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Remove error arrays from external energy correction method (#4263)

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Juerg Hutter 2025-06-26 17:18:17 +02:00 • committed by GitHub
parent 400017fac0
commit 80cfd094f2
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GPG key ID: B5690EEEBB952194
2 changed files with 7 additions and 17 deletions
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8
src/ec_env_types.F
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@ -132,9 +132,8 @@ MODULE ec_env_types
CHARACTER(len=40) :: exresp_fn = ""
CHARACTER(len=40) :: exresult_fn = ""
LOGICAL :: do_error = .FALSE.
REAL(KIND=dp), DIMENSION(3, 3) :: rpv = 0.0_dp, rpverror = 0.0_dp
REAL(KIND=dp), DIMENSION(:, :), POINTER :: rf => NULL(), &
rferror => NULL()
REAL(KIND=dp), DIMENSION(3, 3) :: rpv = 0.0_dp
REAL(KIND=dp), DIMENSION(:, :), POINTER :: rf => NULL()
END TYPE energy_correction_type
CONTAINS
@ -228,9 +227,6 @@ CONTAINS
IF (ASSOCIATED(ec_env%rf)) THEN
DEALLOCATE (ec_env%rf)
END IF
IF (ASSOCIATED(ec_env%rferror)) THEN
DEALLOCATE (ec_env%rferror)
END IF
DEALLOCATE (ec_env)

16
src/energy_corrections.F
View file

@ -543,11 +543,9 @@ CONTAINS
TYPE(virial_type), POINTER :: virial
CALL get_qs_env(qs_env, natom=natom)
ALLOCATE (ec_env%rf(3, natom), ec_env%rferror(3, natom))
ALLOCATE (ec_env%rf(3, natom))
ec_env%rf = 0.0_dp
ec_env%rferror = 0.0_dp
ec_env%rpv = 0.0_dp
ec_env%rpverror = 0.0_dp
CALL get_qs_env(qs_env, force=force, virial=virial)
CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set)
@ -608,18 +606,14 @@ CONTAINS
CALL open_file(ec_env%exresult_fn, file_status="REPLACE", file_form="FORMATTED", &
file_action="WRITE", unit_number=funit)
WRITE (funit, *) " COORDINATES // RESPONSE FORCES // ERRORS "
WRITE (funit, *) " [Bohr] // [Hartree/Bohr] // "
WRITE (funit, "(T8,A,T58,A)") "COORDINATES [Bohr]", "RESPONSE FORCES [Hartree/Bohr]"
DO ia = 1, natom
WRITE (funit, "(3(3F15.8,5x))") particle_set(ia)%r(1:3), &
ec_env%rf(1:3, ia), ec_env%rferror(1:3, ia)
WRITE (funit, "(2(3F15.8,5x))") particle_set(ia)%r(1:3), ec_env%rf(1:3, ia)
END DO
WRITE (funit, *)
WRITE (funit, *) " CELL // RESPONSE PRESSURE // ERRORS "
WRITE (funit, *) " [Bohr] // [GPa] // "
WRITE (funit, "(T8,A,T58,A)") "CELL [Bohr]", "RESPONSE PRESSURE [GPa]"
DO ia = 1, 3
WRITE (funit, "(3F15.8,5x,3F15.8,5x,3F15.8)") cell%hmat(ia, 1:3), &
fconv*ec_env%rpv(ia, 1:3), ec_env%rpverror(ia, 1:3)
WRITE (funit, "(3F15.8,5x,3F15.8)") cell%hmat(ia, 1:3), fconv*ec_env%rpv(ia, 1:3)
END DO
CALL close_file(funit)