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adding the possibility for vdw_corr = 'Grimme-D2' to specify custom atomic C6 coefficients from the pw.x input 

new input variable = london_c6(i), i=1,ntyp



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11593 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
kokalj 2015-06-19 19:09:03 +00:00
parent 8b3a6376b9
commit c1ed0954ed
3 changed files with 14 additions and 4 deletions
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6
Modules/input_parameters.f90
View File

@ -484,8 +484,10 @@ MODULE input_parameters
! OBSOLESCENT: same as vdw_corr='grimme-d2'
! other DFT-D parameters ( see Modules/mm_dispersion.f90 )
! london_s6 = default global scaling parameter for PBE
! london_c6 = user specified atomic C6 coefficients
REAL ( DP ) :: london_s6 = 0.75_DP , &
london_rcut = 200.00_DP
london_rcut = 200.00_DP , &
london_c6( nsx ) = -1.0_DP
LOGICAL :: ts_vdw = .false.
! OBSOLESCENT: same as vdw_corr='Tkatchenko-Scheffler'
@ -563,7 +565,7 @@ MODULE input_parameters
constrained_magnetization, B_field, fixed_magnetization, &
sic, sic_epsilon, force_pairing, sic_alpha, &
tot_charge, tot_magnetization, spline_ps, one_atom_occupations, &
vdw_corr, london, london_s6, london_rcut, &
vdw_corr, london, london_s6, london_rcut, london_c6, &
ts_vdw, ts_vdw_isolated, ts_vdw_econv_thr, &
xdm, xdm_a1, xdm_a2, &
step_pen, A_pen, sigma_pen, alpha_pen, no_t_rev, &

10
Modules/mm_dispersion.f90
View File

@ -15,6 +15,7 @@ MODULE london_module
! [ S. Grimme, J. Comp. Chem., 27, 1787 (2006) ].
!
USE kinds , ONLY : DP
USE parameters , ONLY : nsx
!
IMPLICIT NONE
!
@ -35,10 +36,11 @@ MODULE london_module
! r ( 3 , mxr ) : ordered distance vectors
! dist2 ( mxr ) : ordered distances
!
REAL ( DP ) , PUBLIC :: scal6=0._dp , lon_rcut=0._dp
REAL ( DP ) , PUBLIC :: scal6=0._dp , lon_rcut=0._dp , in_C6 ( nsx )
!
! scal6 : global scaling factor
! lon_rcut : public cut-off radius
! in_C6 ( ntyp ) : input (user) specified atomic C6 coefficients
!
INTEGER , PRIVATE :: mxr
!
@ -204,7 +206,11 @@ MODULE london_module
!
i = atomic_number ( atom_label ( ilab ) )
IF ( i > 0 .AND. i < 87 ) THEN
C6_i ( ilab ) = vdw_coeffs(1,i)
IF ( in_C6 (ilab) > 0.0_DP ) THEN
C6_i ( ilab ) = in_C6 (ilab)
ELSE
C6_i ( ilab ) = vdw_coeffs(1,i)
END IF
R_vdw ( ilab ) = vdw_coeffs(2,i)
ELSE
CALL errore ( ' init_london ' ,&

2
Modules/read_namelists.f90
View File

@ -245,6 +245,7 @@ MODULE read_namelists_module
london = .false.
london_s6 = 0.75_DP
london_rcut = 200.00_DP
london_c6 = -1.0_DP
ts_vdw = .FALSE.
ts_vdw_isolated = .FALSE.
ts_vdw_econv_thr = 1.E-6_DP
@ -803,6 +804,7 @@ MODULE read_namelists_module
CALL mp_bcast( london, ionode_id, intra_image_comm )
CALL mp_bcast( london_s6, ionode_id, intra_image_comm )
CALL mp_bcast( london_rcut, ionode_id, intra_image_comm )
CALL mp_bcast( london_c6, ionode_id, intra_image_comm )
CALL mp_bcast( xdm, ionode_id, intra_image_comm )
CALL mp_bcast( xdm_a1, ionode_id, intra_image_comm )
CALL mp_bcast( xdm_a2, ionode_id, intra_image_comm )