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NO_NWPWXC_VDW3A=1 triggers nwpwxc_vdw3a_stub.F instead of downloading dftd3 https://github.com/nwchemgit/nwchem/issues/723

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edoapra 2023-01-20 17:29:50 -08:00
parent dc8ddbdd03
commit ceeecfa623
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GPG key ID: 48E12DA1EDE9E1B0
3 changed files with 48 additions and 3 deletions
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16
src/nwpw/nwpwlib/nwpwxc/GNUmakefile
View file

@ -13,18 +13,26 @@
nwpwxc_c_vs98.o nwpwxc_c_lsda.o nwpwxc_c_vwn1.o \
nwpwxc_c_vwn1_rpa.o nwpwxc_c_vwn2.o nwpwxc_c_vwn3.o nwpwxc_c_vwn4.o \
nwpwxc_c_vwn5.o nwpwxc_c_op.o \
nwpwxc_cs00.o nwpwxc_vdw3a.o nwpwxc_vdw3b.o nwpwxc_vdw3c.o \
nwpwxc_cs00.o nwpwxc_vdw3b.o nwpwxc_vdw3c.o \
nwpwxcP_xc_b97.o nwpwxc_x_b97.o nwpwxc_c_b97.o nwpwxc_xc_kt1.o \
nwpwxc_c_spbe.o nwpwxc_x_ssbD_1.o nwpwxc_c_perdew81.o \
nwpwxc_c_perdew86.o nwpwxc_x_pw91.o nwpwxc_x_pw6.o nwpwxc_x_b86b.o \
nwpwxc_x_scan.o nwpwxc_c_scan.o
ifdef NO_NWPWXC_VDW3A
OBJ_OPTIMIZE += nwpwxc_vdw3a_stub.o
else
OBJ_OPTIMIZE += nwpwxc_vdw3a.o
endif
OBJ = nwpwxc_block.o nwpwxc_add.o nwpwxc_query.o nwpwxc_nwchem.o \
nwpwxc_vdw3d.o
LIBRARY = libnwpwlib.a
USES_BLAS = nwpwxc_vdw3a.F nwpwxc_vdw3c.F nwpwxc_eval.F nwpwxc_c_vwn_a.fh
USES_BLAS = nwpwxc_vdw3c.F nwpwxc_eval.F nwpwxc_c_vwn_a.fh
ifndef NO_NWPWXC_VDW3A
USES_BLAS += nwpwxc_vdw3a.F
endif
HEADERS = nwpwxc.fh nwpwxc_param.fh
@ -32,7 +40,9 @@
include ../../../config/makefile.h
include ../../../config/makelib.h
ifndef NO_NWPWXC_VDW3A
nwpwxc_vdw3a.F:
./build_dftd3a.sh
./build_dftd3a.sh
endif

7
src/nwpw/nwpwlib/nwpwxc/build_dftd3a.sh
View file

@ -34,6 +34,11 @@ if [[ ! -x "$(command -v patch)" ]]; then
fi
}
if [[ ! -z "${NO_NWPWXC_VDW3A}" ]]; then
rm -f nwpwxc_vdw3a.F
echo ' removed nwpwxc_vdw3a.F source'
exit 0
fi
check_patch
rm -f dftd3.f nwpwxc_vdw3a.F
export PATH=`pwd`:$PATH
@ -67,6 +72,8 @@ else
fi
if [[ ! -f "$TGZ" ]]; then
echo "download failed"
echo "if internet connectivity is missing"
echo "set NO_NWPWXC_VDW3A=1"
exit 1
fi
tar xzf dftd3.tgz dftd3.f

28
src/nwpw/nwpwlib/nwpwxc/nwpwxc_vdw3a_stub.F Normal file
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@ -0,0 +1,28 @@
subroutine nwpwxc_vdw3_dftd3()
call errquit(' dft-d3 functionality missing',0,0)
end subroutine
#if 0
subroutine nwpwxc_printoptions
end subroutine nwpwxc_printoptions
subroutine nwpwxc_setfuncpar(func,version,TZ,s6,rs6,s18,rs18,alp)
end subroutine nwpwxc_setfuncpar
subroutine nwpwxc_rdpar(dtmp,version,s6,s18,rs6,rs18,alp)
end subroutine nwpwxc_rdpar
subroutine nwpwxc_edisp(max_elem,maxc,n,xyz,iz,c6ab,mxc,
end subroutine nwpwxc_edisp
subroutine nwpwxc_adisp(max_elem,maxc,n,xyz,iz,c6ab,mxc,
end subroutine nwpwxc_adisp
c subroutine nwpwxc_gdisp(max_elem,maxc,n,xyz,iz,c6ab,mxc,r2r4,r0ab,rcov,
subroutine nwpwxc_gdisp(max_elem,maxc,n,xyz,iz,c6ab,mxc,
end subroutine nwpwxc_gdisp
subroutine nwpwxc_get_dC6_dCNij(maxc,max_elem,c6ab,mxci,mxcj,
end subroutine nwpwxc_get_dC6_dCNij
subroutine nwpwxc_getc6(maxc,max_elem,c6ab,mxc,iat,jat,nci,ncj,c6)
end subroutine nwpwxc_getc6
subroutine nwpwxc_ncoord(natoms,rcov,iz,xyz,cn,cn_thr)
end subroutine nwpwxc_ncoord
subroutine nwpwxc_loadc6(fname,maxc,max_elem,c6ab,maxci)
end subroutine nwpwxc_loadc6
subroutine nwpwxc_limit(iat,jat,iadr,jadr)
end subroutine nwpwxc_limit
#endif