comp-chem/NWChem
1
0
Fork 0
mirror of https://github.com/nwchemgit/nwchem.git synced 2026-07-28 22:25:48 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions 1

adding grimme from nwxc....EJB

Browse source
This commit is contained in:
Eric Bylaska 2018-02-27 18:48:05 -08:00
parent 2695fa7e7e
commit ee831b0bdc
7 changed files with 43063 additions and 4 deletions
Download patch file Download diff file Expand all files Collapse all files

2
src/nwpw/nwpwlib/GNUmakefile
View file

@ -1,7 +1,7 @@
#
# $Id$
#
SUBDIRS = Parallel D1dB D3dB Pneb K1dB C3dB DMatrix CMatrix TMatrix control lattice io ion pseudopotential utilities unitcell brillouin_zone fractional linesearch timing ewald thermostats MetaDynamics TAMD FMM md_xs
SUBDIRS = Parallel D1dB D3dB Pneb K1dB C3dB DMatrix CMatrix TMatrix control lattice io ion pseudopotential utilities unitcell brillouin_zone fractional linesearch timing ewald thermostats MetaDynamics TAMD FMM md_xs nwpwxc
OBJ =

6
src/nwpw/nwpwlib/ion/ion.F
View file

@ -3754,7 +3754,7 @@ c > call errquit("ion_disp_energy:",0,MA_ERR)
end if
!$OMP MASTER
call nwxc_vdw3_dftd3(options,nion_grimme2,int_mb(iz_grimme2(1)),
call nwpwxc_vdw3_dftd3(options,nion_grimme2,int_mb(iz_grimme2(1)),
> dbl_mb(rion_grimme2(1)),lat,edisp,g,g_lat)
!$OMP END MASTER
!$OMP BARRIER
@ -3831,7 +3831,7 @@ c > call errquit("ion_disp_energy: pushstack gtmp",1,MA_ERR)
> dbl_mb(fion_grimme2(1)))
!$OMP MASTER
call nwxc_vdw3_dftd3(options,nion_grimme2,int_mb(iz_grimme2(1)),
call nwpwxc_vdw3_dftd3(options,nion_grimme2,int_mb(iz_grimme2(1)),
> dbl_mb(rion_grimme2(1)),lat,edisp,
> dbl_mb(fion_grimme2(1)),g_lat)
!$OMP END MASTER
@ -3930,7 +3930,7 @@ c end do
call Parallel_shared_vector_zero(.true.,9,stress)
!$OMP MASTER
call nwxc_vdw3_dftd3(options,nion_grimme2,int_mb(iz_grimme2(1)),
call nwpwxc_vdw3_dftd3(options,nion_grimme2,int_mb(iz_grimme2(1)),
> dbl_mb(rion_grimme2(1)),lat,edisp,
> dbl_mb(fion_grimme2(1)),stress)
!$OMP END MASTER

21
src/nwpw/nwpwlib/nwpwxc/GNUmakefile Normal file
View file

@ -0,0 +1,21 @@
#
# $Id$
#
OBJ_OPTIMIZE = \
nwpwxc_vdw3a.o \
nwpwxc_vdw3b.o \
nwpwxc_vdw3c.o
OBJ = nwpwxc_vdw3d.o
LIBRARY = libnwpwlib.a
USES_BLAS = nwpwxc_vdw3a.F nwpwxc_vdw3c.F
LIB_DEFINES =
include ../../../config/makefile.h
include ../../../config/makelib.h

2610
src/nwpw/nwpwlib/nwpwxc/nwpwxc_vdw3a.F Normal file
View file

File diff suppressed because it is too large Load diff

1596
src/nwpw/nwpwlib/nwpwxc/nwpwxc_vdw3b.F Normal file
View file

File diff suppressed because it is too large Load diff

2981
src/nwpw/nwpwlib/nwpwxc/nwpwxc_vdw3c.F Normal file
View file

File diff suppressed because it is too large Load diff

35851
src/nwpw/nwpwlib/nwpwxc/nwpwxc_vdw3d.F Normal file
View file

File diff suppressed because it is too large Load diff