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Improving docs for EAM file format (full description of the file format),

Browse source 
allowing a different number of points than the hardcoded 5000 for EAM potentials:
this means that the old CU.pot may break old cp2k version. Please use an updated
one! Most important: using the parser to parse the EAM pot file


svn-origin-rev: 7669
This commit is contained in:
Teodoro Laino 2008-10-07 14:38:26 +00:00
parent 8c4b4f8174
commit 9837babafe
8 changed files with 144 additions and 173 deletions
Download patch file Download diff file Expand all files Collapse all files

181
src/force_fields_input.F
View file

@ -23,7 +23,6 @@ MODULE force_fields_input
Yamada2000,&
cite_reference
USE convert_units, ONLY: convert_to_cp2k_units
USE cp_files, ONLY: open_file
USE cp_output_handling, ONLY: cp_print_key_finished_output,&
cp_print_key_unit_nr
USE cp_para_types, ONLY: cp_para_env_type
@ -51,7 +50,6 @@ MODULE force_fields_input
USE kinds, ONLY: default_string_length,&
dp
USE memory_utilities, ONLY: reallocate
USE message_passing, ONLY: mp_bcast
USE pair_potential_types, ONLY: &
b4_type, bm_type, do_potential_single_allocation, ea_type, &
eam_pot_type, ft_pot_type, ft_type, gp_type, gw_type, ip_type, &
@ -1360,8 +1358,6 @@ CPSourceFileRef,&
CALL parser_get_next_line(parser,1,error=error)
CALL parser_get_object(parser,ntype,error=error)
CALL reallocate(namearray,1,ntype)
!ALLOCATE(namearray(ntype),stat=stat)
!CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
DO itype=1,ntype
CALL parser_get_next_line(parser,1,error=error)
CALL parser_get_object(parser,namearray(itype),lower_to_upper=.TRUE.,error=error)
@ -1981,148 +1977,65 @@ CPSourceFileRef,&
CHARACTER(len=*), PARAMETER :: routineN = 'read_eam_data', &
routineP = moduleN//':'//routineN
CHARACTER(len=default_string_length) :: title3
INTEGER :: handle, i, iw, ntyp, stat, &
unit_number
INTEGER :: handle, i, iw
LOGICAL :: failure
REAL(KIND=dp) :: acutal, drar, drhoar, rlatt, &
rmass
REAL(KINd=dp), DIMENSION(:), POINTER :: frho, frhop, phi, phip, rho, &
rhop, rhoval, rval
TYPE(cp_logger_type), POINTER :: logger
TYPE(cp_parser_type), POINTER :: parser
CALL timeset(routineN,'I','',handle)
failure = .FALSE.
NULLIFY(parser, logger)
logger => cp_error_get_logger(error)
iw = cp_print_key_unit_nr(logger,mm_section,"PRINT%FF_INFO",&
extension=".mmLog",error=error)
NULLIFY ( rval, rhoval, phi, phip, frho, frhop, rho, rhop )
IF (.NOT.failure) THEN
IF ( para_env%ionode ) THEN
ALLOCATE ( rho ( 5000 ), STAT = stat )
CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
rho=0.0_dp
ALLOCATE ( rhop ( 5000 ), STAT = stat )
CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
rhop=0.0_dp
ALLOCATE ( rval ( 5000 ), STAT = stat )
CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
rval=0.0_dp
ALLOCATE ( rhoval ( 5000 ), STAT = stat )
CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
rhoval=0.0_dp
ALLOCATE ( phi ( 5000 ), STAT = stat )
CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
phi=0.0_dp
ALLOCATE ( phip ( 5000 ), STAT = stat )
CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
phip=0.0_dp
ALLOCATE ( frho ( 5000 ), STAT = stat )
CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
frho=0.0_dp
ALLOCATE ( frhop ( 5000 ), STAT = stat )
CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
frhop=0.0_dp
IF (iw>0) WRITE ( iw, * ) "Reading EAM data from: ",TRIM(eam%eam_file_name)
CALL parser_create(parser,TRIM(eam%eam_file_name),para_env=para_env,error=error)
CALL open_file(file_name=TRIM(eam % eam_file_name),&
file_form="FORMATTED",&
file_position="REWIND",&
file_status="OLD",&
unit_number=unit_number)
READ ( unit_number, '(A72)' ) title3
IF (iw>0) THEN
WRITE ( iw, * ) "Reading EAM data from: ",TRIM(eam % eam_file_name)
WRITE ( iw, * ) "Title: ",title3
END IF
READ ( unit_number, * ) ntyp,rmass,rlatt
CALL parser_get_next_line(parser,1,error=error)
IF (iw>0) WRITE(iw,*) "Title: ",parser%input_line
READ ( unit_number, * ) drar, drhoar, acutal
CALL convert_to_cp2k_units ( "ANGSTROM", length = drar )
CALL convert_to_cp2k_units ( "ANGSTROM", length = acutal )
CALL parser_get_next_line(parser,2,error=error)
READ(parser%input_line,*) eam%drar, eam%drhoar, eam%acutal, eam%npoints
CALL convert_to_cp2k_units ("ANGSTROM",length=eam%drar )
CALL convert_to_cp2k_units ("ANGSTROM",length=eam%acutal )
! Relocating arrays with the right size
CALL reallocate(eam%rho, 1, eam%npoints)
CALL reallocate(eam%rhop, 1, eam%npoints)
CALL reallocate(eam%rval, 1, eam%npoints)
CALL reallocate(eam%rhoval, 1, eam%npoints)
CALL reallocate(eam%phi, 1, eam%npoints)
CALL reallocate(eam%phip, 1, eam%npoints)
CALL reallocate(eam%frho, 1, eam%npoints)
CALL reallocate(eam%frhop, 1, eam%npoints)
! Reading density and derivative of density (with respect to r)
DO i = 1,eam%npoints
CALL parser_get_next_line(parser,1,error=error)
READ (parser%input_line,*) eam%rho(i), eam%rhop(i)
CALL convert_to_cp2k_units ("ANGSTROM",length=eam%rhop(i), l_power=-1 )
eam%rval(i) = REAL(i-1,KIND=dp)*eam%drar
eam%rhoval(i) = REAL(i-1,KIND=dp)*eam%drhoar
END DO
! Reading pair potential PHI and its derivative (with respect to r)
DO i = 1,eam%npoints
CALL parser_get_next_line(parser,1,error=error)
READ (parser%input_line,*) eam%phi(i), eam%phip(i)
CALL convert_to_cp2k_units ("EV",energy=eam%phi(i))
CALL convert_to_cp2k_units ("EV",energy=eam%phip(i))
CALL convert_to_cp2k_units ("ANGSTROM",length=eam%phip(i),l_power=-1)
END DO
! Reading embedded function and its derivative (with respect to density)
DO i = 1,eam%npoints
CALL parser_get_next_line(parser,1,error=error)
READ (parser%input_line,*) eam%frho(i), eam%frhop(i)
CALL convert_to_cp2k_units ("EV",energy=eam%frho(i))
CALL convert_to_cp2k_units ("EV",energy=eam%frhop(i))
END DO
DO i = 1,5000
READ ( unit_number, * ) rho(i), rhop(i)
CALL convert_to_cp2k_units ( "ANGSTROM", length = rhop ( i ), l_power = -1 )
rval(i) = REAL ( i-1 ) * drar
rhoval(i) = REAL ( i-1 )* drhoar
END DO
!
DO i = 1,5000
READ ( unit_number, * ) phi(i), phip(i)
CALL convert_to_cp2k_units ( "EV", energy = phi ( i ) )
CALL convert_to_cp2k_units ( "EV", energy = phip ( i ) )
CALL convert_to_cp2k_units ( "ANGSTROM", length = phip ( i ), l_power = -1 )
END DO
!
DO i = 1,5000
READ ( unit_number, * ) frho(i), frhop(i)
CALL convert_to_cp2k_units ( "EV", energy = frho ( i ) )
CALL convert_to_cp2k_units ( "EV", energy = frhop ( i ) )
END DO
!
IF (iw>0) WRITE ( iw, * ) 'Finished EAM data'
CLOSE ( unit_number )
ENDIF
CALL mp_bcast ( drar, para_env%source, para_env % group )
CALL mp_bcast ( drhoar, para_env % source, para_env % group )
CALL mp_bcast ( acutal, para_env % source, para_env % group )
eam % drar = drar
eam % drhoar = drhoar
eam % acutal = acutal
CALL reallocate ( rho, 1, 5000 )
CALL mp_bcast ( rho, para_env%source, para_env%group )
CALL reallocate ( rhop, 1, 5000 )
CALL mp_bcast ( rhop, para_env%source, para_env%group )
CALL reallocate ( rval, 1, 5000 )
CALL mp_bcast ( rval, para_env%source, para_env%group )
CALL reallocate ( rhoval, 1, 5000 )
CALL mp_bcast ( rhoval, para_env%source, para_env%group )
CALL reallocate ( phi, 1, 5000 )
CALL mp_bcast ( phi, para_env%source, para_env%group )
CALL reallocate ( phip, 1, 5000 )
CALL mp_bcast ( phip, para_env%source, para_env%group )
CALL reallocate ( frho, 1, 5000 )
CALL mp_bcast ( frho, para_env%source, para_env%group )
CALL reallocate ( frhop, 1, 5000 )
CALL mp_bcast ( frhop, para_env%source, para_env%group )
eam % rho = rho
eam % rhop = rhop
eam % rval = rval
eam % rhoval = rhoval
eam % phi = phi
eam % phip = phip
eam % frho = frho
eam % frhop = frhop
DEALLOCATE ( rho, STAT = stat )
CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
DEALLOCATE ( rhop, STAT = stat )
CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
DEALLOCATE ( rval, STAT = stat )
CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
DEALLOCATE ( rhoval, STAT = stat )
CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
DEALLOCATE ( phi, STAT = stat )
CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
DEALLOCATE ( phip, STAT = stat )
CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
DEALLOCATE ( frho, STAT = stat )
CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
DEALLOCATE ( frhop, STAT = stat )
CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
END IF
CALL cp_print_key_finished_output(iw,logger,mm_section,&
"PRINT%FF_INFO",error=error)
IF (iw>0) WRITE(iw,*)"Finished EAM data"
CALL parser_release(parser,error=error)
END IF
CALL cp_print_key_finished_output(iw,logger,mm_section,"PRINT%FF_INFO",error=error)
CALL timestop(0.0_dp,handle)
END SUBROUTINE read_eam_data

11
src/input_cp2k_mm.F
View file

@ -1196,7 +1196,16 @@ CONTAINS
CALL keyword_create(keyword, name="PARM_FILE_NAME",&
variants=(/"PARMFILE"/),&
description="Specifies the filename that contains the parameters of the EAM FF.",&
description="Specifies the filename that contains the tabulated EAM potential. "//&
"File structure: the first line of the potential file contains a title. "//&
"The second line contains: atomic number, mass and lattice constant. "//&
"These information are parsed but not used in CP2K. The third line contains: "//&
"dr: increment of r for the tabulated values of density and phi (assuming r starts in 0) [angstrom]; "//&
"drho: increment of density for the tabulated values of the embedding function (assuming rho starts "//&
"in 0) [au_c]; cutoff: cutoff of the EAM potential; npoints: number of points in tabulated. Follow "//&
"in order npoints lines for rho [au_c] and its derivative [au_c*angstrom^-1]; npoints lines for "//&
"PHI [ev] and its derivative [ev*angstrom^-1] and npoint lines for the embedded function [ev] "//&
"and its derivative [ev*au_c^-1].",&
usage="PARM_FILE_NAME {FILENAME}",default_lc_val=" ",error=error)
CALL section_add_keyword(section,keyword,error=error)
CALL keyword_release(keyword,error=error)

8
src/manybody_eam.F
View file

@ -149,8 +149,8 @@ CONTAINS
rab = SQRT ( rab2 )
index = INT ( rab / eam % drar ) + 1
IF ( index > 5000 ) THEN
index = 5000
IF ( index > eam%npoints) THEN
index = eam%npoints
ELSEIF ( index < 1 ) THEN
index = 1
ENDIF
@ -186,8 +186,8 @@ CONTAINS
rab = SQRT ( rab2 )
index = INT ( rab / eam % drar ) + 1
IF ( index > 5000 ) THEN
index = 5000
IF ( index > eam%npoints ) THEN
index = eam%npoints
ELSEIF ( index < 1 ) THEN
index = 1
ENDIF

2
src/manybody_potential.F
View file

@ -118,7 +118,7 @@ CONTAINS
DO iparticle_local=1,nparticle_local
iparticle = local_particles%list(ikind)%array(iparticle_local)
index = INT ( particle_set(iparticle)%rho / eam%drhoar) + 1
IF ( index > 4999 ) index = 5000
IF ( index > eam%npoints-1 ) index = eam%npoints
qr = particle_set(iparticle)%rho - eam%rhoval(index)
embed = eam%frho(index) + qr*eam%frhop(index)

3
src/pair_potential.F
View file

@ -722,7 +722,7 @@ CPSourceFileRef,&
CASE (gw_type)
nvar = 5 + nvar
CASE (ea_type)
nvar = 3 + nvar
nvar = 4 + nvar
CASE (ft_type)
nvar = 4 + nvar
CASE (ip_type)
@ -793,6 +793,7 @@ CPSourceFileRef,&
pot_par(nk,1) = potparm%pot(i,j)%pot%set(1)%eam%drar
pot_par(nk,2) = potparm%pot(i,j)%pot%set(1)%eam%drhoar
pot_par(nk,3) = potparm%pot(i,j)%pot%set(1)%eam%acutal
pot_par(nk,4) = potparm%pot(i,j)%pot%set(1)%eam%npoints
CASE (ft_type)
pot_par(nk,1) = potparm%pot(i,j)%pot%set(1)%ft%A
pot_par(nk,2) = potparm%pot(i,j)%pot%set(1)%ft%B

98
src/pair_potential_types.F
View file

@ -15,6 +15,7 @@ MODULE pair_potential_types
USE kinds, ONLY: default_path_length,&
default_string_length,&
dp
USE memory_utilities, ONLY: reallocate
USE splines_types, ONLY: spline_data_p_copy,&
spline_data_p_release,&
spline_data_p_type,&
@ -140,10 +141,11 @@ MODULE pair_potential_types
! *****************************************************************************
TYPE eam_pot_type
CHARACTER ( len = default_path_length ) :: eam_file_name
REAL ( KIND = dp ) :: drar, drhoar, acutal
REAL ( KIND = dp ), DIMENSION ( 5000 ) :: rho, phi, frho, rhoval, rval
REAL ( KIND = dp ), DIMENSION ( 5000 ) :: rhop, phip, frhop
CHARACTER (LEN=default_path_length) :: eam_file_name
INTEGER :: npoints
REAL (KIND=dp) :: drar, drhoar, acutal
REAL (KIND=dp),POINTER, DIMENSION(:) :: rho, phi, frho, rhoval, rval
REAL (KIND=dp),POINTER, DIMENSION(:) :: rhop, phip, frhop
END TYPE eam_pot_type
! *****************************************************************************
@ -301,17 +303,20 @@ CONTAINS
(pot1%set(i)%goodwin%d ==pot2%set(i)%goodwin%d ).AND.&
(pot1%set(i)%goodwin%dc ==pot2%set(i)%goodwin%dc )) mycompare=.TRUE.
CASE (ea_type)
IF ((pot1%set(i)%eam%drar ==pot2%set(i)%eam%drar ).AND.&
(pot1%set(i)%eam%drhoar==pot2%set(i)%eam%drhoar).AND.&
(pot1%set(i)%eam%acutal==pot2%set(i)%eam%acutal).AND.&
(SUM(ABS(pot1%set(i)%eam%rho -pot2%set(i)%eam%rho ))==0.0_dp).AND.&
(SUM(ABS(pot1%set(i)%eam%phi -pot2%set(i)%eam%phi ))==0.0_dp).AND.&
(SUM(ABS(pot1%set(i)%eam%frho -pot2%set(i)%eam%frho ))==0.0_dp).AND.&
(SUM(ABS(pot1%set(i)%eam%rhoval-pot2%set(i)%eam%rhoval))==0.0_dp).AND.&
(SUM(ABS(pot1%set(i)%eam%rval -pot2%set(i)%eam%rval ))==0.0_dp).AND.&
(SUM(ABS(pot1%set(i)%eam%rhop -pot2%set(i)%eam%rhop ))==0.0_dp).AND.&
(SUM(ABS(pot1%set(i)%eam%phip -pot2%set(i)%eam%phip ))==0.0_dp).AND.&
(SUM(ABS(pot1%set(i)%eam%frhop -pot2%set(i)%eam%frhop ))==0.0_dp)) mycompare=.TRUE.
! Compare only if EAM have the same number of points
IF (pot1%set(i)%eam%npoints==pot2%set(i)%eam%npoints) THEN
IF ((pot1%set(i)%eam%drar ==pot2%set(i)%eam%drar ).AND.&
(pot1%set(i)%eam%drhoar ==pot2%set(i)%eam%drhoar).AND.&
(pot1%set(i)%eam%acutal ==pot2%set(i)%eam%acutal).AND.&
(SUM(ABS(pot1%set(i)%eam%rho -pot2%set(i)%eam%rho ))==0.0_dp).AND.&
(SUM(ABS(pot1%set(i)%eam%phi -pot2%set(i)%eam%phi ))==0.0_dp).AND.&
(SUM(ABS(pot1%set(i)%eam%frho -pot2%set(i)%eam%frho ))==0.0_dp).AND.&
(SUM(ABS(pot1%set(i)%eam%rhoval-pot2%set(i)%eam%rhoval))==0.0_dp).AND.&
(SUM(ABS(pot1%set(i)%eam%rval -pot2%set(i)%eam%rval ))==0.0_dp).AND.&
(SUM(ABS(pot1%set(i)%eam%rhop -pot2%set(i)%eam%rhop ))==0.0_dp).AND.&
(SUM(ABS(pot1%set(i)%eam%phip -pot2%set(i)%eam%phip ))==0.0_dp).AND.&
(SUM(ABS(pot1%set(i)%eam%frhop -pot2%set(i)%eam%frhop ))==0.0_dp)) mycompare=.TRUE.
END IF
CASE (ft_type)
IF ((pot1%set(i)%ft%A==pot2%set(i)%ft%A).AND.&
(pot1%set(i)%ft%B==pot2%set(i)%ft%B).AND.&
@ -1520,6 +1525,8 @@ CONTAINS
CPPostcondition(.NOT.ASSOCIATED(eam),cp_failure_level,routineP,error,failure)
ALLOCATE(eam, stat=stat)
CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
NULLIFY(eam%rho, eam%phi, eam%frho, eam%rhoval, eam%rval,&
eam%rhop, eam%phip, eam%frhop)
CALL pair_potential_eam_clean(eam, error=error)
END IF
END SUBROUTINE pair_potential_eam_create
@ -1546,6 +1553,16 @@ CONTAINS
eam_dest%drar = eam_source%drar
eam_dest%drhoar = eam_source%drhoar
eam_dest%acutal = eam_source%acutal
eam_dest%npoints = eam_source%npoints
! Allocate arrays with the proper size
CALL reallocate(eam_dest%rho, 1, eam_dest%npoints)
CALL reallocate(eam_dest%rhop, 1, eam_dest%npoints)
CALL reallocate(eam_dest%phi, 1, eam_dest%npoints)
CALL reallocate(eam_dest%phip, 1, eam_dest%npoints)
CALL reallocate(eam_dest%frho, 1, eam_dest%npoints)
CALL reallocate(eam_dest%frhop, 1, eam_dest%npoints)
CALL reallocate(eam_dest%rval, 1, eam_dest%npoints)
CALL reallocate(eam_dest%rhoval,1, eam_dest%npoints)
eam_dest%rho = eam_source%rho
eam_dest%phi = eam_source%phi
eam_dest%frho = eam_source%frho
@ -1577,15 +1594,15 @@ CONTAINS
eam%drar = 0.0_dp
eam%drhoar = 0.0_dp
eam%acutal = 0.0_dp
! Arrays
eam%rho = 0.0_dp
eam%phi = 0.0_dp
eam%frho = 0.0_dp
eam%rhoval = 0.0_dp
eam%rval = 0.0_dp
eam%rhop = 0.0_dp
eam%phip = 0.0_dp
eam%frhop = 0.0_dp
eam%npoints = 0
CALL reallocate(eam%rho, 1, eam%npoints)
CALL reallocate(eam%rhop, 1, eam%npoints)
CALL reallocate(eam%phi, 1, eam%npoints)
CALL reallocate(eam%phip, 1, eam%npoints)
CALL reallocate(eam%frho, 1, eam%npoints)
CALL reallocate(eam%frhop, 1, eam%npoints)
CALL reallocate(eam%rval, 1, eam%npoints)
CALL reallocate(eam%rhoval,1, eam%npoints)
END IF
END SUBROUTINE pair_potential_eam_clean
@ -1606,10 +1623,41 @@ CONTAINS
failure = .FALSE.
IF (.NOT.failure) THEN
IF (ASSOCIATED(eam)) THEN
IF (ASSOCIATED(eam%rho)) THEN
DEALLOCATE(eam%rho, stat=stat)
CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
END IF
IF (ASSOCIATED(eam%rhop)) THEN
DEALLOCATE(eam%rhop, stat=stat)
CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
END IF
IF (ASSOCIATED(eam%phi)) THEN
DEALLOCATE(eam%phi, stat=stat)
CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
END IF
IF (ASSOCIATED(eam%phip)) THEN
DEALLOCATE(eam%phip, stat=stat)
CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
END IF
IF (ASSOCIATED(eam%frho)) THEN
DEALLOCATE(eam%frho, stat=stat)
CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
END IF
IF (ASSOCIATED(eam%frhop)) THEN
DEALLOCATE(eam%frhop, stat=stat)
CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
END IF
IF (ASSOCIATED(eam%rval)) THEN
DEALLOCATE(eam%rval, stat=stat)
CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
END IF
IF (ASSOCIATED(eam%rhoval)) THEN
DEALLOCATE(eam%rhoval, stat=stat)
CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
END IF
DEALLOCATE(eam, stat=stat)
CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
END IF
NULLIFY(eam)
END IF
END SUBROUTINE pair_potential_eam_release

12
src/pair_potential_util.F
View file

@ -89,15 +89,15 @@ CONTAINS
ELSE IF (pot%type(j)==ft_type) THEN
lvalue = pot%set(j)%ft%a*EXP(-pot%set(j)%ft%b*r) - pot%set(j)%ft%c/r**6 - pot%set(j)%ft%d/r**8
ELSE IF (pot%type(j)==ea_type) THEN
index = INT ( r / pot % set(j) % eam % drar ) + 1
IF ( index > 5000 ) THEN
index = 5000
index = INT ( r / pot%set(j)%eam%drar ) + 1
IF ( index > pot%set(j)%eam%npoints ) THEN
index = pot%set(j)%eam%npoints
ELSEIF ( index < 1 ) THEN
index = 1
ENDIF
qq = r - pot % set(j) % eam % rval (index)
pp = pot % set(j) % eam % phi ( index ) + &
qq * pot % set(j) % eam % phip ( index )
qq = r - pot%set(j)%eam%rval(index)
pp = pot%set(j)%eam%phi(index) + &
qq * pot%set(j)%eam%phip(index)
lvalue = pp
ELSE IF (pot%type(j)==b4_type) THEN
IF(r<=pot%set(j)%buck4r%r1) THEN

2
tests/Fist/EAM_LIB/CU.pot
View file

@ -1,6 +1,6 @@
cu functions (universal l10)
29 63.550 3.6030
0.9981995681300759E-03 0.5001000317861326E-04 0.4949999809265137E+01
0.9981995681300759E-03 0.5001000317861326E-04 0.4949999809265137E+01 5000
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
1.3944658203125000e+03 1.4491192500000000e+06 1.3944658203125000e+03 1.4491192500000000e+06
2.8930205078125000e+03 1.5347635000000000e+06 2.8930205078125000e+03 1.5347635000000000e+06