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DFTB: Option to define Lmax from input (Kind section)

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DFTB: Resort to spline potential if Polynomial is not meaningful


svn-origin-rev: 16443
This commit is contained in:
Jürg Hutter 2015-12-16 15:00:09 +00:00
parent 6c056e8cf2
commit cbaabe39a4
6 changed files with 101 additions and 24 deletions
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6
src/input_cp2k_subsys.F
View file

@ -1199,6 +1199,12 @@ CONTAINS
CALL section_add_keyword(section,keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="LMAX_DFTB",&
description="The maximum l-quantum number of the DFTB basis for this kind.",&
usage="LMAX_DFTB 1", default_i_val=-1)
CALL section_add_keyword(section,keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="MAO",&
description="The number of MAOs (Modified Atomic Orbitals) for this kind.",&
usage="MAO 4", default_i_val=-1)

1
src/qs_dftb_matrices.F
View file

@ -312,7 +312,6 @@ CONTAINS
CALL get_dftb_atom_param(dftb_kind_a,&
defined=defined,lmax=lmaxi,skself=skself,&
eta=eta_a,natorb=natorb_a)
IF (.NOT.defined .OR. natorb_a < 1) CYCLE
CALL get_qs_kind(qs_kind_set(jkind), dftb_parameter=dftb_kind_b)
CALL get_dftb_atom_param(dftb_kind_b,&

58
src/qs_dftb_parameters.F
View file

@ -261,6 +261,9 @@ CONTAINS
IF ( ABS(uwork(k)) >= 1.e-12_dp ) n_urpoly = k
END DO
END IF
! Polynomials of length 1 are not allowed, it seems we should use spline after all
! This is creative guessing!
IF ( n_urpoly < 2 ) n_urpoly = 0
END IF
CALL mp_bcast(n_urpoly,para_env%source,para_env%group)
@ -299,27 +302,37 @@ CONTAINS
! In the DFTB-Slako convention they are on orbital 10 (s-s-sigma),
! 7 (p-p-sigma) and 3 (d-d-sigma).
!
lmax=0
DO l=0,3
SELECT CASE (l)
CASE DEFAULT
CPABORT("")
CASE (0)
lp = 10
CASE (1)
lp = 7
CASE (2)
lp = 3
CASE (3)
lp = 3 ! this is wrong but we don't allow f anyway
END SELECT
! Technical note: In some slako files dummies are included in the
! first matrix elements, so remove them.
IF ( (ABS(skself(l)) > 0._dp) .OR. &
(SUM(ABS(fmat(ngrd/10:ngrd,lp))) > 0._dp) ) lmax=l
END DO
! l=2 (d) is maximum
lmax = MIN ( 2, lmax )
! We also allow lmax to be set in the input (in KIND)
!
CALL get_qs_kind(qs_kind_set(ikind),lmax_dftb=lmax)
IF ( lmax < 0 ) THEN
lmax=0
DO l=0,3
SELECT CASE (l)
CASE DEFAULT
CPABORT("")
CASE (0)
lp = 10
CASE (1)
lp = 7
CASE (2)
lp = 3
CASE (3)
lp = 3 ! this is wrong but we don't allow f anyway
END SELECT
! Technical note: In some slako files dummies are included in the
! first matrix elements, so remove them.
IF ( (ABS(skself(l)) > 0._dp) .OR. &
(SUM(ABS(fmat(ngrd/10:ngrd,lp))) > 0._dp) ) lmax=l
END DO
! l=2 (d) is maximum
lmax = MIN(2,lmax)
END IF
IF ( lmax > 2 ) THEN
CALL cp_abort(__LOCATION__,"Maximum L allowed is d. "//&
"Use KIND/LMAX_DFTB to set smaller values if needed.")
END IF
!
CALL set_dftb_atom_param(dftb_parameter=dftb_atom_a,&
lmax=lmax, natorb=(lmax+1)**2)
@ -461,6 +474,9 @@ CONTAINS
IF ( ABS(uwork(k)) >= 1.e-12_dp ) n_urpoly = k
END DO
END IF
! Polynomials of length 1 are not allowed, it seems we should use spline after all
! This is creative guessing!
IF ( n_urpoly < 2 ) n_urpoly = 0
END IF
CALL mp_bcast(n_urpoly,para_env%source,para_env%group)

10
src/qs_kind_types.F
View file

@ -138,6 +138,7 @@ MODULE qs_kind_types
LOGICAL :: paw_atom = .FALSE. ! needs atomic rho1
LOGICAL :: gpw_type_forced = .FALSE. ! gpw atom even if with hard exponents
LOGICAL :: ghost = .FALSE.
INTEGER :: lmax_dftb = -1
REAL(KIND = dp) :: dudq_dftb3 = 0.0_dp
INTEGER, DIMENSION(:,:), POINTER :: addel => Null()
INTEGER, DIMENSION(:,:), POINTER :: laddel => Null()
@ -299,6 +300,7 @@ CONTAINS
!> \param zeff ...
!> \param elec_conf ...
!> \param mao ...
!> \param lmax_dftb ...
!> \param alpha_core_charge ...
!> \param ccore_charge ...
!> \param core_charge ...
@ -349,7 +351,7 @@ CONTAINS
basis_set, basis_type, ncgf, nsgf, &
all_potential, tnadd_potential, gth_potential, &
se_parameter, dftb_parameter, scptb_parameter, &
dftb3_param, zeff, elec_conf, mao,&
dftb3_param, zeff, elec_conf, mao, lmax_dftb, &
alpha_core_charge, ccore_charge, core_charge, core_charge_radius,&
soft_basis_set, hard_basis_set, paw_proj_set, softb, &
paw_atom, hard_radius, hard0_radius, max_rad_local, &
@ -380,7 +382,7 @@ CONTAINS
POINTER :: scptb_parameter
REAL(KIND=dp), INTENT(OUT), OPTIONAL :: dftb3_param, zeff
INTEGER, DIMENSION(:), OPTIONAL, POINTER :: elec_conf
INTEGER, INTENT(OUT), OPTIONAL :: mao
INTEGER, INTENT(OUT), OPTIONAL :: mao, lmax_dftb
REAL(KIND=dp), INTENT(OUT), OPTIONAL :: alpha_core_charge, &
ccore_charge, core_charge, &
core_charge_radius
@ -657,6 +659,8 @@ CONTAINS
IF (PRESENT(mao)) mao = qs_kind%mao
IF (PRESENT(lmax_dftb)) lmax_dftb = qs_kind%lmax_dftb
IF (PRESENT(pao_basis_size)) pao_basis_size = qs_kind%pao_basis_size
IF (PRESENT(pao_potential_maxl)) pao_potential_maxl = qs_kind%pao_potential_maxl
IF (PRESENT(pao_potential_neighbors)) pao_potential_neighbors = qs_kind%pao_potential_neighbors
@ -1414,6 +1418,8 @@ CONTAINS
! DFTB3 param
CALL section_vals_val_get(kind_section,i_rep_section=k_rep,&
keyword_name="DFTB3_PARAM",r_val=qs_kind%dudq_dftb3)
CALL section_vals_val_get(kind_section,i_rep_section=k_rep,&
keyword_name="LMAX_DFTB",i_val=qs_kind%lmax_dftb)
! MAOS
CALL section_vals_val_get(kind_section,i_rep_section=k_rep,&

1
tests/DFTB/regtest-nonscc/TEST_FILES
View file

@ -23,6 +23,7 @@ h2o-32_atprop.inp 1 6e-13 -131.08636569540289
#
co2_1.inp 1 1.0E-14 -8.55586246566686
co2_2.inp 1 1.0E-14 -8.55586246566686
co2_3.inp 1 1.0E-14 -8.55586246566686
#
si_kp1.inp 1 1.0E-13 -10.063582034753917
si_kp2.inp 0

49
tests/DFTB/regtest-nonscc/co2_3.inp Normal file
View file

@ -0,0 +1,49 @@
#CPQA INCLUDE DFTB/nonscc/nonscc_parameter
#CPQA INCLUDE uff_table
#CPQA INCLUDE DFTB/nonscc/hh
&FORCE_EVAL
&DFT
&QS
METHOD DFTB
&DFTB
SELF_CONSISTENT F
&PARAMETER
PARAM_FILE_PATH DFTB/nonscc
SK_FILE O O oo
SK_FILE C C cc
SK_FILE C O co
SK_FILE O C oc
&END PARAMETER
&END DFTB
&END QS
&SCF
SCF_GUESS NONE
&MIXING
METHOD DIRECT_P_MIXING
ALPHA 1.
&END
&END SCF
&END DFT
&SUBSYS
&KIND O
LMAX_DFTB 1
&END KIND
&KIND C
LMAX_DFTB 1
&END KIND
&CELL
ABC 20.0 20.0 20.0
PERIODIC NONE
&END CELL
&COORD
C 0.0 0.0 0.0
O 0.0 0.0 +1.2
O 0.0 0.0 -1.2
&END COORD
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT coo
RUN_TYPE ENERGY_FORCE
PRINT_LEVEL HIGH
&END GLOBAL