Initial github version

Author: Serguei Patchkovskii

.filters/keywords.clean

@@ -0,0 +1,7 @@
+#!/bin/bash
+sed \
+-e 's/\$Id[^\$]*\$/\$Id\$/g' \
+-e 's/\$Date[^\$]*\$/\$Date\$/g' \
+-e 's/\$Author[^\$]*\$/\$Author\$/g' \
+-e 's/\$Revision[^\$]*\$/\$Revision\$/g' \
+-

.filters/keywords.smudge

@@ -0,0 +1,15 @@
+#!/bin/bash
+# Inspired by: https://github.com/turon/git-rcs-keywords/blob/master/.git_filters/rcs-keywords.smudge
+filename="${1-"."}"
+basename="$(basename "$filename")"
+# Read the last commit from the log
+author="$(git log -- "$filename" | awk '(NR<=3)&&/^Author: /{print substr($0,8)}')"
+date="$(git log -- "$filename" | awk '(NR<=3)&&/^Date: /{print substr($0,8)}')"
+ident="$(git log -- "$filename" | awk '(NR<=3)&&/^commit /{print $2}')"
+#
+sed \
+-e 's/\$Date[^\$]*\$/\$Date: '"$date"' \$/g' \
+-e 's/\$Author[^\$]*\$/\$Author: '"$author"' \$/g' \
+-e 's/\$Revision[^\$]*\$/\$Revision: '"$ident"' \$/g' \
+-e 's/\$Id[^\$]*\$/\$Id: '"$basename $date $author"' \$/g' \
+-

.github/workflows/build-test.yml

@@ -0,0 +1,20 @@
+name: Build test
+
+on:
+  push:
+    branches: [ main ]
+  pull_request:
+    branches: [ main ]
+
+jobs:
+  build:
+
+    runs-on: ubuntu-latest
+
+    steps:
+    - uses: actions/checkout@v2
+    - name: build
+      run: make clean ; make
+    - name: tests
+      run: cd test ; ./clean.sh ; ./run-all.sh cheap
+

.gitignore

@@ -30,3 +30,4 @@
 *.exe
 *.out
 *.app
+*.x

MANIFEST

@@ -0,0 +1,57 @@
+goal: makefile.dep
+	make sd_v2.x 
+# superdyson.x and tr_1rdm.x are deprecated
+
+ACT = sed -e 's/^!\*nq/    /' # Disable quad-math statements
+
+IDS := built on $(shell hostname) at $(shell date)
+
+# ifort 18.0.3.222
+# F90 = ifort -I. -qopenmp -O3 -fp-model precise -assume protect_parens -heap-arrays 32 -warn -warn -assume buffered_io -gen-interfaces nosource -mkl -debug full -debug extended -traceback -cpp -D__BUILD_ID__='"Optimized ifort, $(IDS)"'
+# LIBS =
+
+# gfortran
+# OPT
+  F90 = gfortran -I. -O3 -fprotect-parens -fno-fast-math -march=native -mtune=native  -fstack-arrays -fopenmp -fcx-fortran-rules -fno-realloc-lhs -fbacktrace -g -cpp -D__BUILD_ID__='"Optimized gfortran, $(IDS)"'
+# F90 = gfortran -I. -Og -fprotect-parens -fno-fast-math -march=native -mtune=native  -fstack-arrays -fopenmp -std=gnu -pedantic -Wall -Wno-unused-function -Wno-unused-dummy-argument -fcheck=all -fno-realloc-lhs -ffree-line-length-none -cpp -D__BUILD_ID__='"Debug gfortran, $(IDS)"'
+  LIBS = -llapack -lblas -lpthread
+
+MAKEFLAGS = -r
+
+.SUFFIXES:
+.SUFFIXES: .f90 .o .x .c
+
+OBJS=accuracy.o constants.o block_determinant.o block_diag.o block_matrices.o \
+     dgedi.o dgefa.o gamess_internal.o import_gamess.o lapack.o math.o versions.o \
+     os_integral_operators.o printing.o sd_core.o sort_tools.o superdyson.o timer.o tr_1rdm.o
+
+
+sd_v2.x:	sd_v2.f90 $(OBJS)
+	$(F90) -o sd_v2.x sd_v2.f90 $(OBJS) $(LIBS)
+
+superdyson.x:	superdyson_driver.o $(OBJS)
+	$(F90) -o superdyson.x superdyson_driver.o $(OBJS) $(LIBS)
+
+tr_1rdm.x:	tr_1rdm_driver.o $(OBJS)
+	$(F90) -o tr_1rdm.x tr_1rdm_driver.o $(OBJS) $(LIBS)
+
+dgedi.o:	dgedi.f
+	$(F90) -c dgedi.f
+
+dgefa.o:	dgefa.f
+	$(F90) -c dgefa.f
+
+.f90.o:
+	$(ACT) $(ACT2) $< >preprocess/$<
+	$(F90) -c preprocess/$<
+
+clean:
+	-rm *.o *.mod superdyson.x tr_1rdm.x makefile.dep
+
+makefile.dep: $(shell echo *.f90)
+	./make-depend.sh $^ > $@
+
+#
+# Automatically-generated dependencies
+#
+include makefile.dep