diff --git a/19_K_st.dat b/19_K_st.dat new file mode 100644 index 0000000..92a3224 --- /dev/null +++ b/19_K_st.dat @@ -0,0 +1,62 @@ +# ATOM AND REFERENCE CONFIGURATION +# atsym, z, nc, nv, iexc psfile + K 19 3 3 3 psp8 +# +# n, l, f (nc+nv lines) + 1 0 2.0 + 2 0 2.0 + 2 1 6.0 + 3 0 2.0 + 3 1 6.0 + 4 0 1.0 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut (lmax+1 lines, l's must be in order) + 0 2.20 0.00 4 7 6.00 + 1 2.20 0.00 4 7 6.00 + 2 2.40 0.20 4 7 6.00 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.8 0.0 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl (lmax+1 lines, l's in order) + 0 2 1.50 + 1 2 1.50 + 2 2 1.50 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.0 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -2.0 3.0 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.0 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 3 +# +# nvcnf (repeated ncnf times) +# n, l, f (nvcnf lines, repeated follwing nvcnf's ncnf times) + 2 + 3 0 2.0 + 3 1 6.0 +# + 3 + 3 0 1.0 + 3 1 6.0 + 4 0 1.0 +# + 3 + 3 0 2.0 + 3 1 5.0 + 4 0 1.0 diff --git a/Dockerfile b/Dockerfile index e0199cf..10f4584 100644 --- a/Dockerfile +++ b/Dockerfile @@ -1,16 +1,17 @@ FROM pspgen/psp-prerequisites:0.1.0 -WORKDIR /build +WORKDIR /oncvpsp-build # compile oncvpsp-4.0.1 RUN wget -c http://www.mat-simresearch.com/oncvpsp-4.0.1.tar.gz && \ tar xf oncvpsp-4.0.1.tar.gz -RUN cd oncvpsp-4.0.1/src && make all && \ - cp oncvpsp.x /usr/bin/oncvpsp4.x && \ - cp oncvpspnr.x /usr/bin/oncvpspnr4.x && \ - cp oncvpspr.x /usr/bin/oncvpspr4.x && \ - ln -s /usr/bin/oncvpsp4.x /usr/bin/oncvpsp.x && \ - ln -s /usr/bin/oncvpspnr4.x /usr/bin/oncvpspnr.x && \ - ln -s /usr/bin/oncvpspr4.x /usr/bin/oncvpspr.x +RUN cd oncvpsp-4.0.1/src && \ + echo "LIBS += -static-libgfortran -static-libgcc" >> ../make.inc && \ + make all -WORKDIR / -RUN rm -rf /build +FROM phusion/baseimage:focal-1.2.0 +RUN apt-get update && apt-get install -y \ + libquadmath0 \ + && rm -rf /var/lib/apt/lists/* \ + && apt-get clean all + +COPY --from=0 /oncvpsp-build/oncvpsp-4.0.1/src/*.x /usr/local/bin/