comp-chem/cp2k
1
0
Fork 0
mirror of https://github.com/cp2k/cp2k.git synced 2026-07-28 22:25:32 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions

Improve abort messages

Browse source
This commit is contained in:
Matthias Krack 2025-12-01 17:07:03 +01:00
parent c611db5d49
commit 8d66ef06a2
1 changed files with 35 additions and 33 deletions
Download patch file Download diff file Expand all files Collapse all files

68
src/atom_types.F
View file

@ -415,7 +415,7 @@ CONTAINS
CALL section_vals_val_get(basis_section, "QUADRATURE", i_val=quadtype)
CALL section_vals_val_get(basis_section, "GRID_POINTS", i_val=ngp)
IF (ngp <= 0) &
CPABORT("# point radial grid < 0")
CPABORT("The number of radial grid points must be greater than zero.")
CALL create_grid_atom(basis%grid, ngp, 1, 1, 0, quadtype)
basis%grid%nr = ngp
basis%geometrical = .FALSE.
@ -426,8 +426,6 @@ CONTAINS
CALL section_vals_val_get(basis_section, "BASIS_TYPE", i_val=basistype)
CALL section_vals_val_get(basis_section, "EPS_EIGENVALUE", r_val=basis%eps_eig)
SELECT CASE (basistype)
CASE DEFAULT
CPABORT("")
CASE (gaussian)
basis%basis_type = GTO_BASIS
NULLIFY (num_gto)
@ -436,7 +434,7 @@ CONTAINS
! use default basis
IF (btyp == "AE") THEN
nu = nua
ELSEIF (btyp == "PP") THEN
ELSE IF (btyp == "PP") THEN
nu = nup
ELSE
nu = nua
@ -460,8 +458,6 @@ CONTAINS
IF (basis%nbas(l) > 0) THEN
NULLIFY (expo)
SELECT CASE (l)
CASE DEFAULT
CPABORT("Atom Basis")
CASE (0)
CALL section_vals_val_get(basis_section, "S_EXPONENTS", r_vals=expo)
CASE (1)
@ -470,6 +466,8 @@ CONTAINS
CALL section_vals_val_get(basis_section, "D_EXPONENTS", r_vals=expo)
CASE (3)
CALL section_vals_val_get(basis_section, "F_EXPONENTS", r_vals=expo)
CASE DEFAULT
CPABORT("Invalid angular quantum number l found for Gaussian basis set")
END SELECT
CPASSERT(SIZE(expo) >= basis%nbas(l))
DO i = 1, basis%nbas(l)
@ -508,10 +506,10 @@ CONTAINS
IF (btyp == "AE") THEN
! use the Clementi extra large basis
CALL Clementi_geobas(zval, cval, aval, basis%nbas, starti)
ELSEIF (btyp == "PP") THEN
ELSE IF (btyp == "PP") THEN
! use the Clementi extra large basis
CALL Clementi_geobas(zval, cval, aval, basis%nbas, starti)
ELSEIF (btyp == "AA") THEN
ELSE IF (btyp == "AA") THEN
CALL Clementi_geobas(zval, cval, aval, basis%nbas, starti)
amax = cval**(basis%nbas(0) - 1)
basis%nbas(0) = NINT((LOG(amax)/LOG(1.6_dp)))
@ -521,7 +519,7 @@ CONTAINS
basis%nbas(2) = basis%nbas(0) - 8
basis%nbas(3) = basis%nbas(0) - 12
IF (lmat > 3) basis%nbas(4:lmat) = 0
ELSEIF (btyp == "AP") THEN
ELSE IF (btyp == "AP") THEN
CALL Clementi_geobas(zval, cval, aval, basis%nbas, starti)
amax = 500._dp/aval
basis%nbas = NINT((LOG(amax)/LOG(1.6_dp)))
@ -624,7 +622,7 @@ CONTAINS
NULLIFY (num_slater)
CALL section_vals_val_get(basis_section, "NUM_SLATER", i_vals=num_slater)
IF (num_slater(1) < 1) THEN
CPABORT("")
CPABORT("Invalid number (less than 1) Slater-type functions found.")
ELSE
basis%nbas = 0
DO i = 1, SIZE(num_slater)
@ -633,14 +631,12 @@ CONTAINS
basis%nprim = basis%nbas
m = MAXVAL(basis%nbas)
ALLOCATE (basis%as(m, 0:lmat), basis%ns(m, 0:lmat))
basis%as = 0._dp
basis%as = 0.0_dp
basis%ns = 0
DO l = 0, lmat
IF (basis%nbas(l) > 0) THEN
NULLIFY (expo)
SELECT CASE (l)
CASE DEFAULT
CPABORT("Atom Basis")
CASE (0)
CALL section_vals_val_get(basis_section, "S_EXPONENTS", r_vals=expo)
CASE (1)
@ -649,6 +645,8 @@ CONTAINS
CALL section_vals_val_get(basis_section, "D_EXPONENTS", r_vals=expo)
CASE (3)
CALL section_vals_val_get(basis_section, "F_EXPONENTS", r_vals=expo)
CASE DEFAULT
CPABORT("Invalid angular quantum number l found for Slater basis set")
END SELECT
CPASSERT(SIZE(expo) >= basis%nbas(l))
DO i = 1, basis%nbas(l)
@ -656,8 +654,6 @@ CONTAINS
END DO
NULLIFY (nqm)
SELECT CASE (l)
CASE DEFAULT
CPABORT("Atom Basis")
CASE (0)
CALL section_vals_val_get(basis_section, "S_QUANTUM_NUMBERS", i_vals=nqm)
CASE (1)
@ -666,6 +662,8 @@ CONTAINS
CALL section_vals_val_get(basis_section, "D_QUANTUM_NUMBERS", i_vals=nqm)
CASE (3)
CALL section_vals_val_get(basis_section, "F_QUANTUM_NUMBERS", i_vals=nqm)
CASE DEFAULT
CPABORT("Invalid angular quantum number l found for Slater basis set")
END SELECT
CPASSERT(SIZE(nqm) >= basis%nbas(l))
DO i = 1, basis%nbas(l)
@ -700,7 +698,9 @@ CONTAINS
END DO
CASE (numerical)
basis%basis_type = NUM_BASIS
CPABORT("")
CPABORT("Numerical basis set type not yet implemented.")
CASE DEFAULT
CPABORT("Unknown basis set type specified. Check the code!")
END SELECT
CALL timestop(handle)
@ -841,7 +841,7 @@ CONTAINS
ngp = SIZE(r)
quadtype = do_gapw_log
IF (ngp <= 0) &
CPABORT("# point radial grid < 0")
CPABORT("The number of radial grid points must be greater than zero.")
CALL create_grid_atom(gbasis%grid, ngp, 1, 1, 0, quadtype)
gbasis%grid%nr = ngp
gbasis%grid%rad(:) = r(:)
@ -859,8 +859,6 @@ CONTAINS
gbasis%ddbf = 0._dp
SELECT CASE (gbasis%basis_type)
CASE DEFAULT
CPABORT("")
CASE (GTO_BASIS)
DO l = 0, lmat
DO i = 1, gbasis%nbas(l)
@ -911,7 +909,9 @@ CONTAINS
END DO
CASE (NUM_BASIS)
gbasis%basis_type = NUM_BASIS
CPABORT("")
CPABORT("Numerical basis set type not yet implemented.")
CASE DEFAULT
CPABORT("Unknown basis set type specified. Check the code!")
END SELECT
END SUBROUTINE atom_basis_gridrep
@ -1439,6 +1439,7 @@ CONTAINS
!> \param ival ...
! **************************************************************************************************
SUBROUTINE Clementi_geobas(zval, cval, aval, ngto, ival)
INTEGER, INTENT(IN) :: zval
REAL(dp), INTENT(OUT) :: cval, aval
INTEGER, DIMENSION(0:lmat), INTENT(OUT) :: ngto, ival
@ -1449,8 +1450,6 @@ CONTAINS
aval = 0._dp
SELECT CASE (zval)
CASE DEFAULT
CPABORT("")
CASE (1) ! this is from the general geometrical basis and extended
cval = 2.0_dp
aval = 0.016_dp
@ -2184,9 +2183,12 @@ CONTAINS
ival(1) = 0
ival(2) = 3
ival(3) = 6
CASE DEFAULT
CPABORT("No geometrical basis set data are available for the selected atom number.")
END SELECT
END SUBROUTINE Clementi_geobas
! **************************************************************************************************
!> \brief ...
!> \param element_symbol ...
@ -2335,7 +2337,7 @@ CONTAINS
END IF
ELSE
! Stop program, if the end of file is reached
CPABORT("")
CPABORT("End of file reached and the requested basis set was not found.")
END IF
END DO search_loop
@ -2464,11 +2466,11 @@ CONTAINS
CALL atom_read_upf(potential%upf_pot, pseudo_fn)
potential%upf_pot%pname = pseudo_name
CASE (sgp_pseudo)
CPABORT("Not implemented")
CPABORT("Pseudopotential type SGP is not implemented.")
CASE (no_pseudo)
! do nothing
CASE DEFAULT
CPABORT("")
CPABORT("Invalid pseudopotential type selected. Check the code!")
END SELECT
ELSE
potential%ppot_type = no_pseudo
@ -2648,7 +2650,7 @@ CONTAINS
CALL remove_word(line_att)
END DO
END DO
ELSEIF (INDEX(line_att, "NLCC") /= 0) THEN
ELSE IF (INDEX(line_att, "NLCC") /= 0) THEN
potential%nlcc = .TRUE.
CALL remove_word(line_att)
READ (line_att, *) potential%nexp_nlcc
@ -2667,7 +2669,7 @@ CONTAINS
CALL remove_word(line_att)
END DO
END DO
ELSEIF (INDEX(line_att, "LSD") /= 0) THEN
ELSE IF (INDEX(line_att, "LSD") /= 0) THEN
potential%lsdpot = .TRUE.
CALL remove_word(line_att)
READ (line_att, *) potential%nexp_lsd
@ -2790,7 +2792,7 @@ CONTAINS
CALL parser_get_next_line(parser, 1)
IF (parser_test_next_token(parser) == "INT") THEN
EXIT
ELSEIF (parser_test_next_token(parser) == "STR") THEN
ELSE IF (parser_test_next_token(parser) == "STR") THEN
CALL parser_get_object(parser, line)
IF (INDEX(LINE, "LPOT") /= 0) THEN
! local potential
@ -2803,7 +2805,7 @@ CONTAINS
CALL parser_get_object(parser, potential%cval_lpot(ic, ipot))
END DO
END DO
ELSEIF (INDEX(LINE, "NLCC") /= 0) THEN
ELSE IF (INDEX(LINE, "NLCC") /= 0) THEN
! NLCC
potential%nlcc = .TRUE.
CALL parser_get_object(parser, potential%nexp_nlcc)
@ -2816,7 +2818,7 @@ CONTAINS
potential%cval_nlcc(ic, ipot) = potential%cval_nlcc(ic, ipot)/(4.0_dp*pi)
END DO
END DO
ELSEIF (INDEX(LINE, "LSD") /= 0) THEN
ELSE IF (INDEX(LINE, "LSD") /= 0) THEN
! LSD potential
potential%lsdpot = .TRUE.
CALL parser_get_object(parser, potential%nexp_lsd)
@ -2828,10 +2830,10 @@ CONTAINS
END DO
END DO
ELSE
CPABORT("")
CPABORT("Parsing of extended potential type failed.")
END IF
ELSE
CPABORT("")
CPABORT("Invalid input token found.")
END IF
END DO
! Read the parameters for the non-local part of the GTH pseudopotential (ppnl)
@ -2871,7 +2873,7 @@ CONTAINS
END IF
ELSE
! Stop program, if the end of file is reached
CPABORT("")
CPABORT("End of file reached unexpectedly")
END IF
END DO search_loop