, unit_string, &
total_force, zero_force_core_shell_atom=.TRUE.)
grand_total_force(1:3) = total_force(1:3)
IF (ASSOCIATED(core_particles)) THEN
CALL write_forces(core_particles, print_forces, "CORE", ndigits, unit_string, total_force, &
zero_force_core_shell_atom=.FALSE.)
CALL write_forces(core_particles, print_forces, "Core particle", ndigits, &
unit_string, total_force, zero_force_core_shell_atom=.FALSE.)
grand_total_force(:) = grand_total_force(:) + total_force(:)
END IF
IF (ASSOCIATED(shell_particles)) THEN
CALL write_forces(shell_particles, print_forces, "SHELL", ndigits, unit_string, total_force, &
zero_force_core_shell_atom=.FALSE., &
CALL write_forces(shell_particles, print_forces, "Shell particle", ndigits, &
unit_string, total_force, zero_force_core_shell_atom=.FALSE., &
grand_total_force=grand_total_force)
END IF
ELSE
CALL write_forces(particles, print_forces, "ATOMIC", ndigits, unit_string, total_force)
CALL write_forces(particles, print_forces, "Atomic", ndigits, unit_string, total_force)
END IF
END IF
CALL cp_print_key_finished_output(print_forces, logger, force_env%force_env_section, "PRINT%FORCES")
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62 changes: 39 additions & 23 deletions src/force_env_utils.F
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Expand Up @@ -34,6 +34,7 @@ MODULE force_env_utils
USE particle_list_types, ONLY: particle_list_type
USE particle_types, ONLY: update_particle_set
USE physcon, ONLY: angstrom
USE string_utilities, ONLY: lowercase
#include "./base/base_uses.f90"

IMPLICIT NONE
Expand Down Expand Up @@ -426,37 +427,49 @@ SUBROUTINE write_forces(particles, iw, label, ndigits, unit_string, total_force,
OPTIONAL :: grand_total_force
LOGICAL, INTENT(IN), OPTIONAL :: zero_force_core_shell_atom

CHARACTER(LEN=23) :: fmtstr3
CHARACTER(LEN=36) :: fmtstr2
CHARACTER(LEN=46) :: fmtstr1
INTEGER :: i, ikind, iparticle, n
CHARACTER(LEN=18) :: fmtstr4
CHARACTER(LEN=29) :: fmtstr3
CHARACTER(LEN=38) :: fmtstr2
CHARACTER(LEN=49) :: fmtstr1
CHARACTER(LEN=7) :: tag
CHARACTER(LEN=LEN_TRIM(label)) :: lc_label
INTEGER :: i, iparticle, n
LOGICAL :: zero_force
REAL(KIND=dp) :: conv
REAL(KIND=dp) :: fconv
REAL(KIND=dp), DIMENSION(3) :: f

IF (iw > 0) THEN
CPASSERT(ASSOCIATED(particles))
tag = "FORCES|"
lc_label = TRIM(label)
CALL lowercase(lc_label)
n = MIN(MAX(1, ndigits), 20)
fmtstr1 = "(/,T2,A,/,/,T2,A,T11,A,T18,A,T35,A3,3( X,A3))"
WRITE (UNIT=fmtstr1(39:40), FMT="(I2)") n + 4
fmtstr2 = "(T2,I6,1X,I6,T21,A,T28,4(1X,F . ))"
WRITE (UNIT=fmtstr2(33:34), FMT="(I2)") n
WRITE (UNIT=fmtstr2(30:31), FMT="(I2)") n + 6
fmtstr3 = "(T2,A,T28,4(1X,F . ))"
WRITE (UNIT=fmtstr3(20:21), FMT="(I2)") n
WRITE (UNIT=fmtstr3(17:18), FMT="(I2)") n + 6
fmtstr1 = "(/,T2,A,1X,A,/,T2,A,3X,A,T20,A3,2( X,A3), X,A3)"
WRITE (UNIT=fmtstr1(35:36), FMT="(I2)") n + 5
WRITE (UNIT=fmtstr1(43:44), FMT="(I2)") n + 6
fmtstr2 = "(T2,A,I7,T16,3(1X,ES . ),2X,ES . )"
WRITE (UNIT=fmtstr2(21:22), FMT="(I2)") n + 7
WRITE (UNIT=fmtstr2(24:25), FMT="(I2)") n
WRITE (UNIT=fmtstr2(33:34), FMT="(I2)") n + 7
WRITE (UNIT=fmtstr2(36:37), FMT="(I2)") n
fmtstr3 = "(T2,A,T16,3(1X,ES . ))"
WRITE (UNIT=fmtstr3(18:19), FMT="(I2)") n + 7
WRITE (UNIT=fmtstr3(21:22), FMT="(I2)") n
fmtstr4 = "(T2,A,T ,ES . )"
WRITE (UNIT=fmtstr4(8:9), FMT="(I2)") 3*(n + 8) + 18
WRITE (UNIT=fmtstr4(13:14), FMT="(I2)") n + 7
WRITE (UNIT=fmtstr4(16:17), FMT="(I2)") n
IF (PRESENT(zero_force_core_shell_atom)) THEN
zero_force = zero_force_core_shell_atom
ELSE
zero_force = .FALSE.
END IF
conv = cp_unit_from_cp2k(1.0_dp, TRIM(unit_string))
fconv = cp_unit_from_cp2k(1.0_dp, TRIM(unit_string))
WRITE (UNIT=iw, FMT=fmtstr1) &
label//" FORCES in ["//TRIM(ADJUSTL(unit_string))//"]", &
"# Atom", "Kind", "Element", " X ", " Y ", " Z ", "|F|"
tag, label//" forces ["//TRIM(ADJUSTL(unit_string))//"]", &
tag, "Atom", " x ", " y ", " z ", "|f|"
total_force(1:3) = 0.0_dp
DO iparticle = 1, particles%n_els
ikind = particles%els(iparticle)%atomic_kind%kind_number
IF (particles%els(iparticle)%atom_index /= 0) THEN
i = particles%els(iparticle)%atom_index
ELSE
Expand All @@ -465,22 +478,25 @@ SUBROUTINE write_forces(particles, iw, label, ndigits, unit_string, total_force,
IF (zero_force .AND. (particles%els(iparticle)%shell_index /= 0)) THEN
f(1:3) = 0.0_dp
ELSE
f(1:3) = particles%els(iparticle)%f(1:3)*conv
f(1:3) = particles%els(iparticle)%f(1:3)*fconv
END IF
WRITE (UNIT=iw, FMT=fmtstr2) &
i, ikind, particles%els(iparticle)%atomic_kind%element_symbol, f(1:3), &
SQRT(SUM(f(1:3)**2))
tag, i, f(1:3), SQRT(SUM(f(1:3)**2))
total_force(1:3) = total_force(1:3) + f(1:3)
END DO
WRITE (UNIT=iw, FMT=fmtstr3) &
"SUM OF "//label//" FORCES", total_force(1:3), SQRT(SUM(total_force(1:3)**2))
tag//" Sum", total_force(1:3)
WRITE (UNIT=iw, FMT=fmtstr4) &
tag//" Total "//TRIM(ADJUSTL(lc_label))//" force", &
SQRT(SUM(total_force(1:3)**2))
END IF

IF (PRESENT(grand_total_force)) THEN
grand_total_force(1:3) = grand_total_force(1:3) + total_force(1:3)
WRITE (UNIT=iw, FMT="(A)") ""
WRITE (UNIT=iw, FMT=fmtstr3) &
"GRAND TOTAL FORCE", grand_total_force(1:3), SQRT(SUM(grand_total_force(1:3)**2))
WRITE (UNIT=iw, FMT=fmtstr4) &
tag//" Grand total force ["//TRIM(ADJUSTL(unit_string))//"]", &
SQRT(SUM(grand_total_force(1:3)**2))
END IF

END SUBROUTINE write_forces
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2 changes: 1 addition & 1 deletion src/input_cp2k_force_eval.F
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Original file line number Diff line number Diff line change
Expand Up @@ -395,7 +395,7 @@ SUBROUTINE create_f_env_print_section(section)
description="Specifies the physical unit used for the printing of the stress tensor. "// &
"Note that the meaningfulness of the unit is not checked.", &
usage="STRESS_UNIT kbar", &
default_c_val="GPa", &
default_c_val="bar", &
repeats=.FALSE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
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