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atom_upf.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright (C) 2000 - 2019 CP2K developers group !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief Routines that process Quantum Espresso UPF files.
!> \par History
!> * 07.2018 CP2K-SIRIUS interface [Juerg Hutter]
!> * 02.2016 created [Juerg Hutter]
! **************************************************************************************************
MODULE atom_upf
#if defined(__JSON)
USE json_module, ONLY: json_file
#endif
USE cp_parser_methods, ONLY: parser_get_next_line, &
parser_get_object, &
parser_test_next_token
USE cp_parser_types, ONLY: cp_parser_type, &
parser_create, &
parser_release
USE kinds, ONLY: default_string_length, &
dp
USE periodic_table, ONLY: get_ptable_info, &
ptable
#include "./base/base_uses.f90"
IMPLICIT NONE
! use same value as in atom_types!
INTEGER, PARAMETER :: lmat = 3
TYPE atom_upfpot_type
CHARACTER(LEN=2) :: symbol
CHARACTER(LEN=default_string_length) :: pname = ""
INTEGER, DIMENSION(0:lmat) :: econf = 0
REAL(dp) :: zion
CHARACTER(LEN=default_string_length) :: version
CHARACTER(LEN=default_string_length) :: filename = ""
! <INFO>
INTEGER :: maxinfo = 100
CHARACTER(LEN=default_string_length), DIMENSION(100) &
:: info
! <HEADER>
CHARACTER(LEN=default_string_length) :: generated
CHARACTER(LEN=default_string_length) :: author
CHARACTER(LEN=default_string_length) :: date
CHARACTER(LEN=default_string_length) :: comment
CHARACTER(LEN=4) :: pseudo_type
CHARACTER(LEN=15) :: relativistic
CHARACTER(LEN=default_string_length) :: functional
LOGICAL :: is_ultrasoft = .FALSE.
LOGICAL :: is_paw = .FALSE.
LOGICAL :: is_coulomb = .FALSE.
LOGICAL :: has_so = .FALSE.
LOGICAL :: has_wfc = .FALSE.
LOGICAL :: has_gipaw = .FALSE.
LOGICAL :: paw_as_gipaw = .FALSE.
LOGICAL :: core_correction = .FALSE.
REAL(dp) :: total_psenergy
REAL(dp) :: wfc_cutoff
REAL(dp) :: rho_cutoff
INTEGER :: l_max = -100
INTEGER :: l_max_rho
INTEGER :: l_local
INTEGER :: mesh_size
INTEGER :: number_of_wfc
INTEGER :: number_of_proj
! <MESH>
REAL(dp) :: dx
REAL(dp) :: xmin
REAL(dp) :: rmax
REAL(dp) :: zmesh
REAL(dp), DIMENSION(:), ALLOCATABLE :: r, rab
! <NLCC>
REAL(dp), DIMENSION(:), ALLOCATABLE :: rho_nlcc
! <LOCAL>
REAL(dp), DIMENSION(:), ALLOCATABLE :: vlocal
! <NONLOCAL>
REAL(dp), DIMENSION(:, :), ALLOCATABLE :: dion
REAL(dp), DIMENSION(:, :), ALLOCATABLE :: beta
INTEGER, DIMENSION(:), ALLOCATABLE :: lbeta
! <SEMILOCAL>
REAL(dp), DIMENSION(:, :), ALLOCATABLE :: vsemi
END TYPE atom_upfpot_type
PRIVATE
PUBLIC :: atom_read_upf, atom_upfpot_type, atom_release_upf
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'atom_upf'
! **************************************************************************************************
CONTAINS
! **************************************************************************************************
!> \brief ...
!> \param pot ...
!> \param upf_filename ...
!> \param read_header ...
! **************************************************************************************************
SUBROUTINE atom_read_upf(pot, upf_filename, read_header)
TYPE(atom_upfpot_type) :: pot
CHARACTER(len=*), INTENT(IN) :: upf_filename
LOGICAL, INTENT(IN), OPTIONAL :: read_header
CHARACTER(len=*), PARAMETER :: routineN = 'atom_read_upf', routineP = moduleN//':'//routineN
CHARACTER(LEN=2) :: symbol
INTEGER :: l1, l2, ncore, nel
LOGICAL :: readall
IF (PRESENT(read_header)) THEN
readall = .NOT. read_header
ELSE
readall = .TRUE.
END IF
! check for json file
l2 = LEN_TRIM(upf_filename)
l1 = l2-4
IF (upf_filename(l1:l2) == '.json') THEN
CALL atom_read_upf_json(pot, upf_filename)
ELSE
CALL atom_read_upf_orig(pot, upf_filename, readall)
END IF
! set up econf
IF (SUM(pot%econf) == 0) THEN
symbol = ADJUSTL(TRIM(pot%symbol))
CALL get_ptable_info(symbol, number=ncore)
pot%econf(0:3) = ptable(ncore)%e_conv(0:3)
nel = NINT(ncore-pot%zion)
SELECT CASE (nel)
CASE DEFAULT
CPABORT("Unknown Core State")
CASE (0)
! no core electron
CASE (2)
pot%econf(0:3) = pot%econf(0:3)-ptable(2)%e_conv(0:3)
CASE (10)
pot%econf(0:3) = pot%econf(0:3)-ptable(10)%e_conv(0:3)
CASE (18)
pot%econf(0:3) = pot%econf(0:3)-ptable(18)%e_conv(0:3)
CASE (28)
pot%econf(0:3) = pot%econf(0:3)-ptable(18)%e_conv(0:3)
pot%econf(2) = pot%econf(2)-10
CASE (36)
pot%econf(0:3) = pot%econf(0:3)-ptable(36)%e_conv(0:3)
CASE (46)
pot%econf(0:3) = pot%econf(0:3)-ptable(36)%e_conv(0:3)
pot%econf(2) = pot%econf(2)-10
CASE (54)
pot%econf(0:3) = pot%econf(0:3)-ptable(54)%e_conv(0:3)
CASE (60)
pot%econf(0:3) = pot%econf(0:3)-ptable(36)%e_conv(0:3)
pot%econf(2) = pot%econf(2)-10
pot%econf(3) = pot%econf(3)-14
CASE (68)
pot%econf(0:3) = pot%econf(0:3)-ptable(54)%e_conv(0:3)
pot%econf(3) = pot%econf(3)-14
CASE (78)
pot%econf(0:3) = pot%econf(0:3)-ptable(54)%e_conv(0:3)
pot%econf(2) = pot%econf(2)-10
pot%econf(3) = pot%econf(3)-14
END SELECT
!
CPASSERT(ALL(pot%econf >= 0))
END IF
! name
IF (pot%pname == "") THEN
pot%pname = ADJUSTL(TRIM(pot%symbol))
END IF
! filename
pot%filename = ADJUSTL(TRIM(upf_filename))
END SUBROUTINE atom_read_upf
! **************************************************************************************************
!> \brief ...
!> \param pot ...
!> \param upf_filename ...
!> \param readall ...
! **************************************************************************************************
SUBROUTINE atom_read_upf_orig(pot, upf_filename, readall)
TYPE(atom_upfpot_type) :: pot
CHARACTER(len=*), INTENT(IN) :: upf_filename
LOGICAL, INTENT(IN) :: readall
CHARACTER(len=*), PARAMETER :: routineN = 'atom_read_upf_orig', &
routineP = moduleN//':'//routineN
CHARACTER(LEN=default_string_length) :: nametag
INTEGER :: ib, ntag
LOGICAL :: at_end
TYPE(cp_parser_type), POINTER :: parser
ntag = 0
NULLIFY (parser)
CALL parser_create(parser, upf_filename)
DO
at_end = .FALSE.
CALL parser_get_next_line(parser, 1, at_end)
IF (at_end) EXIT
CALL parser_get_object(parser, nametag, lower_to_upper=.TRUE.)
IF (nametag(1:1) /= "<") CYCLE
IF (ntag == 0) THEN
! we are looking for UPF tag
IF (nametag(2:4) == "UPF") THEN
CALL parser_get_object(parser, nametag, lower_to_upper=.TRUE.)
! read UPF file version
CALL parser_get_object(parser, nametag, lower_to_upper=.TRUE.)
pot%version = TRIM(nametag)
CPASSERT(nametag(1:5) == "2.0.1")
CALL parser_get_object(parser, nametag, lower_to_upper=.TRUE.)
CPASSERT(nametag(1:1) == ">")
ntag = 1
ENDIF
ELSE IF (ntag == 1) THEN
! we are looking for 1st level tags
IF (nametag(2:8) == "PP_INFO") THEN
CPASSERT(nametag(9:9) == ">")
CALL upf_info_section(parser, pot)
ELSEIF (nametag(2:10) == "PP_HEADER") THEN
IF (.NOT. (nametag(11:11) == ">")) THEN
CALL upf_header_option(parser, pot)
END IF
ELSEIF (nametag(2:8) == "PP_MESH") THEN
IF (.NOT. (nametag(9:9) == ">")) THEN
CALL upf_mesh_option(parser, pot)
END IF
CALL upf_mesh_section(parser, pot)
ELSEIF (nametag(2:8) == "PP_NLCC") THEN
IF (nametag(9:9) == ">") THEN
CALL upf_nlcc_section(parser, pot, .FALSE.)
ELSE
CALL upf_nlcc_section(parser, pot, .TRUE.)
END IF
ELSEIF (nametag(2:9) == "PP_LOCAL") THEN
IF (nametag(10:10) == ">") THEN
CALL upf_local_section(parser, pot, .FALSE.)
ELSE
CALL upf_local_section(parser, pot, .TRUE.)
END IF
ELSEIF (nametag(2:12) == "PP_NONLOCAL") THEN
CPASSERT(nametag(13:13) == ">")
CALL upf_nonlocal_section(parser, pot)
ELSEIF (nametag(2:13) == "PP_SEMILOCAL") THEN
CALL upf_semilocal_section(parser, pot)
ELSEIF (nametag(2:9) == "PP_PSWFC") THEN
! skip section for now
ELSEIF (nametag(2:11) == "PP_RHOATOM") THEN
! skip section for now
ELSEIF (nametag(2:7) == "PP_PAW") THEN
! skip section for now
ELSEIF (nametag(2:6) == "/UPF>") THEN
EXIT
ENDIF
END IF
END DO
CALL parser_release(parser)
CPASSERT(ntag > 0)
! rescale projectors
IF (ALLOCATED(pot%beta)) THEN
DO ib = 1, pot%number_of_proj
IF (pot%r(1) == 0.0_dp) THEN
pot%beta(2:, ib) = pot%beta(2:, ib)/pot%r(2:)
ELSE
pot%beta(:, ib) = pot%beta(:, ib)/pot%r(:)
END IF
END DO
END IF
! test for not supported options
IF (readall) THEN
IF (pot%is_ultrasoft) THEN
CPABORT("UPF ultrasoft pseudopotential not implemented")
END IF
IF (pot%is_paw) THEN
CPABORT("UPF PAW potential not implemented")
END IF
END IF
END SUBROUTINE atom_read_upf_orig
! **************************************************************************************************
!> \brief ...
!> \param parser ...
!> \param pot ...
! **************************************************************************************************
SUBROUTINE upf_info_section(parser, pot)
TYPE(cp_parser_type), POINTER :: parser
TYPE(atom_upfpot_type) :: pot
CHARACTER(LEN=default_string_length) :: line, string
INTEGER :: icount, iline
LOGICAL :: at_end
icount = 0
DO
CALL parser_get_next_line(parser, 1, at_end)
CPASSERT(.NOT. at_end)
iline = parser%buffer%present_line_number
line = TRIM(parser%buffer%input_lines(iline))
CALL parser_get_object(parser, string)
IF (string(1:10) == "</PP_INFO>") EXIT
icount = icount+1
IF (icount > pot%maxinfo) CYCLE
pot%info(icount) = line
END DO
pot%maxinfo = icount
END SUBROUTINE upf_info_section
! **************************************************************************************************
!> \brief ...
!> \param parser ...
!> \param pot ...
! **************************************************************************************************
SUBROUTINE upf_header_option(parser, pot)
TYPE(cp_parser_type), POINTER :: parser
TYPE(atom_upfpot_type) :: pot
CHARACTER(LEN=default_string_length) :: string
LOGICAL :: at_end
DO
IF (parser_test_next_token(parser) == "EOL") THEN
CALL parser_get_next_line(parser, 1, at_end)
CPASSERT(.NOT. at_end)
END IF
CALL parser_get_object(parser, string, lower_to_upper=.TRUE.)
IF (string == "/>") EXIT
SELECT CASE (string)
CASE ("GENERATED")
CALL parser_get_object(parser, pot%generated)
CASE ("AUTHOR")
CALL parser_get_object(parser, pot%author)
CASE ("DATE")
CALL parser_get_object(parser, pot%date)
CASE ("COMMENT")
CALL parser_get_object(parser, pot%comment)
CASE ("ELEMENT")
CALL parser_get_object(parser, pot%symbol)
CPASSERT(2 <= LEN(pot%symbol))
CASE ("PSEUDO_TYPE")
CALL parser_get_object(parser, pot%pseudo_type)
CASE ("RELATIVISTIC")
CALL parser_get_object(parser, pot%relativistic)
CASE ("IS_ULTRASOFT")
CALL parser_get_object(parser, pot%is_ultrasoft)
CASE ("IS_PAW")
CALL parser_get_object(parser, pot%is_paw)
CASE ("IS_COULOMB")
CALL parser_get_object(parser, pot%is_coulomb)
CASE ("HAS_SO")
CALL parser_get_object(parser, pot%has_so)
CASE ("HAS_WFC")
CALL parser_get_object(parser, pot%has_wfc)
CASE ("HAS_GIPAW")
CALL parser_get_object(parser, pot%has_gipaw)
CASE ("PAW_AS_GIPAW")
CALL parser_get_object(parser, pot%paw_as_gipaw)
CASE ("CORE_CORRECTION")
CALL parser_get_object(parser, pot%core_correction)
CASE ("FUNCTIONAL")
CALL parser_get_object(parser, pot%functional)
CASE ("Z_VALENCE")
CALL parser_get_object(parser, pot%zion)
CASE ("TOTAL_PSENERGY")
CALL parser_get_object(parser, pot%total_psenergy)
CASE ("WFC_CUTOFF")
CALL parser_get_object(parser, pot%wfc_cutoff)
CASE ("RHO_CUTOFF")
CALL parser_get_object(parser, pot%rho_cutoff)
CASE ("L_MAX")
CALL parser_get_object(parser, pot%l_max)
CASE ("L_MAX_RHO")
CALL parser_get_object(parser, pot%l_max_rho)
CASE ("L_LOCAL")
CALL parser_get_object(parser, pot%l_local)
CASE ("MESH_SIZE")
CALL parser_get_object(parser, pot%mesh_size)
CASE ("NUMBER_OF_WFC")
CALL parser_get_object(parser, pot%number_of_wfc)
CASE ("NUMBER_OF_PROJ")
CALL parser_get_object(parser, pot%number_of_proj)
CASE DEFAULT
CPWARN(string)
CALL cp_abort(__LOCATION__, "Error while parsing UPF header: "// &
"Adjust format of delimiters ... only double quotes are admissible.")
END SELECT
END DO
END SUBROUTINE upf_header_option
! **************************************************************************************************
!> \brief ...
!> \param parser ...
!> \param pot ...
! **************************************************************************************************
SUBROUTINE upf_mesh_option(parser, pot)
TYPE(cp_parser_type), POINTER :: parser
TYPE(atom_upfpot_type) :: pot
CHARACTER(LEN=default_string_length) :: string
INTEGER :: jj
LOGICAL :: at_end
DO
IF (parser_test_next_token(parser) == "EOL") THEN
CALL parser_get_next_line(parser, 1, at_end)
CPASSERT(.NOT. at_end)
END IF
CALL parser_get_object(parser, string, lower_to_upper=.TRUE.)
IF (string == ">") EXIT
SELECT CASE (string)
CASE ("DX")
CALL parser_get_object(parser, pot%dx)
CASE ("XMIN")
CALL parser_get_object(parser, pot%xmin)
CASE ("RMAX")
CALL parser_get_object(parser, pot%rmax)
CASE ("MESH")
CALL parser_get_object(parser, jj)
CPASSERT(pot%mesh_size == jj)
CASE ("ZMESH")
CALL parser_get_object(parser, pot%zmesh)
CASE DEFAULT
CPABORT("Unknown UPF PP_MESH option <"//TRIM(string)//"> found")
END SELECT
END DO
END SUBROUTINE upf_mesh_option
! **************************************************************************************************
!> \brief ...
!> \param parser ...
!> \param pot ...
! **************************************************************************************************
SUBROUTINE upf_mesh_section(parser, pot)
TYPE(cp_parser_type), POINTER :: parser
TYPE(atom_upfpot_type) :: pot
CHARACTER(LEN=default_string_length) :: line, string, string2
INTEGER :: icount, m, mc, ms
LOGICAL :: at_end
DO
CALL parser_get_next_line(parser, 1, at_end)
CPASSERT(.NOT. at_end)
CALL parser_get_object(parser, string, lower_to_upper=.TRUE.)
SELECT CASE (string)
CASE ("<PP_R")
m = pot%mesh_size
ms = pot%mesh_size
mc = 1
IF (string(6:6) /= ">") THEN
! options
DO
IF (parser_test_next_token(parser) == "EOL") THEN
CALL parser_get_next_line(parser, 1, at_end)
CPASSERT(.NOT. at_end)
END IF
CALL parser_get_object(parser, string2, lower_to_upper=.TRUE.)
IF (string2 == ">") EXIT
SELECT CASE (string2)
CASE ("TYPE")
CALL parser_get_object(parser, line, lower_to_upper=.TRUE.)
CPASSERT(line == "REAL")
CASE ("SIZE")
CALL parser_get_object(parser, ms)
CPASSERT(ms <= m)
CASE ("COLUMNS")
CALL parser_get_object(parser, mc)
CASE DEFAULT
CPABORT("Unknown UPF PP_R option <"//TRIM(string2)//"> found")
END SELECT
END DO
END IF
ALLOCATE (pot%r(m))
pot%r = 0.0_dp
icount = 1
DO
IF (parser_test_next_token(parser) == "EOL") THEN
CALL parser_get_next_line(parser, 1, at_end)
CPASSERT(.NOT. at_end)
ELSE IF (parser_test_next_token(parser) == "FLT") THEN
CALL parser_get_object(parser, pot%r(icount))
icount = icount+1
END IF
IF (icount > ms) EXIT
END DO
CASE ("<PP_RAB")
IF (string(6:6) /= ">") THEN
! options
DO
IF (parser_test_next_token(parser) == "EOL") THEN
CALL parser_get_next_line(parser, 1, at_end)
CPASSERT(.NOT. at_end)
END IF
CALL parser_get_object(parser, string2, lower_to_upper=.TRUE.)
IF (string2 == ">") EXIT
SELECT CASE (string2)
CASE ("TYPE")
CALL parser_get_object(parser, line, lower_to_upper=.TRUE.)
CPASSERT(line == "REAL")
CASE ("SIZE")
CALL parser_get_object(parser, ms)
CPASSERT(ms <= m)
CASE ("COLUMNS")
CALL parser_get_object(parser, mc)
CASE DEFAULT
CPABORT("Unknown UPF PP_RAB option <"//TRIM(string2)//"> found")
END SELECT
END DO
END IF
ALLOCATE (pot%rab(m))
pot%rab = 0.0_dp
icount = 1
DO
IF (parser_test_next_token(parser) == "EOL") THEN
CALL parser_get_next_line(parser, 1, at_end)
CPASSERT(.NOT. at_end)
ELSE IF (parser_test_next_token(parser) == "FLT") THEN
CALL parser_get_object(parser, pot%rab(icount))
icount = icount+1
END IF
IF (icount > ms) EXIT
END DO
CASE ("</PP_MESH>")
EXIT
CASE DEFAULT
!
END SELECT
END DO
END SUBROUTINE upf_mesh_section
! **************************************************************************************************
!> \brief ...
!> \param parser ...
!> \param pot ...
!> \param options ...
! **************************************************************************************************
SUBROUTINE upf_nlcc_section(parser, pot, options)
TYPE(cp_parser_type), POINTER :: parser
TYPE(atom_upfpot_type) :: pot
LOGICAL, INTENT(IN) :: options
CHARACTER(LEN=default_string_length) :: line, string
INTEGER :: icount, m, mc, ms
LOGICAL :: at_end
m = pot%mesh_size
ms = m
mc = 1
IF (options) THEN
DO
IF (parser_test_next_token(parser) == "EOL") THEN
CALL parser_get_next_line(parser, 1, at_end)
CPASSERT(.NOT. at_end)
END IF
CALL parser_get_object(parser, string, lower_to_upper=.TRUE.)
IF (string == ">") EXIT
SELECT CASE (string)
CASE ("TYPE")
CALL parser_get_object(parser, line, lower_to_upper=.TRUE.)
CPASSERT(line == "REAL")
CASE ("SIZE")
CALL parser_get_object(parser, ms)
CPASSERT(ms <= m)
CASE ("COLUMNS")
CALL parser_get_object(parser, mc)
CASE DEFAULT
CPABORT("Unknown UPF PP_NLCC option <"//TRIM(string)//"> found")
END SELECT
END DO
END IF
ALLOCATE (pot%rho_nlcc(m))
pot%rho_nlcc = 0.0_dp
icount = 1
DO
IF (parser_test_next_token(parser) == "EOL") THEN
CALL parser_get_next_line(parser, 1, at_end)
CPASSERT(.NOT. at_end)
ELSE IF (parser_test_next_token(parser) == "FLT") THEN
CALL parser_get_object(parser, pot%rho_nlcc(icount))
icount = icount+1
END IF
IF (icount > ms) EXIT
END DO
CALL parser_get_next_line(parser, 1, at_end)
CPASSERT(.NOT. at_end)
CALL parser_get_object(parser, string, lower_to_upper=.TRUE.)
CPASSERT(string == "</PP_NLCC>")
END SUBROUTINE upf_nlcc_section
! **************************************************************************************************
!> \brief ...
!> \param parser ...
!> \param pot ...
!> \param options ...
! **************************************************************************************************
SUBROUTINE upf_local_section(parser, pot, options)
TYPE(cp_parser_type), POINTER :: parser
TYPE(atom_upfpot_type) :: pot
LOGICAL, INTENT(IN) :: options
CHARACTER(LEN=default_string_length) :: line, string
INTEGER :: icount, m, mc, ms
LOGICAL :: at_end
m = pot%mesh_size
ms = m
mc = 1
IF (options) THEN
DO
IF (parser_test_next_token(parser) == "EOL") THEN
CALL parser_get_next_line(parser, 1, at_end)
CPASSERT(.NOT. at_end)
END IF
CALL parser_get_object(parser, string, lower_to_upper=.TRUE.)
IF (string == ">") EXIT
SELECT CASE (string)
CASE ("TYPE")
CALL parser_get_object(parser, line, lower_to_upper=.TRUE.)
CPASSERT(line == "REAL")
CASE ("SIZE")
CALL parser_get_object(parser, ms)
CPASSERT(ms <= m)
CASE ("COLUMNS")
CALL parser_get_object(parser, mc)
CASE DEFAULT
CPABORT("Unknown UPF PP_LOCAL option <"//TRIM(string)//"> found")
END SELECT
END DO
END IF
ALLOCATE (pot%vlocal(m))
pot%vlocal = 0.0_dp
icount = 1
DO
IF (parser_test_next_token(parser) == "EOL") THEN
CALL parser_get_next_line(parser, 1, at_end)
CPASSERT(.NOT. at_end)
ELSE IF (parser_test_next_token(parser) == "FLT") THEN
CALL parser_get_object(parser, pot%vlocal(icount))
icount = icount+1
END IF
IF (icount > ms) EXIT
END DO
! Ry -> Hartree
pot%vlocal = 0.5_dp*pot%vlocal
CALL parser_get_next_line(parser, 1, at_end)
CPASSERT(.NOT. at_end)
CALL parser_get_object(parser, string, lower_to_upper=.TRUE.)
CPASSERT(string == "</PP_LOCAL>")
END SUBROUTINE upf_local_section
! **************************************************************************************************
!> \brief ...
!> \param parser ...
!> \param pot ...
! **************************************************************************************************
SUBROUTINE upf_nonlocal_section(parser, pot)
TYPE(cp_parser_type), POINTER :: parser
TYPE(atom_upfpot_type) :: pot
CHARACTER(LEN=default_string_length) :: line, string
INTEGER :: i1, i2, ibeta, icount, la, m, mc, ms, &
nbeta
LOGICAL :: at_end
m = pot%mesh_size
nbeta = pot%number_of_proj
ALLOCATE (pot%dion(nbeta, nbeta), pot%beta(m, nbeta), pot%lbeta(nbeta))
pot%dion = 0.0_dp
pot%beta = 0.0_dp
pot%lbeta = -1
ibeta = 0
DO
CALL parser_get_next_line(parser, 1, at_end)
CPASSERT(.NOT. at_end)
CALL parser_get_object(parser, string, lower_to_upper=.TRUE.)
IF (string(1:8) == "<PP_BETA") THEN
ms = m
ibeta = ibeta+1
i1 = ibeta
la = 0
CPASSERT(ibeta <= nbeta)
DO
IF (parser_test_next_token(parser) == "EOL") THEN
CALL parser_get_next_line(parser, 1, at_end)
CPASSERT(.NOT. at_end)
END IF
CALL parser_get_object(parser, string, lower_to_upper=.TRUE.)
IF (string == ">") EXIT
SELECT CASE (string)
CASE ("TYPE")
CALL parser_get_object(parser, line, lower_to_upper=.TRUE.)
CPASSERT(line == "REAL")
CASE ("SIZE")
CALL parser_get_object(parser, ms)
CPASSERT(ms <= m)
CASE ("COLUMNS")
CALL parser_get_object(parser, mc)
CASE ("INDEX")
CALL parser_get_object(parser, i1)
CPASSERT(i1 <= nbeta)
CASE ("ANGULAR_MOMENTUM")
CALL parser_get_object(parser, la)
CASE ("LABEL")
CALL parser_get_object(parser, line)
! not used currently
CASE ("CUTOFF_RADIUS_INDEX")
CALL parser_get_object(parser, line)
! not used currently
CASE ("CUTOFF_RADIUS")
CALL parser_get_object(parser, line)
! not used currently
CASE ("ULTRASOFT_CUTOFF_RADIUS")
CALL parser_get_object(parser, line)
! not used currently
CASE DEFAULT
CPABORT("Unknown UPF PP_BETA option <"//TRIM(string)//"> found")
END SELECT
END DO
pot%lbeta(i1) = la
icount = 1
DO
IF (parser_test_next_token(parser) == "EOL") THEN
CALL parser_get_next_line(parser, 1, at_end)
CPASSERT(.NOT. at_end)
ELSE IF (parser_test_next_token(parser) == "FLT") THEN
CALL parser_get_object(parser, pot%beta(icount, i1))
icount = icount+1
END IF
IF (icount > ms) EXIT
END DO
ELSE IF (string(1:7) == "<PP_DIJ") THEN
ms = nbeta*nbeta
DO
IF (parser_test_next_token(parser) == "EOL") THEN
CALL parser_get_next_line(parser, 1, at_end)
CPASSERT(.NOT. at_end)
END IF
CALL parser_get_object(parser, string, lower_to_upper=.TRUE.)
IF (string == ">") EXIT
SELECT CASE (string)
CASE ("TYPE")
CALL parser_get_object(parser, line, lower_to_upper=.TRUE.)
CPASSERT(line == "REAL")
CASE ("SIZE")
CALL parser_get_object(parser, ms)
CPASSERT(ms <= m)
CASE ("COLUMNS")
CALL parser_get_object(parser, mc)
CASE DEFAULT
CPABORT("Unknown UPF PP_DIJ option <"//TRIM(string)//"> found")
END SELECT
END DO
icount = 1
DO
IF (parser_test_next_token(parser) == "EOL") THEN
CALL parser_get_next_line(parser, 1, at_end)
CPASSERT(.NOT. at_end)
ELSE IF (parser_test_next_token(parser) == "FLT") THEN
i1 = (icount-1)/nbeta+1
i2 = MOD(icount-1, nbeta)+1
CALL parser_get_object(parser, pot%dion(i1, i2))
icount = icount+1
END IF
IF (icount > ms) EXIT
END DO
ELSE IF (string(1:7) == "<PP_QIJL") THEN
! skip this option
ELSE IF (string(1:14) == "</PP_NONLOCAL>") THEN
EXIT
END IF
END DO
! change units and scaling, beta is still r*beta
pot%dion = 2.0_dp*pot%dion
pot%beta = 0.5_dp*pot%beta
END SUBROUTINE upf_nonlocal_section
! **************************************************************************************************
!> \brief ...
!> \param parser ...
!> \param pot ...
! **************************************************************************************************
SUBROUTINE upf_semilocal_section(parser, pot)
TYPE(cp_parser_type), POINTER :: parser
TYPE(atom_upfpot_type) :: pot
CHARACTER(LEN=default_string_length) :: line, string
INTEGER :: i1, ib, icount, la, lmax, m, mc, ms
LOGICAL :: at_end
m = pot%mesh_size
lmax = pot%l_max
ALLOCATE (pot%vsemi(m, lmax+1))
pot%vsemi = 0.0_dp
ib = 0
DO
CALL parser_get_next_line(parser, 1, at_end)
CPASSERT(.NOT. at_end)
CALL parser_get_object(parser, string, lower_to_upper=.TRUE.)
IF (string(1:7) == "<PP_VNL") THEN
ms = m
ib = ib+1
i1 = ib
la = 0
CPASSERT(ib <= lmax+1)
DO
IF (parser_test_next_token(parser) == "EOL") THEN
CALL parser_get_next_line(parser, 1, at_end)
CPASSERT(.NOT. at_end)
END IF
CALL parser_get_object(parser, string, lower_to_upper=.TRUE.)
IF (string == ">") EXIT
SELECT CASE (string)
CASE ("TYPE")
CALL parser_get_object(parser, line, lower_to_upper=.TRUE.)
CPASSERT(line == "REAL")
CASE ("SIZE")
CALL parser_get_object(parser, ms)
CPASSERT(ms <= m)
CASE ("COLUMNS")
CALL parser_get_object(parser, mc)
CASE ("L")
CALL parser_get_object(parser, la)
CASE DEFAULT
CPABORT("Unknown UPF PP_VNL option <"//TRIM(string)//"> found")
END SELECT
END DO
i1 = la+1
icount = 1
DO
IF (parser_test_next_token(parser) == "EOL") THEN
CALL parser_get_next_line(parser, 1, at_end)
CPASSERT(.NOT. at_end)
ELSE IF (parser_test_next_token(parser) == "FLT") THEN
CALL parser_get_object(parser, pot%vsemi(icount, i1))
icount = icount+1
END IF
IF (icount > ms) EXIT
END DO
ELSEIF (string(1:15) == "</PP_SEMILOCAL>") THEN
EXIT
ELSE
!
END IF
END DO
! Ry -> Hartree
pot%vsemi = 0.5_dp*pot%vsemi
END SUBROUTINE upf_semilocal_section
! **************************************************************************************************
!> \brief ...
!> \param pot ...
!> \param upf_filename ...
! **************************************************************************************************
SUBROUTINE atom_read_upf_json(pot, upf_filename)
TYPE(atom_upfpot_type) :: pot
CHARACTER(len=*), INTENT(IN) :: upf_filename
CHARACTER(len=*), PARAMETER :: routineN = 'atom_read_upf_json', routineP = moduleN//':'//routineN
#if defined(__JSON)
TYPE(json_file) :: json
LOGICAL :: found
CHARACTER(LEN=:), ALLOCATABLE :: symbol
REAL(KIND=dp) :: z_valence
#endif
#if defined(__JSON)
CALL json%initialize(compact_reals=.TRUE.)
CALL json%load_file(filename=upf_filename)
CALL json%get('$.pseudo_potential.header.z_valence', z_valence, found)
CPASSERT(found)
CALL json%get('$.pseudo_potential.header.element', symbol, found)
CPASSERT(found)
CALL json%destroy()
pot%zion = z_valence
pot%symbol = TRIM(symbol)
#else
pot%symbol = upf_filename(1:2)
CPWARN(upf_filename)
CPABORT("No json support available")
#endif
END SUBROUTINE atom_read_upf_json
! **************************************************************************************************
!> \brief ...
!> \param upfpot ...
! **************************************************************************************************
SUBROUTINE atom_release_upf(upfpot)
TYPE(atom_upfpot_type) :: upfpot
CHARACTER(len=*), PARAMETER :: routineN = 'atom_release_upf', &
routineP = moduleN//':'//routineN
IF (ALLOCATED(upfpot%r)) DEALLOCATE (upfpot%r)
IF (ALLOCATED(upfpot%rab)) DEALLOCATE (upfpot%rab)
IF (ALLOCATED(upfpot%vlocal)) DEALLOCATE (upfpot%vlocal)
IF (ALLOCATED(upfpot%dion)) DEALLOCATE (upfpot%dion)
IF (ALLOCATED(upfpot%beta)) DEALLOCATE (upfpot%beta)
IF (ALLOCATED(upfpot%lbeta)) DEALLOCATE (upfpot%lbeta)
IF (ALLOCATED(upfpot%vsemi)) DEALLOCATE (upfpot%vsemi)
END SUBROUTINE atom_release_upf
! **************************************************************************************************
END MODULE atom_upf