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Address issues #1498 and #4023 (#5588)

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HE Zilong 2026-07-15 19:35:03 +08:00 • committed by GitHub
parent 7a5c6862f4
commit ea663e99cf
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4 changed files with 66 additions and 11 deletions
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26
src/auto_basis.F
View file

@ -61,7 +61,7 @@ CONTAINS
INTEGER, INTENT(IN), OPTIONAL :: basis_sort
CHARACTER(LEN=2) :: element_symbol
CHARACTER(LEN=default_string_length) :: bsname
CHARACTER(LEN=default_string_length) :: bsname, kname
INTEGER :: i, j, jj, l, laux, linc, lmax, lval, lx, &
nsets, nx, z
INTEGER, DIMENSION(0:18) :: nval
@ -84,7 +84,7 @@ CONTAINS
2.0_dp, 2.0_dp, 2.0_dp, 2.0_dp, 2.0_dp, 2.0_dp, 2.0_dp, 2.0_dp]
!
CPASSERT(.NOT. ASSOCIATED(ri_aux_basis_set))
NULLIFY (orb_basis_set)
NULLIFY (orb_basis_set, econf)
IF (.NOT. PRESENT(basis_type)) THEN
CALL get_qs_kind(qs_kind, basis_set=orb_basis_set, basis_type="ORB")
ELSE
@ -106,6 +106,15 @@ CONTAINS
CALL init_orbital_pointers(2*lmax)
CALL get_basis_products(lmax, zmin, zmax, zeff, pmin, pmax, peff)
CALL get_qs_kind(qs_kind, zeff=zval, elec_conf=econf, element_symbol=element_symbol)
IF (.NOT. ASSOCIATED(econf)) THEN
CALL get_qs_kind(qs_kind, name=kname)
CALL cp_abort(__LOCATION__, &
"AUTO_BASIS RI_AUX cannot process atom kind "// &
"<"//TRIM(ADJUSTL(kname))//"> due to missing "// &
"definition of potential or electron configuration; "// &
"consider setting keyword ELEC_CONF explicitly for "// &
"GHOST atom kind that has assigned a basis set")
END IF
CALL get_ptable_info(element_symbol, ielement=z)
lval = 0
DO l = 0, MAXVAL(UBOUND(econf))
@ -236,7 +245,7 @@ CONTAINS
LOGICAL, INTENT(IN), OPTIONAL :: exact_1c_terms, tda_kernel
CHARACTER(LEN=2) :: element_symbol
CHARACTER(LEN=default_string_length) :: bsname
CHARACTER(LEN=default_string_length) :: bsname, kname
INTEGER :: i, j, l, laux, linc, lm, lmax, lval, n1, &
n2, nsets, z
INTEGER, DIMENSION(0:18) :: nval
@ -267,12 +276,21 @@ CONTAINS
END IF
!
CPASSERT(.NOT. ASSOCIATED(lri_aux_basis_set))
NULLIFY (orb_basis_set)
NULLIFY (orb_basis_set, econf)
CALL get_qs_kind(qs_kind, basis_set=orb_basis_set, basis_type="ORB")
IF (ASSOCIATED(orb_basis_set)) THEN
CALL get_basis_keyfigures(orb_basis_set, lmax, zmin, zmax, zeff)
CALL get_basis_products(lmax, zmin, zmax, zeff, pmin, pmax, peff)
CALL get_qs_kind(qs_kind, zeff=zval, elec_conf=econf, element_symbol=element_symbol)
IF (.NOT. ASSOCIATED(econf)) THEN
CALL get_qs_kind(qs_kind, name=kname)
CALL cp_abort(__LOCATION__, &
"AUTO_BASIS LRI_AUX cannot process atom kind "// &
"<"//TRIM(ADJUSTL(kname))//"> due to missing "// &
"definition of potential or electron configuration; "// &
"consider setting keyword ELEC_CONF explicitly for "// &
"GHOST atom kind that has assigned a basis set")
END IF
CALL get_ptable_info(element_symbol, ielement=z)
lval = 0
DO l = 0, MAXVAL(UBOUND(econf))

32
src/cp_control_utils.F
View file

@ -242,7 +242,18 @@ CONTAINS
CALL uppercase(tmpstringlist(2))
SELECT CASE (tmpstringlist(2))
CASE ("X")
isize = -1
SELECT CASE (tmpstringlist(1))
CASE ("X")
! Do nothing
CASE DEFAULT
CALL cp_abort(__LOCATION__, &
"AUTO_BASIS: the size <X> is invalid for the "// &
"type <"//TRIM(ADJUSTL(tmpstringlist(1)))//">; "// &
"use one of SMALL, MEDIUM, LARGE, HUGE for "// &
"the size. The syntax AUTO_BASIS X X is a "// &
"reserved case for using NO automatically "// &
"generated basis sets.")
END SELECT
CASE ("SMALL")
isize = 0
CASE ("MEDIUM")
@ -648,7 +659,11 @@ CONTAINS
END IF
! periodic fields don't work with RTP
CPASSERT(.NOT. do_rtp)
IF (do_rtp) &
CALL cp_abort(__LOCATION__, &
"Periodic efield cannot be used with RTP. When restarting a "// &
"run with periodic efield, set RESTART_RTP under &EXT_RESTART "// &
"section to .FALSE. explicitly if RESTART_DEFAULT is .TRUE.")
IF (dft_control%period_efield%displacement_field) THEN
CALL cite_reference(Stengel2009)
ELSE
@ -2122,7 +2137,18 @@ CONTAINS
CALL uppercase(tmpstringlist(2))
SELECT CASE (tmpstringlist(2))
CASE ("X")
isize = -1
SELECT CASE (tmpstringlist(1))
CASE ("X")
! Do nothing
CASE DEFAULT
CALL cp_abort(__LOCATION__, &
"AUTO_BASIS: the size <X> is invalid for the "// &
"type <"//TRIM(ADJUSTL(tmpstringlist(1)))//">; "// &
"use one of SMALL, MEDIUM, LARGE, HUGE for "// &
"the size. The syntax AUTO_BASIS X X is a "// &
"reserved case for using NO automatically "// &
"generated basis sets.")
END SELECT
CASE ("SMALL")
isize = 0
CASE ("MEDIUM")

10
src/input_cp2k_dft.F
View file

@ -250,8 +250,14 @@ CONTAINS
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="AUTO_BASIS", &
description="Specify size of automatically generated auxiliary (RI) basis sets: "// &
"Options={small,medium,large,huge}", &
description="Specify type and size of automatically generated auxiliary "// &
"(RI) basis sets. Exactly two arguments are required for this option. "// &
"The first argument of basis type should be one of the following: "// &
"`RI_AUX`, `AUX_FIT`, `LRI_AUX`, `P_LRI_AUX`, `RI_HXC`, `RI_XAS`, or "// &
"`RI_HFX`. The second argument of basis size should be one of the "// &
"following: `SMALL`, `MEDIUM`, `LARGE`, or `HUGE`. The default is not "// &
"using any of these basis sets, requested by `AUTO_BASIS X X` (exactly "// &
"as written here).", &
usage="AUTO_BASIS {basis_type} {basis_size}", &
type_of_var=char_t, repeats=.TRUE., n_var=-1, default_c_vals=["X", "X"])
CALL section_add_keyword(section, keyword)

9
src/input_cp2k_properties_dft.F
View file

@ -1803,8 +1803,13 @@ CONTAINS
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="AUTO_BASIS", &
description="Specify size of automatically generated auxiliary basis sets: "// &
"Options={small,medium,large,huge}", &
description="Specify type and size of automatically generated auxiliary "// &
"(RI) basis sets. Exactly two arguments are required for this option. "// &
"The first argument of basis type should be one of the following: "// &
"`P_LRI_AUX`. The second argument of basis size should be one of the "// &
"following: `SMALL`, `MEDIUM`, `LARGE`, or `HUGE`. The default is not "// &
"using any of these basis sets, requested by `AUTO_BASIS X X` (exactly "// &
"as written here).", &
usage="AUTO_BASIS {basis_type} {basis_size}", &
type_of_var=char_t, repeats=.TRUE., n_var=-1, default_c_vals=["X", "X"])
CALL section_add_keyword(section, keyword)