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Atom code: read and process UPF files (norm-conserving, local and

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semi-local pseudos only) and ECP potentials.


svn-origin-rev: 16617
This commit is contained in:
Jürg Hutter 2016-02-16 10:31:33 +00:00
parent b783c36dbb
commit 5f09bbb297
17 changed files with 11255 additions and 52 deletions
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5979
data/ECP_POTENTIALS Normal file
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File diff suppressed because it is too large Load diff

21
src/atom_electronic_structure.F
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@ -15,8 +15,9 @@ MODULE atom_electronic_structure
atom_print_state,&
atom_print_zmp_iteration
USE atom_types, ONLY: &
GTH_PSEUDO, NO_PSEUDO, atom_type, create_opgrid, create_opmat, &
opgrid_type, opmat_type, release_opgrid, release_opmat, set_atom
atom_type, create_opgrid, create_opmat, ecp_pseudo, gth_pseudo, &
no_pseudo, opgrid_type, opmat_type, release_opgrid, release_opmat, &
set_atom, upf_pseudo
USE atom_utils, ONLY: &
atom_denmat, atom_density, atom_read_external_density, &
atom_read_external_vxc, atom_read_zmp_restart, atom_solve, atom_trace, &
@ -200,7 +201,7 @@ CONTAINS
CASE (do_dkh0_atom, do_dkh1_atom,do_dkh2_atom,do_dkh3_atom,do_dkh4_atom,do_dkh5_atom)
hcore%op = atom%integrals%hdkh
END SELECT
CASE (GTH_PSEUDO)
CASE (gth_pseudo, upf_pseudo, ecp_pseudo)
hcore%op = atom%integrals%kin + atom%integrals%core + atom%integrals%hnl
END SELECT
! add confinement potential (not included in relativistic transformations)
@ -261,10 +262,10 @@ CONTAINS
SELECT CASE (atom%potential%ppot_type)
CASE DEFAULT
CPABORT("")
CASE (NO_PSEUDO)
CASE (no_pseudo)
atom%energy%eploc = 0._dp
atom%energy%epnl = 0._dp
CASE (GTH_PSEUDO)
CASE (gth_pseudo, upf_pseudo, ecp_pseudo)
atom%energy%eploc = atom_trace(atom%integrals%core,atom%orbitals%pmat)
atom%energy%epnl = atom_trace(atom%integrals%hnl,atom%orbitals%pmat)
END SELECT
@ -512,7 +513,7 @@ CONTAINS
SELECT CASE (atom%potential%ppot_type)
CASE DEFAULT
CPABORT("")
CASE (NO_PSEUDO)
CASE (no_pseudo)
SELECT CASE (reltyp)
CASE DEFAULT
CPABORT("")
@ -523,12 +524,14 @@ CONTAINS
CASE (do_dkh0_atom, do_dkh1_atom,do_dkh2_atom,do_dkh3_atom,do_dkh4_atom,do_dkh5_atom)
hcore%op = atom%integrals%hdkh
END SELECT
CASE (GTH_PSEUDO)
CASE (gth_pseudo)
hcore%op = atom%integrals%kin + atom%integrals%core + atom%integrals%hnl
IF(atom%potential%gth_pot%lsdpot) THEN
lsdpot=.TRUE.
hlsd%op = atom%integrals%clsd
END IF
CASE (upf_pseudo, ecp_pseudo)
hcore%op = atom%integrals%kin + atom%integrals%core + atom%integrals%hnl
END SELECT
! add confinement potential (not included in relativistic transformations)
IF ( atom%potential%confinement ) THEN
@ -602,10 +605,10 @@ CONTAINS
SELECT CASE (atom%potential%ppot_type)
CASE DEFAULT
CPABORT("")
CASE (NO_PSEUDO)
CASE (no_pseudo)
atom%energy%eploc = 0._dp
atom%energy%epnl = 0._dp
CASE (GTH_PSEUDO)
CASE (gth_pseudo, upf_pseudo, ecp_pseudo)
atom%energy%eploc = atom_trace(atom%integrals%core,atom%orbitals%pmat)
atom%energy%epnl = atom_trace(atom%integrals%hnl,atom%orbitals%pmat)
END SELECT

10
src/atom_energy.F
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@ -21,10 +21,10 @@ MODULE atom_energy
atom_print_potential,&
atom_write_pseudo_param
USE atom_types, ONLY: &
GTH_PSEUDO, atom_basis_type, atom_gthpot_type, atom_integrals, &
atom_basis_type, atom_gthpot_type, atom_integrals, &
atom_optimization_type, atom_orbitals, atom_p_type, &
atom_potential_type, atom_state, atom_type, create_atom_orbs, &
create_atom_type, init_atom_basis, init_atom_potential, &
create_atom_type, gth_pseudo, init_atom_basis, init_atom_potential, &
read_atom_opt_section, release_atom_basis, release_atom_potential, &
release_atom_type, set_atom
USE atom_utils, ONLY: &
@ -426,7 +426,7 @@ CONTAINS
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",&
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)
@ -596,6 +596,7 @@ CONTAINS
WRITE(iw,'(" ",79("*"))')
END SUBROUTINE atom_response_basis
! *****************************************************************************
!> \brief ...
!> \param atom ...
@ -621,7 +622,7 @@ CONTAINS
TYPE(atom_gthpot_type), POINTER :: pot
IF(.NOT.atom%pp_calc) RETURN
IF(atom%potential%ppot_type /= GTH_PSEUDO) RETURN
IF(atom%potential%ppot_type /= gth_pseudo) RETURN
pot => atom%potential%gth_pot
CPASSERT(.NOT.pot%lsdpot)
@ -896,7 +897,6 @@ CONTAINS
WRITE(string,"(A,A2,A,A1)") TRIM(ADJUSTL(tag)),'="',TRIM(ADJUSTL(str)),'"'
END IF
END IF
END SUBROUTINE compose
! *****************************************************************************

125
src/atom_operators.F
View file

@ -16,8 +16,10 @@ MODULE atom_operators
sg_kinnuc, sg_nuclear, sg_overlap, sg_proj_ol, sto_kinetic, &
sto_nuclear, sto_overlap
USE atom_types, ONLY: &
CGTO_BASIS, GTH_PSEUDO, GTO_BASIS, NO_PSEUDO, NUM_BASIS, STO_BASIS, &
atom_basis_type, atom_integrals, atom_potential_type, atom_state
atom_basis_gridrep, atom_basis_type, atom_integrals, &
atom_potential_type, atom_state, cgto_basis, ecp_pseudo, gth_pseudo, &
gto_basis, no_pseudo, num_basis, release_atom_basis, sto_basis, &
upf_pseudo
USE atom_utils, ONLY: atom_solve,&
coulomb_potential_numeric,&
integrate_grid,&
@ -373,12 +375,12 @@ CONTAINS
CASE (GTO_BASIS)
SELECT CASE (potential%ppot_type)
CASE (NO_PSEUDO)
CASE (no_pseudo, ecp_pseudo)
DO l=0,3
n = integrals%n(l)
CALL sg_nuclear ( integrals%core(1:n,1:n,l), l, basis%am(1:n,l), basis%am(1:n,l) )
END DO
CASE (GTH_PSEUDO)
CASE (gth_pseudo)
alpha = 1._dp/potential%gth_pot%rc/SQRT(2._dp)
DO l=0,3
n = integrals%n(l)
@ -426,6 +428,8 @@ CONTAINS
DEALLOCATE (omat,spmat)
END DO
CASE (upf_pseudo)
CALL upfint_setup(integrals,basis,potential)
CASE DEFAULT
CPABORT("")
END SELECT
@ -433,7 +437,7 @@ CONTAINS
CASE (CGTO_BASIS)
SELECT CASE (potential%ppot_type)
CASE (NO_PSEUDO)
CASE (no_pseudo, ecp_pseudo)
DO l=0,3
n = integrals%n(l)
m = basis%nprim(l)
@ -444,7 +448,7 @@ CONTAINS
DEALLOCATE (omat)
END DO
CASE (GTH_PSEUDO)
CASE (gth_pseudo)
alpha = 1._dp/potential%gth_pot%rc/SQRT(2._dp)
DO l=0,3
n = integrals%n(l)
@ -499,6 +503,8 @@ CONTAINS
DEALLOCATE (omat,spmat,xmat)
END IF
END DO
CASE (upf_pseudo)
CALL upfint_setup(integrals,basis,potential)
CASE DEFAULT
CPABORT("")
END SELECT
@ -506,13 +512,13 @@ CONTAINS
CASE (STO_BASIS)
SELECT CASE (potential%ppot_type)
CASE (NO_PSEUDO)
CASE (no_pseudo, ecp_pseudo)
DO l=0,3
n = integrals%n(l)
CALL sto_nuclear ( integrals%core(1:n,1:n,l), basis%ns(1:n,l), basis%as(1:n,l),&
basis%ns(1:n,l), basis%as(1:n,l) )
END DO
CASE (GTH_PSEUDO)
CASE (gth_pseudo)
rad => basis%grid%rad
m = basis%grid%nr
ALLOCATE (cpot(1:m))
@ -582,6 +588,8 @@ CONTAINS
DEALLOCATE (cpot)
CASE (upf_pseudo)
CALL upfint_setup(integrals,basis,potential)
CASE DEFAULT
CPABORT("")
END SELECT
@ -590,6 +598,39 @@ CONTAINS
CPABORT("")
END SELECT
! add ecp_pseudo using numerical representation of basis
IF(potential%ppot_type == ecp_pseudo) THEN
! scale 1/r potential
integrals%core = -potential%ecp_pot%zion*integrals%core
! local potential
m = basis%grid%nr
rad => basis%grid%rad
ALLOCATE (cpot(1:m))
cpot = 0._dp
DO k=1,potential%ecp_pot%nloc
n = potential%ecp_pot%nrloc(k)
alpha = potential%ecp_pot%bloc(k)
cpot(:) = cpot + potential%ecp_pot%aloc(k)*rad**(n-2) * EXP(-alpha*rad**2)
END DO
CALL numpot_matrix(integrals%core,cpot,basis,0)
! non local pseudopotential
DO l=0,MIN(potential%ecp_pot%lmax,3)
cpot = 0._dp
DO k=1,potential%ecp_pot%npot(l)
n = potential%ecp_pot%nrpot(k,l)
alpha = potential%ecp_pot%bpot(k,l)
cpot(:) = cpot + potential%ecp_pot%apot(k,l)*rad**(n-2) * EXP(-alpha*rad**2)
END DO
DO i=1,basis%nbas(l)
DO j=i,basis%nbas(l)
integrals%hnl(i,j,l) = integrate_grid(cpot,basis%bf(:,i,l),basis%bf(:,j,l),basis%grid)
integrals%hnl(j,i,l) = integrals%hnl(i,j,l)
END DO
END DO
END DO
DEALLOCATE(cpot)
END IF
END IF
CALL timestop(handle)
@ -599,6 +640,74 @@ CONTAINS
!> \brief ...
!> \param integrals ...
!> \param basis ...
!> \param potential ...
! *****************************************************************************
SUBROUTINE upfint_setup(integrals,basis,potential)
TYPE(atom_integrals), INTENT(INOUT) :: integrals
TYPE(atom_basis_type), INTENT(INOUT) :: basis
TYPE(atom_potential_type), INTENT(IN) :: potential
CHARACTER(len=*), PARAMETER :: routineN = 'upfint_setup', &
routineP = moduleN//':'//routineN
CHARACTER(len=4) :: ptype
INTEGER :: i, j, k1, k2, la, lb, m, n
REAL(KIND=dp), ALLOCATABLE, &
DIMENSION(:, :) :: spmat
TYPE(atom_basis_type) :: gbasis
! get basis representation on UPF grid
CALL atom_basis_gridrep(basis,gbasis,potential%upf_pot%r,potential%upf_pot%rab)
! local pseudopotential
integrals%core = 0._dp
CALL numpot_matrix(integrals%core,potential%upf_pot%vlocal,gbasis,0)
ptype = ADJUSTL(TRIM(potential%upf_pot%pseudo_type))
IF(ptype(1:2) == "NC") THEN
! non local pseudopotential
n = MAXVAL(integrals%n(:))
m = potential%upf_pot%number_of_proj
ALLOCATE (spmat(n,m))
spmat = 0.0_dp
DO i=1,m
la = potential%upf_pot%lbeta(i)
DO j=1,gbasis%nbas(la)
spmat(j,i) = integrate_grid(potential%upf_pot%beta(:,i),gbasis%bf(:,j,la),gbasis%grid)
END DO
END DO
DO i=1,m
la = potential%upf_pot%lbeta(i)
DO j=1,m
lb = potential%upf_pot%lbeta(j)
IF(la==lb) THEN
DO k1=1,gbasis%nbas(la)
DO k2=1,gbasis%nbas(la)
integrals%hnl(k1,k2,la) = integrals%hnl(k1,k2,la) + &
spmat(k1,i)*potential%upf_pot%dion(i,j)*spmat(k2,j)
END DO
END DO
END IF
END DO
END DO
DEALLOCATE (spmat)
ELSE IF(ptype(1:2) == "SL") THEN
DO la=0,potential%upf_pot%l_max
CALL numpot_matrix(integrals%core,potential%upf_pot%vsemi(:,la+1),gbasis,0)
END DO
ELSE
CPABORT("")
END IF
! release basis representation on UPF grid
CALL release_atom_basis(gbasis)
END SUBROUTINE upfint_setup
! *****************************************************************************
!> \brief ...
!> \param integrals ...
!> \param basis ...
!> \param reltyp ...
!> \param zcore ...
!> \param alpha ...

32
src/atom_output.F
View file

@ -9,9 +9,9 @@
! *****************************************************************************
MODULE atom_output
USE atom_types, ONLY: &
CGTO_BASIS, GTH_PSEUDO, GTO_BASIS, NO_PSEUDO, NUM_BASIS, STO_BASIS, &
atom_basis_type, atom_gthpot_type, atom_potential_type, atom_state, &
atom_type
atom_type, cgto_basis, ecp_pseudo, gth_pseudo, gto_basis, no_pseudo, &
num_basis, sto_basis, upf_pseudo
USE atom_utils, ONLY: get_maxl_occ,&
get_maxn_occ
USE cp_files, ONLY: close_file,&
@ -598,9 +598,9 @@ CONTAINS
INTEGER :: i, j, k, l
SELECT CASE (potential%ppot_type)
CASE (NO_PSEUDO)
CASE (no_pseudo)
WRITE(iw,'(/," ",28("*"),A,27("*"))') " All Electron Potential "
CASE (GTH_PSEUDO)
CASE (gth_pseudo)
WRITE(iw,'(/," ",29("*"),A,29("*"))') " GTH Pseudopotential "
WRITE(iw,'(T10,A,T76,F5.1)') " Core Charge ",potential%gth_pot%zion
WRITE(iw,'(T10,A,T66,F15.6)') " Rc ",potential%gth_pot%rc
@ -637,6 +637,30 @@ CONTAINS
END DO
END IF
END DO
CASE (upf_pseudo)
WRITE(iw,'(/," ",29("*"),A,29("*"))') " UPF Pseudopotential "
DO k=1,potential%upf_pot%maxinfo
WRITE(iw,'(A80)') potential%upf_pot%info(k)
END DO
CASE (ecp_pseudo)
WRITE(iw,'(/," ",26("*"),A,27("*"))') " Effective Core Potential "
WRITE(iw,'(T10,A,T76,F5.1)') " Core Charge ",potential%ecp_pot%zion
DO k=1,potential%ecp_pot%nloc
IF(k==1) THEN
WRITE(iw,'(T10,A,T40,I3,T49,2F16.8)') " Local Potential ",potential%ecp_pot%nrloc(k),&
potential%ecp_pot%bloc(k),potential%ecp_pot%aloc(k)
ELSE
WRITE(iw,'(T40,I3,T49,2F16.8)') potential%ecp_pot%nrloc(k),&
potential%ecp_pot%bloc(k),potential%ecp_pot%aloc(k)
END IF
END DO
DO l=0,potential%ecp_pot%lmax
WRITE(iw,'(T10,A,I3)') " ECP l-value ",l
DO k=1,potential%ecp_pot%npot(l)
WRITE(iw,'(T40,I3,T49,2F16.8)') potential%ecp_pot%nrpot(k,l),&
potential%ecp_pot%bpot(k,l),potential%ecp_pot%apot(k,l)
END DO
END DO
CASE DEFAULT
CPABORT("")
END SELECT

346
src/atom_types.F
View file

@ -11,23 +11,22 @@
!>
! *****************************************************************************
MODULE atom_types
USE atom_upf, ONLY: atom_read_upf,&
atom_upfpot_type
USE cp_linked_list_val, ONLY: cp_sll_val_next,&
cp_sll_val_type
USE cp_parser_methods, ONLY: parser_get_next_line,&
parser_get_object,&
parser_read_line,&
parser_search_string,&
parser_test_next_token
USE cp_parser_types, ONLY: cp_parser_type,&
parser_create,&
parser_release
USE input_constants, ONLY: barrier_conf,&
contracted_gto,&
gaussian,&
geometrical_gto,&
no_conf,&
numerical,&
poly_conf,&
slater
USE input_constants, ONLY: &
barrier_conf, contracted_gto, do_gapw_log, ecp_pseudo, gaussian, &
geometrical_gto, gth_pseudo, no_conf, no_pseudo, numerical, poly_conf, &
slater, upf_pseudo
USE input_section_types, ONLY: section_vals_get,&
section_vals_get_subs_vals,&
section_vals_list_get,&
@ -40,7 +39,8 @@ MODULE atom_types
USE mathconstants, ONLY: dfac,&
fac,&
pi
USE periodic_table, ONLY: ptable
USE periodic_table, ONLY: get_ptable_info,&
ptable
USE qs_grid_atom, ONLY: allocate_grid_atom,&
create_grid_atom,&
deallocate_grid_atom,&
@ -59,8 +59,6 @@ MODULE atom_types
CGTO_BASIS=101,&
STO_BASIS=102,&
NUM_BASIS=103
INTEGER, PARAMETER :: NO_PSEUDO=0,&
GTH_PSEUDO=1
!> Provides all information about a basis set
! *****************************************************************************
@ -116,6 +114,22 @@ MODULE atom_types
REAL(KIND = dp), DIMENSION(4,10) :: cval_lpot
END TYPE atom_gthpot_type
TYPE atom_ecppot_type
CHARACTER (LEN=2) :: symbol
CHARACTER (LEN=default_string_length) :: pname
INTEGER, DIMENSION(0:3) :: econf
REAL(dp) :: zion
INTEGER :: lmax
INTEGER :: nloc ! # terms
INTEGER, DIMENSION(1:10) :: nrloc ! r**(n-2)
REAL(dp), DIMENSION(1:10) :: aloc ! coefficient
REAL(dp), DIMENSION(1:10) :: bloc ! exponent
INTEGER, DIMENSION(0:10) :: npot ! # terms
INTEGER, DIMENSION(1:10,0:10) :: nrpot ! r**(n-2)
REAL(dp), DIMENSION(1:10,0:10) :: apot ! coefficient
REAL(dp), DIMENSION(1:10,0:10) :: bpot ! exponent
END TYPE atom_ecppot_type
TYPE atom_potential_type
INTEGER :: ppot_type
LOGICAL :: confinement
@ -124,6 +138,8 @@ MODULE atom_types
REAL(dp) :: rcon
REAL(dp) :: scon
TYPE(atom_gthpot_type) :: gth_pot
TYPE(atom_ecppot_type) :: ecp_pot
TYPE(atom_upfpot_type) :: upf_pot
END TYPE atom_potential_type
!> Provides all information on states and occupation
@ -230,6 +246,7 @@ MODULE atom_types
LOGICAL :: do_zmp, doread, read_vxc, dm
CHARACTER(LEN=default_string_length) :: ext_file, ext_vxc_file, &
zmp_restart_file
!
INTEGER :: method_type
INTEGER :: relativistic
INTEGER :: coulomb_integral_type
@ -238,6 +255,7 @@ MODULE atom_types
REAL(KIND=dp) :: lambda
REAL(KIND=dp) :: rho_diff_integral
REAL(KIND=dp) :: weight, zmpgrid_tol, zmpvxcgrid_tol
!
TYPE(atom_basis_type), POINTER :: basis
TYPE(atom_potential_type), POINTER :: potential
TYPE(atom_state), POINTER :: state
@ -258,14 +276,14 @@ MODULE atom_types
PUBLIC :: atom_optimization_type
PUBLIC :: create_atom_type, release_atom_type, set_atom
PUBLIC :: create_atom_orbs
PUBLIC :: init_atom_basis, release_atom_basis
PUBLIC :: init_atom_basis, atom_basis_gridrep, release_atom_basis
PUBLIC :: init_atom_potential, release_atom_potential
PUBLIC :: read_atom_opt_section
PUBLIC :: Clementi_geobas
PUBLIC :: GTO_BASIS, CGTO_BASIS, STO_BASIS, NUM_BASIS
PUBLIC :: opmat_type, create_opmat, release_opmat
PUBLIC :: opgrid_type, create_opgrid, release_opgrid
PUBLIC :: NO_PSEUDO, GTH_PSEUDO
PUBLIC :: no_pseudo, gth_pseudo, upf_pseudo, ecp_pseudo
! *****************************************************************************
@ -661,6 +679,143 @@ CONTAINS
END SUBROUTINE init_atom_basis
! *****************************************************************************
!> \brief ...
!> \param basis ...
!> \param gbasis ...
!> \param r ...
!> \param rab ...
! *****************************************************************************
SUBROUTINE atom_basis_gridrep(basis,gbasis,r,rab)
TYPE(atom_basis_type), INTENT(IN) :: basis
TYPE(atom_basis_type), INTENT(INOUT) :: gbasis
REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: r, rab
CHARACTER(len=*), PARAMETER :: routineN = 'atom_basis_gridrep', &
routineP = moduleN//':'//routineN
INTEGER :: i, j, k, l, m, n1, n2, n3, &
ngp, nl, nr, quadtype
REAL(KIND=dp) :: al, ear, pf, rk
NULLIFY(gbasis%am,gbasis%cm,gbasis%as,gbasis%ns,gbasis%bf,gbasis%dbf,gbasis%ddbf)
! copy basis info
gbasis%basis_type = basis%basis_type
gbasis%nbas(0:3) = basis%nbas(0:3)
gbasis%nprim(0:3) = basis%nprim(0:3)
IF(ASSOCIATED(basis%am)) THEN
n1 = SIZE(basis%am,1)
n2 = SIZE(basis%am,2)
ALLOCATE(gbasis%am(n1,0:n2-1))
gbasis%am = basis%am
END IF
IF(ASSOCIATED(basis%cm)) THEN
n1 = SIZE(basis%cm,1)
n2 = SIZE(basis%cm,2)
n3 = SIZE(basis%cm,3)
ALLOCATE(gbasis%cm(n1,n2,0:n3-1))
gbasis%cm = basis%cm
END IF
IF(ASSOCIATED(basis%as)) THEN
n1 = SIZE(basis%as,1)
n2 = SIZE(basis%as,2)
ALLOCATE(gbasis%as(n1,0:n2-1))
gbasis%as = basis%as
END IF
IF(ASSOCIATED(basis%ns)) THEN
n1 = SIZE(basis%ns,1)
n2 = SIZE(basis%ns,2)
ALLOCATE(gbasis%ns(n1,0:n2-1))
gbasis%ns = basis%ns
END IF
gbasis%eps_eig = basis%eps_eig
gbasis%geometrical = basis%geometrical
gbasis%aval = basis%aval
gbasis%cval = basis%cval
gbasis%start(0:3) = basis%start(0:3)
! get information on quadrature type and number of grid points
! allocate and initialize the atomic grid
NULLIFY(gbasis%grid)
CALL allocate_grid_atom(gbasis%grid)
ngp = SIZE(r)
quadtype = do_gapw_log
IF(ngp <= 0)&
CPABORT("# point radial grid < 0")
CALL create_grid_atom(gbasis%grid,ngp,1,1,0,quadtype)
gbasis%grid%nr = ngp
gbasis%grid%rad(:) = r(:)
gbasis%grid%rad2(:) = r(:)*r(:)
gbasis%grid%wr(:) = rab(:)*gbasis%grid%rad2(:)
! initialize basis function on a radial grid
nr = gbasis%grid%nr
m = MAXVAL(gbasis%nbas)
ALLOCATE (gbasis%bf(nr,m,0:3))
ALLOCATE (gbasis%dbf(nr,m,0:3))
ALLOCATE (gbasis%ddbf(nr,m,0:3))
gbasis%bf = 0._dp
gbasis%dbf = 0._dp
gbasis%ddbf = 0._dp
SELECT CASE (gbasis%basis_type)
CASE DEFAULT
CPABORT("")
CASE (GTO_BASIS)
DO l=0,3
DO i=1,gbasis%nbas(l)
al = gbasis%am(i,l)
DO k=1,nr
rk = gbasis%grid%rad(k)
ear = EXP(-al*gbasis%grid%rad(k)**2)
gbasis%bf(k,i,l) = rk**l * ear
gbasis%dbf(k,i,l) = ( REAL(l,dp)*rk**(l-1) - 2._dp*al*rk**(l+1) ) * ear
gbasis%ddbf(k,i,l) = ( REAL(l*(l-1),dp)*rk**(l-2) - &
2._dp*al*REAL(2*l+1,dp)*rk**(l) + 4._dp*al*rk**(l+2)) * ear
END DO
END DO
END DO
CASE (CGTO_BASIS)
DO l=0,3
DO i=1,gbasis%nprim(l)
al = gbasis%am(i,l)
DO k=1,nr
rk = gbasis%grid%rad(k)
ear = EXP(-al*gbasis%grid%rad(k)**2)
DO j=1,gbasis%nbas(l)
gbasis%bf(k,j,l) = gbasis%bf(k,j,l) + rk**l * ear*gbasis%cm(i,j,l)
gbasis%dbf(k,j,l) = gbasis%dbf(k,j,l) &
+ ( REAL(l,dp)*rk**(l-1) - 2._dp*al*rk**(l+1) ) * ear*gbasis%cm(i,j,l)
gbasis%ddbf(k,j,l) = gbasis%ddbf(k,j,l) + ( REAL(l*(l-1),dp)*rk**(l-2) - &
2._dp*al*REAL(2*l+1,dp)*rk**(l) + 4._dp*al*rk**(l+2)) * ear*gbasis%cm(i,j,l)
END DO
END DO
END DO
END DO
CASE (STO_BASIS)
DO l=0,3
DO i=1,gbasis%nbas(l)
al = gbasis%as(i,l)
nl = gbasis%ns(i,l)
pf = (2._dp*al)**nl * SQRT(2._dp*al/fac(2*nl))
DO k=1,nr
rk = gbasis%grid%rad(k)
ear = rk**(nl-1) * EXP(-al*rk)
gbasis%bf(k,i,l) = pf * ear
gbasis%dbf(k,i,l) = pf * ( REAL(nl-1,dp)/rk - al ) * ear
gbasis%ddbf(k,i,l) = pf * ( REAL( (nl-2)*(nl-1),dp)/rk/rk &
- al*REAL( 2*(nl-1),dp)/rk + al*al ) * ear
END DO
END DO
END DO
CASE (NUM_BASIS)
gbasis%basis_type = NUM_BASIS
CPABORT("")
END SELECT
END SUBROUTINE atom_basis_gridrep
! *****************************************************************************
!> \brief ...
!> \param basis ...
@ -2039,7 +2194,8 @@ CONTAINS
CHARACTER(LEN=default_string_length) :: pseudo_fn, pseudo_name
INTEGER :: ic
REAL(dp), DIMENSION(:), POINTER :: convals
TYPE(section_vals_type), POINTER :: gth_potential_section
TYPE(section_vals_type), POINTER :: ecp_potential_section, &
gth_potential_section
IF ( zval > 0 ) THEN
CALL section_vals_val_get(potential_section,"PSEUDO_TYPE",i_val=potential%ppot_type)
@ -2051,6 +2207,17 @@ CONTAINS
gth_potential_section => section_vals_get_subs_vals(potential_section,"GTH_POTENTIAL")
CALL read_gth_potential(ptable(zval)%symbol,potential%gth_pot,&
pseudo_name,pseudo_fn,gth_potential_section)
CASE (ecp_pseudo)
CALL section_vals_val_get(potential_section,"POTENTIAL_FILE_NAME",c_val=pseudo_fn)
CALL section_vals_val_get(potential_section,"POTENTIAL_NAME",c_val=pseudo_name)
ecp_potential_section => section_vals_get_subs_vals(potential_section,"ECP")
CALL read_ecp_potential(ptable(zval)%symbol,potential%ecp_pot,&
pseudo_name,pseudo_fn,ecp_potential_section)
CASE (upf_pseudo)
CALL section_vals_val_get(potential_section,"POTENTIAL_FILE_NAME",c_val=pseudo_fn)
CALL section_vals_val_get(potential_section,"POTENTIAL_NAME",c_val=pseudo_name)
CALL atom_read_upf(potential%upf_pot,pseudo_fn)
potential%upf_pot%pname = pseudo_name
CASE (no_pseudo)
! do nothing
CASE DEFAULT
@ -2433,5 +2600,156 @@ CONTAINS
END SUBROUTINE read_gth_potential
! *****************************************************************************
!> \brief ...
!> \param element_symbol ...
!> \param potential ...
!> \param pseudo_name ...
!> \param pseudo_file ...
!> \param potential_section ...
! *****************************************************************************
SUBROUTINE read_ecp_potential(element_symbol,potential,pseudo_name,pseudo_file,&
potential_section)
CHARACTER(LEN=*), INTENT(IN) :: element_symbol
TYPE(atom_ecppot_type), INTENT(INOUT) :: potential
CHARACTER(LEN=*), INTENT(IN) :: pseudo_name, pseudo_file
TYPE(section_vals_type), POINTER :: potential_section
CHARACTER(len=*), PARAMETER :: routineN = 'read_ecp_potential', &
routineP = moduleN//':'//routineN
CHARACTER(LEN=240) :: line
CHARACTER(len=5*default_string_length) :: line_att
CHARACTER(LEN=LEN(element_symbol)) :: symbol
CHARACTER(LEN=LEN(pseudo_name)) :: apname
INTEGER :: i, ic, l, ncore, nel
LOGICAL :: found, is_ok, read_from_input
TYPE(cp_parser_type), POINTER :: parser
TYPE(cp_sll_val_type), POINTER :: list
TYPE(val_type), POINTER :: val
apname = pseudo_name
symbol = element_symbol
CALL get_ptable_info(symbol,number=ncore)
potential%symbol = symbol
potential%pname = apname
potential%econf = 0
potential%zion = 0
potential%lmax = -1
potential%nloc = 0
potential%nrloc = 0
potential%aloc = 0.0_dp
potential%bloc = 0.0_dp
potential%npot = 0
potential%nrpot = 0
potential%apot = 0.0_dp
potential%bpot = 0.0_dp
read_from_input = .FALSE.
CALL section_vals_get(potential_section,explicit=read_from_input)
IF (read_from_input) THEN
CALL section_vals_list_get(potential_section,"_DEFAULT_KEYWORD_",list=list)
! number of electrons (mandatory line)
is_ok=cp_sll_val_next(list,val)
CPASSERT(is_ok)
CALL val_get(val,c_val=line_att)
CALL remove_word(line_att)
CALL remove_word(line_att)
! read number of electrons
READ(line_att,*) nel
potential%zion = REAL(ncore - nel,KIND=dp)
! local potential (mandatory block)
is_ok=cp_sll_val_next(list,val)
CPASSERT(is_ok)
CALL val_get(val,c_val=line_att)
DO i=1,10
IF(.NOT.cp_sll_val_next(list,val)) EXIT
CALL val_get(val,c_val=line_att)
IF(INDEX(line_att,element_symbol) == 0) THEN
potential%nloc = potential%nloc+1
ic = potential%nloc
READ(line_att,*) potential%nrloc(ic),potential%bloc(ic),potential%aloc(ic)
ELSE
EXIT
END IF
END DO
! read potentials
DO
CALL val_get(val,c_val=line_att)
IF(INDEX(line_att,element_symbol) == 0) THEN
potential%npot(l) = potential%npot(l)+1
ic = potential%npot(l)
READ(line_att,*) potential%nrpot(ic,l),potential%bpot(ic,l),potential%apot(ic,l)
ELSE
potential%lmax = potential%lmax+1
l = potential%lmax
END IF
IF(.NOT.cp_sll_val_next(list,val)) EXIT
END DO
ELSE
NULLIFY(parser)
CALL parser_create(parser,pseudo_file)
search_loop: DO
CALL parser_search_string(parser,TRIM(apname),.TRUE.,found,line)
IF (found) THEN
match_loop: DO
CALL parser_get_object(parser,line,newline=.TRUE.)
IF(TRIM(line) == element_symbol) THEN
CALL parser_get_object(parser,line,lower_to_upper=.TRUE.)
CPASSERT(TRIM(line) == "NELEC")
! read number of electrons
CALL parser_get_object(parser,nel)
potential%zion = REAL(ncore - nel,KIND=dp)
! read local potential flag line "<XX> ul"
CALL parser_get_object(parser,line,newline=.TRUE.)
! read local potential
DO i=1,10
CALL parser_read_line(parser,1)
IF(parser_test_next_token(parser)=="STR") EXIT
potential%nloc = potential%nloc+1
ic = potential%nloc
CALL parser_get_object(parser,potential%nrloc(ic))
CALL parser_get_object(parser,potential%bloc(ic))
CALL parser_get_object(parser,potential%aloc(ic))
END DO
! read potentials (start with l loop)
DO l=0,10
CALL parser_get_object(parser,symbol)
IF(symbol == element_symbol) THEN
! new l block
potential%lmax = potential%lmax+1
DO i=1,10
CALL parser_read_line(parser,1)
IF(parser_test_next_token(parser)=="STR") EXIT
potential%npot(l) = potential%npot(l)+1
ic = potential%npot(l)
CALL parser_get_object(parser,potential%nrpot(ic,l))
CALL parser_get_object(parser,potential%bpot(ic,l))
CALL parser_get_object(parser,potential%apot(ic,l))
END DO
ELSE
EXIT
END IF
END DO
EXIT search_loop
ELSE IF(line == "END") THEN
CPABORT("Element not found in ECP library")
END IF
END DO match_loop
ELSE
CPABORT("ECP type not found in library")
END IF
END DO search_loop
CALL parser_release(parser)
END IF
END SUBROUTINE read_ecp_potential
! *****************************************************************************
END MODULE atom_types

892
src/atom_upf.F Normal file
View file

@ -0,0 +1,892 @@
!-----------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright (C) 2000 - 2016 CP2K developers group !
!-----------------------------------------------------------------------------!
! *****************************************************************************
MODULE atom_upf
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
#include "./base/base_uses.f90"
IMPLICIT NONE
TYPE atom_upfpot_type
CHARACTER (LEN=2) :: symbol
CHARACTER (LEN=default_string_length) :: pname
INTEGER, DIMENSION(0:3) :: econf
REAL(dp) :: zion
CHARACTER (LEN=default_string_length) :: version
! <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
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
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'atom_upf'
! *****************************************************************************
CONTAINS
! *****************************************************************************
!> \brief ...
!> \param pot ...
!> \param upf_filename ...
! *****************************************************************************
SUBROUTINE atom_read_upf(pot,upf_filename)
TYPE(atom_upfpot_type) :: pot
CHARACTER(len=*), INTENT(IN) :: upf_filename
CHARACTER(len=*), PARAMETER :: routineN = 'atom_read_upf', &
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(2:6)=="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
pot%beta(:,ib) = pot%beta(:,ib)/pot%r(:)
END DO
END IF
END SUBROUTINE atom_read_upf
! *****************************************************************************
!> \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) :: line, string
INTEGER :: il
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,line)
pot%symbol = line(2:3)
CASE ("PSEUDO_TYPE")
CALL parser_get_object(parser,line)
line = ADJUSTL(line)
il = LEN_TRIM(line)
pot%pseudo_type = line(2:il-1)
CASE ("RELATIVISTIC")
CALL parser_get_object(parser,line)
line = ADJUSTL(line)
il = LEN_TRIM(line)
pot%relativistic = line(2:il-1)
CASE ("IS_ULTRASOFT")
CALL parser_get_object(parser,line)
line = ADJUSTL(line)
il = LEN_TRIM(line)
READ(line(2:il-1),*) pot%is_ultrasoft
CASE ("IS_PAW")
CALL parser_get_object(parser,line)
line = ADJUSTL(line)
il = LEN_TRIM(line)
READ(line(2:il-1),*) pot%is_paw
CASE ("IS_COULOMB")
CALL parser_get_object(parser,line)
line = ADJUSTL(line)
il = LEN_TRIM(line)
READ(line(2:il-1),*) pot%is_coulomb
CASE ("HAS_SO")
CALL parser_get_object(parser,line)
line = ADJUSTL(line)
il = LEN_TRIM(line)
READ(line(2:il-1),*) pot%has_so
CASE ("HAS_WFC")
CALL parser_get_object(parser,line)
line = ADJUSTL(line)
il = LEN_TRIM(line)
READ(line(2:il-1),*) pot%has_wfc
CASE ("HAS_GIPAW")
CALL parser_get_object(parser,line)
line = ADJUSTL(line)
il = LEN_TRIM(line)
READ(line(2:il-1),*) pot%has_gipaw
CASE ("PAW_AS_GIPAW")
CALL parser_get_object(parser,line)
line = ADJUSTL(line)
il = LEN_TRIM(line)
READ(line(2:il-1),*) pot%paw_as_gipaw
CASE ("CORE_CORRECTION")
CALL parser_get_object(parser,line)
line = ADJUSTL(line)
il = LEN_TRIM(line)
READ(line(2:il-1),*) pot%core_correction
CASE ("FUNCTIONAL")
CALL parser_get_object(parser,line)
line = ADJUSTL(line)
il = LEN_TRIM(line)
pot%functional = line(2:il-1)
CASE ("Z_VALENCE")
CALL parser_get_object(parser,line)
line = ADJUSTL(line)
il = LEN_TRIM(line)
READ(line(2:il-1),*) pot%zion
CASE ("TOTAL_PSENERGY")
CALL parser_get_object(parser,line)
line = ADJUSTL(line)
il = LEN_TRIM(line)
READ(line(2:il-1),*) pot%total_psenergy
CASE ("WFC_CUTOFF")
CALL parser_get_object(parser,line)
line = ADJUSTL(line)
il = LEN_TRIM(line)
READ(line(2:il-1),*) pot%wfc_cutoff
CASE ("RHO_CUTOFF")
CALL parser_get_object(parser,line)
line = ADJUSTL(line)
il = LEN_TRIM(line)
READ(line(2:il-1),*) pot%rho_cutoff
CASE ("L_MAX")
CALL parser_get_object(parser,line)
line = ADJUSTL(line)
il = LEN_TRIM(line)
READ(line(2:il-1),*) pot%l_max
CASE ("L_MAX_RHO")
CALL parser_get_object(parser,line)
line = ADJUSTL(line)
il = LEN_TRIM(line)
READ(line(2:il-1),*) pot%l_max_rho
CASE ("L_LOCAL")
CALL parser_get_object(parser,line)
line = ADJUSTL(line)
il = LEN_TRIM(line)
READ(line(2:il-1),*) pot%l_local
CASE ("MESH_SIZE")
CALL parser_get_object(parser,line)
line = ADJUSTL(line)
il = LEN_TRIM(line)
READ(line(2:il-1),*) pot%mesh_size
CASE ("NUMBER_OF_WFC")
CALL parser_get_object(parser,line)
line = ADJUSTL(line)
il = LEN_TRIM(line)
READ(line(2:il-1),*) pot%number_of_wfc
CASE ("NUMBER_OF_PROJ")
CALL parser_get_object(parser,line)
line = ADJUSTL(line)
il = LEN_TRIM(line)
READ(line(2:il-1),*) pot%number_of_proj
CASE DEFAULT
CPASSERT(.FALSE.)
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) :: line, string
INTEGER :: il, 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,line)
line = ADJUSTL(line)
il = LEN_TRIM(line)
READ(line(2:il-1),*) pot%dx
CASE ("XMIN")
CALL parser_get_object(parser,line)
line = ADJUSTL(line)
il = LEN_TRIM(line)
READ(line(2:il-1),*) pot%xmin
CASE ("RMAX")
CALL parser_get_object(parser,line)
line = ADJUSTL(line)
il = LEN_TRIM(line)
READ(line(2:il-1),*) pot%rmax
CASE ("MESH")
CALL parser_get_object(parser,line)
line = ADJUSTL(line)
il = LEN_TRIM(line)
READ(line(2:il-1),*) jj
CPASSERT(pot%mesh_size == jj)
CASE ("ZMESH")
CALL parser_get_object(parser,line)
line = ADJUSTL(line)
il = LEN_TRIM(line)
READ(line(2:il-1),*) pot%zmesh
CASE DEFAULT
CPASSERT(.FALSE.)
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, il, 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,line)
line = ADJUSTL(line)
il = LEN_TRIM(line)
READ(line(2:il-1),*) ms
CPASSERT(ms <= m)
CASE ("COLUMNS")
CALL parser_get_object(parser,line)
line = ADJUSTL(line)
il = LEN_TRIM(line)
READ(line(2:il-1),*) mc
CASE DEFAULT
CPASSERT(.FALSE.)
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,line)
line = ADJUSTL(line)
il = LEN_TRIM(line)
READ(line(2:il-1),*) ms
CPASSERT(ms <= m)
CASE ("COLUMNS")
CALL parser_get_object(parser,line)
line = ADJUSTL(line)
il = LEN_TRIM(line)
READ(line(2:il-1),*) mc
CASE DEFAULT
CPASSERT(.FALSE.)
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, il, 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,line)
line = ADJUSTL(line)
il = LEN_TRIM(line)
READ(line(2:il-1),*) ms
CPASSERT(ms <= m)
CASE ("COLUMNS")
CALL parser_get_object(parser,line)
line = ADJUSTL(line)
il = LEN_TRIM(line)
READ(line(2:il-1),*) mc
CASE DEFAULT
CPASSERT(.FALSE.)
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, il, 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,line)
line = ADJUSTL(line)
il = LEN_TRIM(line)
READ(line(2:il-1),*) ms
CPASSERT(ms <= m)
CASE ("COLUMNS")
CALL parser_get_object(parser,line)
line = ADJUSTL(line)
il = LEN_TRIM(line)
READ(line(2:il-1),*) mc
CASE DEFAULT
CPASSERT(.FALSE.)
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, il, &
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,line)
line = ADJUSTL(line)
il = LEN_TRIM(line)
READ(line(2:il-1),*) ms
CPASSERT(ms <= m)
CASE ("COLUMNS")
CALL parser_get_object(parser,line)
line = ADJUSTL(line)
il = LEN_TRIM(line)
READ(line(2:il-1),*) mc
CASE ("INDEX")
CALL parser_get_object(parser,line)
line = ADJUSTL(line)
il = LEN_TRIM(line)
READ(line(2:il-1),*) i1
CPASSERT(i1 <= nbeta)
CASE ("ANGULAR_MOMENTUM")
CALL parser_get_object(parser,line)
line = ADJUSTL(line)
il = LEN_TRIM(line)
READ(line(2:il-1),*) 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
CPASSERT(.FALSE.)
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,line)
line = ADJUSTL(line)
il = LEN_TRIM(line)
READ(line(2:il-1),*) ms
CPASSERT(ms <= m)
CASE ("COLUMNS")
CALL parser_get_object(parser,line)
line = ADJUSTL(line)
il = LEN_TRIM(line)
READ(line(2:il-1),*) mc
CASE DEFAULT
CPASSERT(.FALSE.)
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_QIJ") 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, il, 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.)
SELECT CASE (string)
CASE ("<PP_VNL")
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,line)
line = ADJUSTL(line)
il = LEN_TRIM(line)
READ(line(2:il-1),*) ms
CPASSERT(ms <= m)
CASE ("COLUMNS")
CALL parser_get_object(parser,line)
line = ADJUSTL(line)
il = LEN_TRIM(line)
READ(line(2:il-1),*) mc
CASE ("L")
CALL parser_get_object(parser,line)
line = ADJUSTL(line)
il = LEN_TRIM(line)
READ(line(2:il-1),*) la
CASE DEFAULT
CPASSERT(.FALSE.)
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
CASE ("</PP_SEMILOCAL>")
EXIT
CASE DEFAULT
!
END SELECT
END DO
! Ry -> Hartree
pot%vsemi = 0.5_dp*pot%vsemi
END SUBROUTINE upf_semilocal_section
! *****************************************************************************
END MODULE atom_upf

14
src/atom_xc.F
View file

@ -8,9 +8,11 @@
!> for the atomic code
! *****************************************************************************
MODULE atom_xc
USE atom_types, ONLY: GTH_PSEUDO,&
atom_type,&
opmat_type
USE atom_types, ONLY: atom_type,&
gth_pseudo,&
opmat_type,&
upf_pseudo
! ZMP added coulomb_potential_numeric
USE atom_utils, ONLY: atom_core_density,&
atom_density,&
@ -219,7 +221,7 @@ CONTAINS
CALL timeset(routineN,handle)
nlcc=.FALSE.
IF ( atom%potential%ppot_type==GTH_PSEUDO ) THEN
IF ( atom%potential%ppot_type==gth_pseudo ) THEN
nlcc = atom%potential%gth_pot%nlcc
END IF
@ -407,8 +409,10 @@ CONTAINS
CALL timeset(routineN,handle)
nlcc=.FALSE.
IF ( atom%potential%ppot_type==GTH_PSEUDO ) THEN
IF ( atom%potential%ppot_type==gth_pseudo ) THEN
nlcc = atom%potential%gth_pot%nlcc
ELSE IF ( atom%potential%ppot_type==upf_pseudo ) THEN
CPABORT("")
END IF
IF ( ASSOCIATED(xc_section) ) THEN

4
src/input_constants.F
View file

@ -163,7 +163,9 @@ MODULE input_constants
! Pseudopotential type for Atom Code
INTEGER, PARAMETER, PUBLIC :: no_pseudo=0,&
gth_pseudo=1
gth_pseudo=1,&
upf_pseudo=2,&
ecp_pseudo=3
! Confinement type for Atom Code
INTEGER, PARAMETER, PUBLIC :: no_conf=0,&
poly_conf=1,&

44
src/input_cp2k_atom.F
View file

@ -19,8 +19,9 @@ MODULE input_cp2k_atom
do_dkh2_atom, do_dkh3_atom, do_dkh4_atom, do_dkh5_atom, do_gapw_gcs, &
do_gapw_gct, do_gapw_log, do_nonrel_atom, do_numeric, do_rhf_atom, &
do_rks_atom, do_rohf_atom, do_sczoramp_atom, do_semi_analytic, &
do_uhf_atom, do_uks_atom, do_zoramp_atom, gaussian, geometrical_gto, &
gth_pseudo, no_conf, no_pseudo, numerical, poly_conf, slater
do_uhf_atom, do_uks_atom, do_zoramp_atom, ecp_pseudo, gaussian, &
geometrical_gto, gth_pseudo, no_conf, no_pseudo, numerical, poly_conf, &
slater, upf_pseudo
USE input_cp2k_xc, ONLY: create_xc_section
USE input_keyword_types, ONLY: keyword_create,&
keyword_release,&
@ -818,13 +819,17 @@ CONTAINS
CALL keyword_create(keyword, name="PSEUDO_TYPE",&
description="Pseudopotential type",&
usage="PSEUDO_TYPE (NONE|GTH)",&
usage="PSEUDO_TYPE (NONE|GTH|UPF|ECP)",&
default_i_val=no_pseudo,&
enum_c_vals=(/"NONE ",&
"GTH "/),&
enum_i_vals= (/ no_pseudo, gth_pseudo /),&
"GTH ",&
"UPF ",&
"ECP "/),&
enum_i_vals= (/ no_pseudo, gth_pseudo, upf_pseudo, ecp_pseudo /),&
enum_desc=s2a("Do not use pseudopotentials",&
"Use Goedecker-Teter-Hutter pseudopotentials"))
"Use Goedecker-Teter-Hutter pseudopotentials",&
"Use UPF norm-conserving pseudopotentials",&
"Use ECP semi-local pseudopotentials"))
CALL section_add_keyword(section,keyword)
CALL keyword_release(keyword)
@ -845,6 +850,9 @@ CONTAINS
NULLIFY(subsection)
CALL create_gthpotential_section(subsection)
CALL section_add_subsection(section, subsection)
NULLIFY(subsection)
CALL create_ecp_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
END SUBROUTINE create_potential_section
@ -873,6 +881,30 @@ CONTAINS
CALL keyword_release(keyword)
END SUBROUTINE create_gthpotential_section
! *****************************************************************************
!> \brief Creates the &ECP section
!> \param section the section to create
!> \author jgh
! *****************************************************************************
SUBROUTINE create_ecp_section(section)
TYPE(section_type), POINTER :: section
CHARACTER(len=*), PARAMETER :: routineN = 'create_ecp_section', &
routineP = moduleN//':'//routineN
TYPE(keyword_type), POINTER :: keyword
CALL section_create(section,name="ECP",&
description="Section used to specify ECP's.",&
n_keywords=1, n_subsections=0, repeats=.FALSE.)
NULLIFY(keyword)
CALL keyword_create(keyword, name="_DEFAULT_KEYWORD_",&
description="Effective Core Potentials definition",&
repeats=.TRUE.,type_of_var=lchar_t)
CALL section_add_keyword(section,keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_ecp_section
! *****************************************************************************
!> \brief Creates the &BASIS section
!> \param section the section to create

1961
tests/ATOM/regtest-pseudo/C.blyp-hgh.UPF Normal file
View file

File diff suppressed because it is too large Load diff

1728
tests/ATOM/regtest-pseudo/C.pbe-mt_fhi.UPF Normal file
View file

File diff suppressed because it is too large Load diff

4
tests/ATOM/regtest-pseudo/TEST_FILES
View file

@ -7,4 +7,8 @@ C_nlcc_1.inp 35 1.e-12
C_nlcc_2.inp 35 1.e-12 -6.886838336582
C_nlcc_3.inp 61 4.e-03 0.0163108099
C_nlcc_4.inp 61 2.e-05 0.1345846267
upf1.inp 35 1.e-12 -5.352864657647
upf2.inp 35 1.e-12 -7.123642611762
ecp1.inp 35 1.e-12 -5.362932801634
ecp2.inp 35 1.e-12 -5.362932801634
#EOF

46
tests/ATOM/regtest-pseudo/ecp1.inp Normal file
View file

@ -0,0 +1,46 @@
&GLOBAL
PROGRAM_NAME ATOM
&END GLOBAL
&ATOM
ELEMENT C
RUN_TYPE ENERGY
ELECTRON_CONFIGURATION CORE 2s2 2p2
CORE [He]
MAX_ANGULAR_MOMENTUM 1
&METHOD
METHOD_TYPE KOHN-SHAM
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END METHOD
&OPTIMIZATION
MAX_ITER 100
EPS_SCF 1.e-6
&END
&PRINT
&POTENTIAL
&END POTENTIAL
&END PRINT
&POTENTIAL
PSEUDO_TYPE ECP
&ECP
C nelec 2
C ul
2 1.000000000 0.000000000
C S
2 6.401052000 33.121638000
C P
2 7.307747000 -1.986257000
C D
2 5.961796000 -9.454318000
&END ECP
&END POTENTIAL
&END ATOM

37
tests/ATOM/regtest-pseudo/ecp2.inp Normal file
View file

@ -0,0 +1,37 @@
&GLOBAL
PROGRAM_NAME ATOM
&END GLOBAL
&ATOM
ELEMENT C
RUN_TYPE ENERGY
ELECTRON_CONFIGURATION CORE 2s2 2p2
CORE [He]
MAX_ANGULAR_MOMENTUM 1
&METHOD
METHOD_TYPE KOHN-SHAM
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END METHOD
&OPTIMIZATION
MAX_ITER 100
EPS_SCF 1.e-6
&END
&PRINT
&POTENTIAL
&END POTENTIAL
&END PRINT
&POTENTIAL
PSEUDO_TYPE ECP
POTENTIAL_NAME Stuttgart_RLC_ECP
POTENTIAL_FILE_NAME ECP_POTENTIALS
&END POTENTIAL
&END ATOM

32
tests/ATOM/regtest-pseudo/upf1.inp Normal file
View file

@ -0,0 +1,32 @@
&GLOBAL
PROGRAM_NAME ATOM
&END GLOBAL
&ATOM
ELEMENT C
RUN_TYPE ENERGY
ELECTRON_CONFIGURATION CORE 2s2 2p2
CORE [He]
MAX_ANGULAR_MOMENTUM 1
&METHOD
METHOD_TYPE KOHN-SHAM
&XC
&XC_FUNCTIONAL BLYP
&END XC_FUNCTIONAL
&END XC
&END METHOD
&OPTIMIZATION
MAX_ITER 100
EPS_SCF 1.e-6
&END
&POTENTIAL
PSEUDO_TYPE UPF
POTENTIAL_FILE_NAME C.blyp-hgh.UPF
&END POTENTIAL
&END ATOM

32
tests/ATOM/regtest-pseudo/upf2.inp Normal file
View file

@ -0,0 +1,32 @@
&GLOBAL
PROGRAM_NAME ATOM
&END GLOBAL
&ATOM
ELEMENT C
RUN_TYPE ENERGY
ELECTRON_CONFIGURATION CORE 2s2 2p2
CORE [He]
MAX_ANGULAR_MOMENTUM 1
&METHOD
METHOD_TYPE KOHN-SHAM
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END METHOD
&OPTIMIZATION
MAX_ITER 100
EPS_SCF 1.e-6
&END
&POTENTIAL
PSEUDO_TYPE UPF
POTENTIAL_FILE_NAME C.pbe-mt_fhi.UPF
&END POTENTIAL
&END ATOM