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UPF files: fix bug for wavefunctions, interoperability with response basis calculation (#4514)

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Juerg Hutter 2025-10-27 12:37:00 +01:00 • committed by GitHub
parent e4d6f4841e
commit 5f3bc36082
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1 changed files with 12 additions and 12 deletions
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24
src/atom_energy.F
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@ -403,6 +403,14 @@ CONTAINS
END IF
CALL cp_print_key_finished_output(iw, logger, atom_section, "PRINT%ORBITALS")
! generate a UPF file
iw = cp_print_key_unit_nr(logger, atom_section, "PRINT%UPF_FILE", extension=".upf", &
file_position="REWIND")
IF (iw > 0) THEN
CALL atom_write_upf(atom_info(in, im)%atom, iw, xcfstr)
END IF
CALL cp_print_key_finished_output(iw, logger, atom_section, "PRINT%UPF_FILE")
! perform a fit of the total electronic density
iw = cp_print_key_unit_nr(logger, atom_section, "PRINT%FIT_DENSITY", extension=".log")
IF (iw > 0) THEN
@ -431,13 +439,6 @@ CONTAINS
END IF
CALL cp_print_key_finished_output(iw, logger, atom_section, "PRINT%RESPONSE_BASIS")
! generate a UPF file
iw = cp_print_key_unit_nr(logger, atom_section, "PRINT%UPF_FILE", extension=".upf", &
file_position="REWIND")
IF (iw > 0) THEN
CALL atom_write_upf(atom_info(in, im)%atom, iw, xcfstr)
END IF
CALL cp_print_key_finished_output(iw, logger, atom_section, "PRINT%UPF_FILE")
END IF
END DO
@ -920,9 +921,9 @@ CONTAINS
END DO
beta(:) = beta*atom%basis%grid%rad
IF (up) THEN
WRITE (iw, '(T12,4ES25.12E3)') (beta(j)*atom%basis%grid%rad(j), j=1, nr)
WRITE (iw, '(T12,4ES25.12E3)') (beta(j), j=1, nr)
ELSE
WRITE (iw, '(T12,4ES25.12E3)') (beta(j)*atom%basis%grid%rad(j), j=nr, 1, -1)
WRITE (iw, '(T12,4ES25.12E3)') (beta(j), j=nr, 1, -1)
END IF
CALL compose(string, "</PP_CHI", counter=nwfn, isfinal=.TRUE.)
WRITE (iw, '(T8,A)') TRIM(string)
@ -943,9 +944,9 @@ CONTAINS
END DO
beta(:) = beta*atom%basis%grid%rad
IF (up) THEN
WRITE (iw, '(T12,4ES25.12E3)') (beta(j)*atom%basis%grid%rad(j), j=1, nr)
WRITE (iw, '(T12,4ES25.12E3)') (beta(j), j=1, nr)
ELSE
WRITE (iw, '(T12,4ES25.12E3)') (beta(j)*atom%basis%grid%rad(j), j=nr, 1, -1)
WRITE (iw, '(T12,4ES25.12E3)') (beta(j), j=nr, 1, -1)
END IF
CALL compose(string, "</PP_CHI", counter=nwfn, isfinal=.TRUE.)
WRITE (iw, '(T8,A)') TRIM(string)
@ -977,7 +978,6 @@ CONTAINS
END IF
DEALLOCATE (dens)
! PP SOC information
IF (soc) THEN
WRITE (iw, '(T4,A)') '<PP_SPIN_ORB>'