mirror of
https://github.com/LCPQ/quantum_package
synced 2025-01-03 10:05:57 +01:00
A lot of cleaning. Removed CIS_dressed.
This commit is contained in:
parent
de8a8e7e9c
commit
9676f62674
24
Makefile
24
Makefile
@ -10,7 +10,28 @@ BLACK=(B[m
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.PHONY: doc src curl m4 ocaml irpf90 emsl
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default:
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exec ./setup_environment.sh
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@echo -----------------------------------------------
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@echo To set up the environment, run
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@echo ./setup_environment.sh
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@echo
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@echo To compile everything, run
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@echo make build
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@echo -----------------------------------------------
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ifndef QPACKAGE_ROOT
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build:
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@echo -------------------- Error --------------------
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@echo QPACKAGE_ROOT undefined.
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@echo Run
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@echo ./setup_environment.sh
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@echo or
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@echo source quantum_package.rc
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@echo -----------------------------------------------
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else
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build:
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$(MAKE) -C src
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$(MAKE) -C ocaml
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endif
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curl: bin/curl
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m4: bin/m4
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@ -37,6 +58,7 @@ zlib:
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QPACKAGE_ROOT=$$PWD ./scripts/install_zlib.sh | tee install_zlib.log
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bin/irpf90:
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bin/irpf90:
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$(info $(BLUE)===== Fetching IRPF90 from the web ===== $(BLACK))
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@sleep 1
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6
ocaml/.gitignore
vendored
6
ocaml/.gitignore
vendored
@ -1,6 +0,0 @@
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ezfio.ml
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Qptypes.ml
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*.byte
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*.native
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_build
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@ -22,7 +22,13 @@ ALL_EXE=$(patsubst %.ml,%.native,$(wildcard qp_*.ml))
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.PHONY: executables default
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default: $(ALL_TESTS) $(ALL_EXE)
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default: $(ALL_TESTS) $(ALL_EXE) .gitignore
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.gitignore: $(MLFILES)
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@for i in .gitignore ezfio.ml Qptypes.ml qptypes_generator.byte _build $(ALL_EXE) $(ALL_TESTS) \
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$(patsubst %.ml,%,$(wildcard test_*.ml)) $(patsubst %.ml,%,$(wildcard qp_*.ml)) ; do \
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echo $$i ; \
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done >> .gitignore
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executables:
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$(MAKE) -C $(QPACKAGE_ROOT)/data executables
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39
ocaml/test_bitlist.ml
Normal file
39
ocaml/test_bitlist.ml
Normal file
@ -0,0 +1,39 @@
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open Bitlist;;
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let test_module () =
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let test = of_int64_list ([959L;1279L]) in
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let test_string = to_string test in
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print_endline (string_of_int (String.length (to_string test)));
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print_endline ( Bit.to_string Bit.One );
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print_endline test_string;
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print_endline (to_string (of_string test_string));
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let a = of_int64_list ([-1L;0L])
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and b = of_int64_list ([128L;127L])
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in begin
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print_newline ();
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print_newline ();
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print_string (to_string a);
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print_newline ();
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print_string (to_string b);
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print_newline ();
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print_string (to_string (and_operator a b));
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print_newline ();
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print_string (to_string (or_operator a b));
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print_newline ();
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print_string (to_string (xor_operator a b));
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print_endline (to_string a);
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print_int (popcnt a);
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end;
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let x =
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"++++++--+------------+----+-------------------------------------------------+----------------------"
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in
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let b = of_string ~zero:'-' ~one:'+' x
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in
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print_newline ();
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print_endline x;
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print_endline (to_string b)
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;;
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test_module ();;
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28
scripts/create_gitignore.sh
Executable file
28
scripts/create_gitignore.sh
Executable file
@ -0,0 +1,28 @@
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#!/bin/bash
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#
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# Creates the .gitignore file in the Modules to ignore the symlinks
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#
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# Tue Jan 13 14:18:05 CET 2015
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#
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cat << EOF > .gitignore
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#
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# Do not modify this file. Add your ignored files to the gitignore
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# (without the dot at the beginning) file.
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#
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IRPF90_temp
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IRPF90_man
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irpf90.make
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tags
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Makefile.depend
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irpf90_entities
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.gitignore
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EOF
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if [[ -f gitignore ]]
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then
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cat gitignore >> .gitignore
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fi
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find . -type l | sed "s@./@@" >> .gitignore
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@ -141,19 +141,3 @@ echo "${ALL_MODULES}" > "${QPACKAGE_ROOT}/src/NEEDED_MODULES"
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debug "Updated NEEDED_MODULES"
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# Create tests directory
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mkdir tests
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if [[ ! -d tests ]]
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then
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fail "tests directory was not created"
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fi
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cd tests || fail "Unable to enter into tests directory"
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"${QPACKAGE_ROOT}/scripts/create_tests_Makefile.sh"
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cd ..
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if [[ ! -f tests/Makefile ]]
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then
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fail "tests/Makefile was not created"
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fi
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@ -1,66 +0,0 @@
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#!/bin/bash
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#
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# usage:
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# create_test_ref.sh <test_executable>
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# Creates the test reference file using all possible input directories of the
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# data directory.
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# Mon Apr 7 12:00:55 CEST 2014
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TEST_EXE=$1
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REF_FILE=${TEST_EXE}.ref
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make executables
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if [[ ! -f ${TEST_EXE} ]]
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then
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echo '------- ls -------'
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ls -F | egrep '\*$'
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echo '------- ls -------'
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echo 'Executable file not found : ' ${TEST_EXE}
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exit 1
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fi
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if [[ $(basename ${PWD}) != "tests" ]]
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then
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echo "Error: This script should be run in the tests directory."
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exit 1
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fi
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if [[ -z ${TEST_EXE} ]]
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then
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echo "usage: " $(basename $0) " <test_executable>"
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exit 1
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fi
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if [[ -z ${MAKE} ]]
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then
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MAKE="make -j 32"
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fi
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echo "Unarchiving EZFIO input directories"
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${MAKE} -C ${QPACKAGE_ROOT}/data/inputs all_ezfio > /dev/null
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if [[ -f ${TEST_REF} ]]
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then
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mv ${TEST_REF} ${TEST_REF}.save
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fi
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printf "data = {\n " > ${REF_FILE}
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printf "Running tests...."
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for dir in ${QPACKAGE_ROOT}/data/inputs/*.ezfio
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do
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printf " '%s' : {\n " $(basename ${dir})
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OMP_NUM_THREADS=1 python << EOF
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import subprocess
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lines = subprocess.check_output("./${TEST_EXE} ${dir}", shell=True)
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for line in lines.splitlines():
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buffer = line.split(':')
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print "'%s' : %s,"%(buffer[0].strip(), buffer[1].strip())
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EOF
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# sed "s/ \(.*\) *\(:\) *\([^ ]*\)/'\1' : \3,/g"
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printf " },\n"
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done >> ${REF_FILE}
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printf "}\n" >> ${REF_FILE}
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echo "Done."
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@ -1,51 +0,0 @@
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#!/bin/bash
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#
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# usage:
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# create_tests_Makefile.sh
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# Creates the Makefile of the tests directory. This command is supposed to be
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# run in a tests directory.
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# Mon Apr 7 11:50:30 CEST 2014
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if [[ $(basename $PWD) != "tests" ]]
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then
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echo "Error: This script should be run in the tests directory."
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exit 1
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fi
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cat << EOF > Makefile
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OPENMP =1
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PROFILE =0
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DEBUG = 0
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IRPF90+= -I tests
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REF_FILES=\$(subst %.irp.f, %.ref, \$(wildcard *.irp.f))
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.PHONY: clean executables serial_tests parallel_tests
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all: clean executables serial_tests parallel_tests
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parallel_tests: \$(REF_FILES)
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@echo ; echo " ---- Running parallel tests ----" ; echo
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@OMP_NUM_THREADS=10 \${QPACKAGE_ROOT}/scripts/run_tests.py
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serial_tests: \$(REF_FILES)
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@echo ; echo " ---- Running serial tests ----" ; echo
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@OMP_NUM_THREADS=1 \${QPACKAGE_ROOT}/scripts/run_tests.py
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executables: \$(wildcard *.irp.f) veryclean
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\$(MAKE) -C ..
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%.ref: \$(wildcard \$(QPACKAGE_ROOT)/data/inputs/*.md5) executables
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\$(QPACKAGE_ROOT)/scripts/create_test_ref.sh \$*
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clean:
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\$(MAKE) -C .. clean
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veryclean:
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\$(MAKE) -C .. veryclean
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EOF
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8
src/.gitignore
vendored
8
src/.gitignore
vendored
@ -1,9 +1 @@
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Makefile.config
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*IRPF90_temp
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*IRPF90_man
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*irpf90.make
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*irpf90_entities
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*tags
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*.o
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*.mod
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*Makefile.depend
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@ -1,33 +0,0 @@
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OPENMP =1
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PROFILE =0
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DEBUG = 0
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IRPF90+= -I tests
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REF_FILES=$(subst %.irp.f, %.ref, $(wildcard *.irp.f))
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.PHONY: clean executables serial_tests parallel_tests
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all: clean executables serial_tests parallel_tests
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parallel_tests: $(REF_FILES)
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@echo ; echo " ---- Running parallel tests ----" ; echo
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@OMP_NUM_THREADS=10 ${QPACKAGE_ROOT}/scripts/run_tests.py
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serial_tests: $(REF_FILES)
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@echo ; echo " ---- Running serial tests ----" ; echo
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@OMP_NUM_THREADS=1 ${QPACKAGE_ROOT}/scripts/run_tests.py
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executables: $(wildcard *.irp.f) veryclean
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$(MAKE) -C ..
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%.ref: $(wildcard $(QPACKAGE_ROOT)/data/inputs/*.md5) executables
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$(QPACKAGE_ROOT)/scripts/create_test_ref.sh $*
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clean:
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$(MAKE) -C .. clean
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veryclean:
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$(MAKE) -C .. veryclean
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@ -1,16 +0,0 @@
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program test_aos
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implicit none
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integer :: i,j,n
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character*(32), parameter :: f = '(A,i3,x,i2,x,A,E25.16)'
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do i=1,ao_num
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print *, 'nucl', i, ':', ao_nucl(i)
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do j=1,ao_prim_num(i)
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print f, 'expo', i, j, ':', ao_expo_transp(j,i)
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print f, 'coef', i, j, ':', ao_coef_transp(j,i)
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||||
enddo
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||||
do j=1,3
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||||
print *, 'power',i, j, ':', ao_power(i,j)
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enddo
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||||
enddo
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||||
end
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||||
File diff suppressed because it is too large
Load Diff
@ -1,33 +0,0 @@
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||||
OPENMP =1
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||||
PROFILE =0
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||||
DEBUG = 0
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||||
|
||||
IRPF90+= -I tests
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||||
|
||||
REF_FILES=$(subst %.irp.f, %.ref, $(wildcard *.irp.f))
|
||||
|
||||
.PHONY: clean executables serial_tests parallel_tests
|
||||
|
||||
all: clean executables serial_tests parallel_tests
|
||||
|
||||
parallel_tests: $(REF_FILES)
|
||||
@echo ; echo " ---- Running parallel tests ----" ; echo
|
||||
@OMP_NUM_THREADS=10 ${QPACKAGE_ROOT}/scripts/run_tests.py
|
||||
|
||||
serial_tests: $(REF_FILES)
|
||||
@echo ; echo " ---- Running serial tests ----" ; echo
|
||||
@OMP_NUM_THREADS=1 ${QPACKAGE_ROOT}/scripts/run_tests.py
|
||||
|
||||
executables: $(wildcard *.irp.f) veryclean
|
||||
$(MAKE) -C ..
|
||||
|
||||
%.ref: $(wildcard $(QPACKAGE_ROOT)/data/inputs/*.md5) executables
|
||||
$(QPACKAGE_ROOT)/scripts/create_test_ref.sh $*
|
||||
|
||||
clean:
|
||||
$(MAKE) -C .. clean
|
||||
|
||||
veryclean:
|
||||
$(MAKE) -C .. veryclean
|
||||
|
||||
|
||||
@ -1,35 +0,0 @@
|
||||
program test_ao_map
|
||||
implicit none
|
||||
integer :: i,j,k,l
|
||||
double precision :: get_ao_bielec_integral, tmp
|
||||
double precision, allocatable :: buffer_value(:,:)
|
||||
double precision :: ao_bielec_integral,tmp2
|
||||
integer :: non_zero_int
|
||||
double precision :: s
|
||||
integer :: OK
|
||||
|
||||
allocate(buffer_value(ao_num,2))
|
||||
|
||||
OK = 1
|
||||
do l=1,ao_num,7
|
||||
s = 0.d0
|
||||
do k=1, ao_num
|
||||
do j=1,l
|
||||
call compute_ao_bielec_integrals(j,k,l,ao_num,buffer_value(1,1))
|
||||
call get_ao_bielec_integrals(j,k,l,ao_num,buffer_value(1,2))
|
||||
do i=1,k
|
||||
s += (buffer_value(i,1)-buffer_value(i,2))*(buffer_value(i,1)-buffer_value(i,2))
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
if (s > 1.d-20) then
|
||||
print *, l, ' : ', s
|
||||
OK=0
|
||||
endif
|
||||
enddo
|
||||
|
||||
deallocate(buffer_value)
|
||||
print *, ' OK : ', OK
|
||||
|
||||
|
||||
end
|
||||
@ -1,635 +0,0 @@
|
||||
data = {
|
||||
'AlCl.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'Al.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'Al+.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'AlH2.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'AlH3.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'AlH.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'BCl.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'BeCl.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'Be.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'Be+.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'BeF.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'BeH2.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'BeH.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'BeO.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'BeOH.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'BeS.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'B.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'B+.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'BH2.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'BH3.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'BH.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'BO.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'BS.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'C2.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'C2H2.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'C2H2+.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'C2H3.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'C2H3+.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'C2H4.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'C2H4+.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'C2H5.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'C2H6.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'C2H.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'CCl.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'C-.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'C.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'C+.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'CF.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'CH2_1A1.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'CH2_3B1.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'CH2-.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'CH3-.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'CH3.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'CH4.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'CH4+.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'CH-.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'CH.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'Cl2-.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'Cl2.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'Cl2+.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'Cl-.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'Cl.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'Cl+.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'ClH2+.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'ClH.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'ClH+.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'ClS.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'ClSiH3.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'CN-.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'CN.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'CO2.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'CO.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'CO+.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'COS.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'CP.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'CS2.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'CS.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'CS+.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'CSi.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'F2.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'FAl.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'FCl.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'FCl+.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'F-.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'F.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'F+.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'FH.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'FH+.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'FMg.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'FNa.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'FP.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'FS.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'FSi.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'FSiH3.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'H2CNH.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'H2CO.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'H2CPH.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'H2CS.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'H2.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'H2NNH2.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'H2PPH2.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'H3CCl.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'H3CF.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'H3CNH2.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'H3COH.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'H3CSH.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'H3SiSiH3.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'HBO.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'HBS.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'HCF.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'HCN.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'HCO.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'HCP.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'H.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'HNO.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'HOCl.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'HOF.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'HOMg.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'HONa.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'HOO.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'HOOH.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'HSSH.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'Li2.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'LiCl.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'Li.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'Li+.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'LiF.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'LiH.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'LiN.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'LiO.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'LiOH.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'MgCl.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'Mg.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'Mg+.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'MgH.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'MgS.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'N2.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'N2+.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'Na2.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'NaCl.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'Na.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'Na+.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'NaH.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'N.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'N+.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'NF.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'NH2-.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'NH2.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'NH3.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'NH3+.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'NH4+.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'NH-.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'NH.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'NO-.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'NO.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'NP.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'NS.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'NSi.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'O2Cl.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'O2-.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'O2.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'O2+.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'O2S.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'O2Si.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'O3.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'OCl.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'O-.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'O.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'O+.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'OH2.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'OH2+.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'OH3+.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'OH-.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'OH.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'OH+.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'OMg.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'ONa.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'OP-.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'OP.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'OPH.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'OS.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'OSi.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'P2.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'P2+.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'PCl.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'P-.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'P.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'PH2-.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'PH2.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'PH2+.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'PH3.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'PH3+.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'PH4+.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'PH-.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'PH.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'PS.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'S2-.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'S2.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'S-.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'S.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'S+.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'SH2.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'SH2+.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'SH3+.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'SH-.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'SH.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'SH+.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'Si2.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'SiCl.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'Si-.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'Si.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'SiH2_1A1.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'SiH2_3B1.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'SiH2-.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'SiH3-.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'SiH3.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'SiH4.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'SiH4+.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'SiH-.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'SiH.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
'SiS.ezfio' : {
|
||||
'OK' : 1,
|
||||
},
|
||||
}
|
||||
@ -1,15 +0,0 @@
|
||||
program test
|
||||
implicit none
|
||||
integer :: i,j,k,l
|
||||
double precision :: accu,accu2,get_mo_bielec_integral,accu3
|
||||
accu = 0.d0
|
||||
accu3 = 0.d0
|
||||
do i = 1, elec_beta_num
|
||||
do j = 1, elec_beta_num
|
||||
accu += (2.d0 * get_mo_bielec_integral(i,j,i,j,mo_integrals_map) - get_mo_bielec_integral(i,j,j,i,mo_integrals_map) )
|
||||
accu3 += (2.d0 * mo_bielec_integral_jj(i,j) - mo_bielec_integral_jj_exchange(i,j) )
|
||||
enddo
|
||||
enddo
|
||||
print *,'closed EE 1 : ',accu
|
||||
print *,'closed EE 2 : ',accu3
|
||||
end
|
||||
@ -1,846 +0,0 @@
|
||||
data = {
|
||||
'AlCl.ezfio' : {
|
||||
'closed EE 1' : 324.558582415337,
|
||||
'closed EE 2' : 324.558582415251,
|
||||
},
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
'HSSH.ezfio' : {
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
'Mg.ezfio' : {
|
||||
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|
||||
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|
||||
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|
||||
'Mg+.ezfio' : {
|
||||
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|
||||
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|
||||
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|
||||
'MgH.ezfio' : {
|
||||
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|
||||
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|
||||
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|
||||
'MgS.ezfio' : {
|
||||
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|
||||
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|
||||
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|
||||
'N2.ezfio' : {
|
||||
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|
||||
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|
||||
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|
||||
'N2+.ezfio' : {
|
||||
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|
||||
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|
||||
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|
||||
'Na2.ezfio' : {
|
||||
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|
||||
'closed EE 2' : 153.406756840792,
|
||||
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|
||||
'NaCl.ezfio' : {
|
||||
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|
||||
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|
||||
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|
||||
'Na.ezfio' : {
|
||||
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|
||||
'closed EE 2' : 63.1339371040199,
|
||||
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|
||||
'Na+.ezfio' : {
|
||||
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|
||||
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|
||||
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|
||||
'NaH.ezfio' : {
|
||||
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|
||||
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|
||||
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|
||||
'N.ezfio' : {
|
||||
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|
||||
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|
||||
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|
||||
'N+.ezfio' : {
|
||||
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|
||||
'closed EE 2' : 8.76227070416373,
|
||||
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|
||||
'NF.ezfio' : {
|
||||
'closed EE 1' : 68.9991688281497,
|
||||
'closed EE 2' : 68.9991688281496,
|
||||
},
|
||||
'NH2-.ezfio' : {
|
||||
'closed EE 1' : 30.6224235402651,
|
||||
'closed EE 2' : 30.6224235402651,
|
||||
},
|
||||
'NH2.ezfio' : {
|
||||
'closed EE 1' : 21.9226805431890,
|
||||
'closed EE 2' : 21.9226805431890,
|
||||
},
|
||||
'NH3.ezfio' : {
|
||||
'closed EE 1' : 31.4378752922860,
|
||||
'closed EE 2' : 31.4378752923073,
|
||||
},
|
||||
'NH3+.ezfio' : {
|
||||
'closed EE 1' : 22.1774015763147,
|
||||
'closed EE 2' : 22.1774015763533,
|
||||
},
|
||||
'NH4+.ezfio' : {
|
||||
'closed EE 1' : 31.8639287961387,
|
||||
'closed EE 2' : 31.8639287961387,
|
||||
},
|
||||
'NH-.ezfio' : {
|
||||
'closed EE 1' : 21.6614169607075,
|
||||
'closed EE 2' : 21.6614169607075,
|
||||
},
|
||||
'NH.ezfio' : {
|
||||
'closed EE 1' : 14.2897764401820,
|
||||
'closed EE 2' : 14.2897764401820,
|
||||
},
|
||||
'NO-.ezfio' : {
|
||||
'closed EE 1' : 61.7122223644200,
|
||||
'closed EE 2' : 61.7122223644158,
|
||||
},
|
||||
'NO.ezfio' : {
|
||||
'closed EE 1' : 64.6617255366854,
|
||||
'closed EE 2' : 64.6617255366853,
|
||||
},
|
||||
'NP.ezfio' : {
|
||||
'closed EE 1' : 187.067793073366,
|
||||
'closed EE 2' : 187.067793073347,
|
||||
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|
||||
'NS.ezfio' : {
|
||||
'closed EE 1' : 200.095900374318,
|
||||
'closed EE 2' : 200.095900374316,
|
||||
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|
||||
'NSi.ezfio' : {
|
||||
'closed EE 1' : 155.253276738209,
|
||||
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|
||||
},
|
||||
'O2Cl.ezfio' : {
|
||||
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|
||||
'closed EE 2' : 301.723971607941,
|
||||
},
|
||||
'O2-.ezfio' : {
|
||||
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|
||||
'closed EE 2' : 79.2269937260656,
|
||||
},
|
||||
'O2.ezfio' : {
|
||||
'closed EE 1' : 66.1851227969956,
|
||||
'closed EE 2' : 66.1851227969957,
|
||||
},
|
||||
'O2+.ezfio' : {
|
||||
'closed EE 1' : 69.4070172750874,
|
||||
'closed EE 2' : 69.4070172750874,
|
||||
},
|
||||
'O2S.ezfio' : {
|
||||
'closed EE 1' : 312.208000105278,
|
||||
'closed EE 2' : 312.208000105321,
|
||||
},
|
||||
'O2Si.ezfio' : {
|
||||
'closed EE 1' : 257.213844868075,
|
||||
'closed EE 2' : 257.213844868134,
|
||||
},
|
||||
'O3.ezfio' : {
|
||||
'closed EE 1' : 152.230198991252,
|
||||
'closed EE 2' : 152.230198991251,
|
||||
},
|
||||
'OCl.ezfio' : {
|
||||
'closed EE 1' : 236.381092216414,
|
||||
'closed EE 2' : 236.381092216426,
|
||||
},
|
||||
'O-.ezfio' : {
|
||||
'closed EE 1' : 26.9376300906744,
|
||||
'closed EE 2' : 26.9376300906744,
|
||||
},
|
||||
'O.ezfio' : {
|
||||
'closed EE 1' : 17.7342943278703,
|
||||
'closed EE 2' : 17.7342943278703,
|
||||
},
|
||||
'O+.ezfio' : {
|
||||
'closed EE 1' : 10.0946527059405,
|
||||
'closed EE 2' : 10.0946527059405,
|
||||
},
|
||||
'OH2.ezfio' : {
|
||||
'closed EE 1' : 37.8390919314014,
|
||||
'closed EE 2' : 37.8390919314015,
|
||||
},
|
||||
'OH2+.ezfio' : {
|
||||
'closed EE 1' : 26.6461815700614,
|
||||
'closed EE 2' : 26.6461815700614,
|
||||
},
|
||||
'OH3+.ezfio' : {
|
||||
'closed EE 1' : 38.1223965940201,
|
||||
'closed EE 2' : 38.1223965940674,
|
||||
},
|
||||
'OH-.ezfio' : {
|
||||
'closed EE 1' : 37.4016199138706,
|
||||
'closed EE 2' : 37.4016199138706,
|
||||
},
|
||||
'OH.ezfio' : {
|
||||
'closed EE 1' : 26.7664970948724,
|
||||
'closed EE 2' : 26.7664970948723,
|
||||
},
|
||||
'OH+.ezfio' : {
|
||||
'closed EE 1' : 17.2831524540594,
|
||||
'closed EE 2' : 17.2831524540594,
|
||||
},
|
||||
'OMg.ezfio' : {
|
||||
'closed EE 1' : 138.834800531409,
|
||||
'closed EE 2' : 138.834800531358,
|
||||
},
|
||||
'ONa.ezfio' : {
|
||||
'closed EE 1' : 112.118246388247,
|
||||
'closed EE 2' : 112.118246388272,
|
||||
},
|
||||
'OP-.ezfio' : {
|
||||
'closed EE 1' : 188.554137837954,
|
||||
'closed EE 2' : 188.554137837909,
|
||||
},
|
||||
'OP.ezfio' : {
|
||||
'closed EE 1' : 191.883883663628,
|
||||
'closed EE 2' : 191.883883663593,
|
||||
},
|
||||
'OPH.ezfio' : {
|
||||
'closed EE 1' : 208.192736994079,
|
||||
'closed EE 2' : 208.192736994103,
|
||||
},
|
||||
'OS.ezfio' : {
|
||||
'closed EE 1' : 203.068862035784,
|
||||
'closed EE 2' : 203.068862035778,
|
||||
},
|
||||
'OSi.ezfio' : {
|
||||
'closed EE 1' : 179.433200675390,
|
||||
'closed EE 2' : 179.433200675363,
|
||||
},
|
||||
'P2.ezfio' : {
|
||||
'closed EE 1' : 323.730210874603,
|
||||
'closed EE 2' : 323.730210874715,
|
||||
},
|
||||
'P2+.ezfio' : {
|
||||
'closed EE 1' : 301.820460160207,
|
||||
'closed EE 2' : 301.820460160207,
|
||||
},
|
||||
'PCl.ezfio' : {
|
||||
'closed EE 1' : 349.838906571016,
|
||||
'closed EE 2' : 349.838906570490,
|
||||
},
|
||||
'P-.ezfio' : {
|
||||
'closed EE 1' : 122.649900086718,
|
||||
'closed EE 2' : 122.649900086718,
|
||||
},
|
||||
'P.ezfio' : {
|
||||
'closed EE 1' : 111.421691760070,
|
||||
'closed EE 2' : 111.421691760071,
|
||||
},
|
||||
'PH2-.ezfio' : {
|
||||
'closed EE 1' : 147.242382984012,
|
||||
'closed EE 2' : 147.242382984011,
|
||||
},
|
||||
'PH2.ezfio' : {
|
||||
'closed EE 1' : 134.700128820808,
|
||||
'closed EE 2' : 134.700128820808,
|
||||
},
|
||||
'PH2+.ezfio' : {
|
||||
'closed EE 1' : 136.421645102204,
|
||||
'closed EE 2' : 136.421645102204,
|
||||
},
|
||||
'PH3.ezfio' : {
|
||||
'closed EE 1' : 148.190561203931,
|
||||
'closed EE 2' : 148.190561204144,
|
||||
},
|
||||
'PH3+.ezfio' : {
|
||||
'closed EE 1' : 134.955422390652,
|
||||
'closed EE 2' : 134.955422390858,
|
||||
},
|
||||
'PH4+.ezfio' : {
|
||||
'closed EE 1' : 148.977205459162,
|
||||
'closed EE 2' : 148.977205459179,
|
||||
},
|
||||
'PH-.ezfio' : {
|
||||
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|
||||
'closed EE 2' : 134.321350856672,
|
||||
},
|
||||
'PH.ezfio' : {
|
||||
'closed EE 1' : 122.437412748261,
|
||||
'closed EE 2' : 122.437412748261,
|
||||
},
|
||||
'PS.ezfio' : {
|
||||
'closed EE 1' : 337.399174918842,
|
||||
'closed EE 2' : 337.399174918938,
|
||||
},
|
||||
'S2-.ezfio' : {
|
||||
'closed EE 1' : 366.631145257844,
|
||||
'closed EE 2' : 366.631145257844,
|
||||
},
|
||||
'S2.ezfio' : {
|
||||
'closed EE 1' : 349.393025860671,
|
||||
'closed EE 2' : 349.393025860784,
|
||||
},
|
||||
'S-.ezfio' : {
|
||||
'closed EE 1' : 149.690532122496,
|
||||
'closed EE 2' : 149.690532122496,
|
||||
},
|
||||
'S.ezfio' : {
|
||||
'closed EE 1' : 135.874356777663,
|
||||
'closed EE 2' : 135.874356777663,
|
||||
},
|
||||
'S+.ezfio' : {
|
||||
'closed EE 1' : 122.123776596720,
|
||||
'closed EE 2' : 122.123776596720,
|
||||
},
|
||||
'SH2.ezfio' : {
|
||||
'closed EE 1' : 164.890897641466,
|
||||
'closed EE 2' : 164.890897641466,
|
||||
},
|
||||
'SH2+.ezfio' : {
|
||||
'closed EE 1' : 149.571402805712,
|
||||
'closed EE 2' : 149.571402805712,
|
||||
},
|
||||
'SH3+.ezfio' : {
|
||||
'closed EE 1' : 165.224748502503,
|
||||
'closed EE 2' : 165.224748502756,
|
||||
},
|
||||
'SH-.ezfio' : {
|
||||
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|
||||
'closed EE 2' : 164.234391617021,
|
||||
},
|
||||
'SH.ezfio' : {
|
||||
'closed EE 1' : 149.735566984296,
|
||||
'closed EE 2' : 149.735566984296,
|
||||
},
|
||||
'SH+.ezfio' : {
|
||||
'closed EE 1' : 135.194912694452,
|
||||
'closed EE 2' : 135.194912694452,
|
||||
},
|
||||
'Si2.ezfio' : {
|
||||
'closed EE 1' : 252.009475435566,
|
||||
'closed EE 2' : 252.009475435570,
|
||||
},
|
||||
'SiCl.ezfio' : {
|
||||
'closed EE 1' : 337.589119468281,
|
||||
'closed EE 2' : 337.589119468307,
|
||||
},
|
||||
'Si-.ezfio' : {
|
||||
'closed EE 1' : 100.655245383537,
|
||||
'closed EE 2' : 100.655245383537,
|
||||
},
|
||||
'Si.ezfio' : {
|
||||
'closed EE 1' : 101.074405980382,
|
||||
'closed EE 2' : 101.074405980382,
|
||||
},
|
||||
'SiH2_1A1.ezfio' : {
|
||||
'closed EE 1' : 121.568759037380,
|
||||
'closed EE 2' : 121.568759037380,
|
||||
},
|
||||
'SiH2_3B1.ezfio' : {
|
||||
'closed EE 1' : 109.736371635129,
|
||||
'closed EE 2' : 109.736371635129,
|
||||
},
|
||||
'SiH2-.ezfio' : {
|
||||
'closed EE 1' : 120.013498330342,
|
||||
'closed EE 2' : 120.013498330342,
|
||||
},
|
||||
'SiH3-.ezfio' : {
|
||||
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|
||||
'closed EE 2' : 131.341836161980,
|
||||
},
|
||||
'SiH3.ezfio' : {
|
||||
'closed EE 1' : 120.770564151798,
|
||||
'closed EE 2' : 120.770564151881,
|
||||
},
|
||||
'SiH4.ezfio' : {
|
||||
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|
||||
'closed EE 2' : 132.845853049466,
|
||||
},
|
||||
'SiH4+.ezfio' : {
|
||||
'closed EE 1' : 121.780967188436,
|
||||
'closed EE 2' : 121.780967188695,
|
||||
},
|
||||
'SiH-.ezfio' : {
|
||||
'closed EE 1' : 109.775714662971,
|
||||
'closed EE 2' : 109.775714662958,
|
||||
},
|
||||
'SiH.ezfio' : {
|
||||
'closed EE 1' : 110.756362067243,
|
||||
'closed EE 2' : 110.756362067243,
|
||||
},
|
||||
'SiS.ezfio' : {
|
||||
'closed EE 1' : 324.520272763365,
|
||||
'closed EE 2' : 324.520272763543,
|
||||
},
|
||||
}
|
||||
@ -1,33 +0,0 @@
|
||||
OPENMP =1
|
||||
PROFILE =0
|
||||
DEBUG = 0
|
||||
|
||||
IRPF90+= -I tests
|
||||
|
||||
REF_FILES=$(subst %.irp.f, %.ref, $(wildcard *.irp.f))
|
||||
|
||||
.PHONY: clean executables serial_tests parallel_tests
|
||||
|
||||
all: clean executables serial_tests parallel_tests
|
||||
|
||||
parallel_tests: $(REF_FILES)
|
||||
@echo ; echo " ---- Running parallel tests ----" ; echo
|
||||
@OMP_NUM_THREADS=10 ${QPACKAGE_ROOT}/scripts/run_tests.py
|
||||
|
||||
serial_tests: $(REF_FILES)
|
||||
@echo ; echo " ---- Running serial tests ----" ; echo
|
||||
@OMP_NUM_THREADS=1 ${QPACKAGE_ROOT}/scripts/run_tests.py
|
||||
|
||||
executables: $(wildcard *.irp.f) veryclean
|
||||
$(MAKE) -C ..
|
||||
|
||||
%.ref: $(wildcard $(QPACKAGE_ROOT)/data/inputs/*.md5) executables
|
||||
$(QPACKAGE_ROOT)/scripts/create_test_ref.sh $*
|
||||
|
||||
clean:
|
||||
$(MAKE) -C .. clean
|
||||
|
||||
veryclean:
|
||||
$(MAKE) -C .. veryclean
|
||||
|
||||
|
||||
@ -1,12 +0,0 @@
|
||||
program test_hf
|
||||
implicit none
|
||||
character*(300) :: h
|
||||
print *, 'mo_tot_num : ', mo_tot_num
|
||||
print *, 'alpha : ', elec_alpha_num
|
||||
call bitstring_to_hexa( h, HF_bitmask(1,1), N_int )
|
||||
print *, 'HF_alpha : 0x'//trim(h)
|
||||
print *, 'beta : ', elec_beta_num
|
||||
call bitstring_to_hexa( h, HF_bitmask(1,2), N_int )
|
||||
print *, 'HF_beta : 0x'//trim(h)
|
||||
|
||||
end
|
||||
File diff suppressed because it is too large
Load Diff
@ -1,2 +1,3 @@
|
||||
AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MonoInts MOs Nuclei Output SingleRefMethod Utils Selectors_full
|
||||
AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Selectors_full SingleRefMethod Utils
|
||||
|
||||
|
||||
|
||||
@ -1 +1,2 @@
|
||||
AOs BiInts Bitmask CISD SC2 CISD_selected Dets Electrons Ezfio_files Hartree_Fock MonoInts MOs Nuclei Output Perturbation Selectors_full SingleRefMethod Utils
|
||||
AOs BiInts Bitmask CISD CISD_selected Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Selectors_full SingleRefMethod Utils
|
||||
|
||||
|
||||
@ -1 +1,2 @@
|
||||
AOs BiInts Bitmask CISD Dets Electrons Ezfio_files Hartree_Fock MonoInts MOs Nuclei Output Perturbation SingleRefMethod Utils Selectors_full
|
||||
AOs BiInts Bitmask CISD Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Selectors_full SingleRefMethod Utils
|
||||
|
||||
|
||||
@ -1,2 +1,2 @@
|
||||
AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MonoInts MOs Nuclei Output SingleRefMethod Utils Selectors_full
|
||||
AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Selectors_full SingleRefMethod Utils
|
||||
|
||||
|
||||
@ -1,2 +1,2 @@
|
||||
AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MonoInts MOs Nuclei Output SingleRefMethod Utils Selectors_full
|
||||
AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Selectors_full SingleRefMethod Utils
|
||||
|
||||
|
||||
@ -1,33 +0,0 @@
|
||||
OPENMP =1
|
||||
PROFILE =0
|
||||
DEBUG = 0
|
||||
|
||||
IRPF90+= -I tests
|
||||
|
||||
REF_FILES=$(subst %.irp.f, %.ref, $(wildcard *.irp.f))
|
||||
|
||||
.PHONY: clean executables serial_tests parallel_tests
|
||||
|
||||
all: clean executables serial_tests parallel_tests
|
||||
|
||||
parallel_tests: $(REF_FILES)
|
||||
@echo ; echo " ---- Running parallel tests ----" ; echo
|
||||
@OMP_NUM_THREADS=10 ${QPACKAGE_ROOT}/scripts/run_tests.py
|
||||
|
||||
serial_tests: $(REF_FILES)
|
||||
@echo ; echo " ---- Running serial tests ----" ; echo
|
||||
@OMP_NUM_THREADS=1 ${QPACKAGE_ROOT}/scripts/run_tests.py
|
||||
|
||||
executables: $(wildcard *.irp.f) veryclean
|
||||
$(MAKE) -C ..
|
||||
|
||||
%.ref: $(wildcard $(QPACKAGE_ROOT)/data/inputs/*.md5) executables
|
||||
$(QPACKAGE_ROOT)/scripts/create_test_ref.sh $*
|
||||
|
||||
clean:
|
||||
$(MAKE) -C .. clean
|
||||
|
||||
veryclean:
|
||||
$(MAKE) -C .. veryclean
|
||||
|
||||
|
||||
@ -1,30 +0,0 @@
|
||||
program cisd
|
||||
implicit none
|
||||
integer :: i
|
||||
integer :: nmax
|
||||
double precision, allocatable :: eigvalues(:),eigvectors(:,:)
|
||||
|
||||
N_states=3
|
||||
TOUCH N_states
|
||||
call H_apply_cisd
|
||||
psi_coef = - 1.d-6
|
||||
|
||||
allocate(eigvalues(N_det),eigvectors(N_det,N_states))
|
||||
|
||||
print *, 'N_det : ', N_det
|
||||
! nmax = min(n_det,1000)
|
||||
! call lapack_diag(eigvalues,eigvectors,H_matrix_all_dets,n_det,nmax)
|
||||
! do i=1,nmax
|
||||
! psi_coef(i,1) = eigvectors(i,1)
|
||||
! enddo
|
||||
do i=1,N_states
|
||||
psi_coef(i,i) = 1.d0
|
||||
enddo
|
||||
call davidson_diag(psi_det,psi_coef,eigvalues,size(psi_coef,1),N_det,N_states,N_int,output_CISD)
|
||||
print *, 'HF :', HF_energy
|
||||
print *, 'CISD(1) : ',eigvalues(1) + nuclear_repulsion
|
||||
print *, 'CISD(2) : ',eigvalues(2) + nuclear_repulsion
|
||||
print *, 'CISD(3) : ',eigvalues(3) + nuclear_repulsion
|
||||
deallocate(eigvalues,eigvectors)
|
||||
end
|
||||
|
||||
@ -1 +1,2 @@
|
||||
AOs BiInts Bitmask CISD CISD_selected Dets Electrons Ezfio_files Hartree_Fock MonoInts MOs Nuclei Output Perturbation Selectors_full SingleRefMethod Utils
|
||||
AOs BiInts Bitmask CISD CISD_selected Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Selectors_full SingleRefMethod Utils
|
||||
|
||||
|
||||
@ -1 +1,2 @@
|
||||
AOs BiInts Bitmask CISD Dets Electrons Ezfio_files Hartree_Fock MonoInts MOs Nuclei Output Perturbation SingleRefMethod Utils Selectors_full
|
||||
AOs BiInts Bitmask CISD Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Selectors_full SingleRefMethod Utils
|
||||
|
||||
|
||||
@ -1,33 +0,0 @@
|
||||
OPENMP =1
|
||||
PROFILE =0
|
||||
DEBUG = 0
|
||||
|
||||
IRPF90+= -I tests
|
||||
|
||||
REF_FILES=$(subst %.irp.f, %.ref, $(wildcard *.irp.f))
|
||||
|
||||
.PHONY: clean executables serial_tests parallel_tests
|
||||
|
||||
all: clean executables serial_tests parallel_tests
|
||||
|
||||
parallel_tests: $(REF_FILES)
|
||||
@echo ; echo " ---- Running parallel tests ----" ; echo
|
||||
@OMP_NUM_THREADS=10 ${QPACKAGE_ROOT}/scripts/run_tests.py
|
||||
|
||||
serial_tests: $(REF_FILES)
|
||||
@echo ; echo " ---- Running serial tests ----" ; echo
|
||||
@OMP_NUM_THREADS=1 ${QPACKAGE_ROOT}/scripts/run_tests.py
|
||||
|
||||
executables: $(wildcard *.irp.f) veryclean
|
||||
$(MAKE) -C ..
|
||||
|
||||
%.ref: $(wildcard $(QPACKAGE_ROOT)/data/inputs/*.md5) executables
|
||||
$(QPACKAGE_ROOT)/scripts/create_test_ref.sh $*
|
||||
|
||||
clean:
|
||||
$(MAKE) -C .. clean
|
||||
|
||||
veryclean:
|
||||
$(MAKE) -C .. veryclean
|
||||
|
||||
|
||||
@ -1,68 +0,0 @@
|
||||
program CIS_DT
|
||||
implicit none
|
||||
integer :: i
|
||||
print*,'MP2_dresssing=',mp2_dressing
|
||||
print*,'standard_doubles=',standard_doubles
|
||||
print*,'n_state_CIS=',n_state_CIS
|
||||
print*,'n_core_cis=',n_core_cis
|
||||
print*,'n_act_cis=',n_act_cis
|
||||
print*,''
|
||||
print*,'nuc repulsion E=',nuclear_repulsion
|
||||
if (mp2_dressing==.true.) then
|
||||
print*,'correlation E=',MP2_corr_energy
|
||||
else
|
||||
print*,'correlation E=',EN2_corr_energy
|
||||
endif
|
||||
do i = 1,n_state_CIS
|
||||
print*,''
|
||||
print*,'i = ',i
|
||||
print*,'CIS = ',eigenvalues_CIS(i)+ nuclear_repulsion
|
||||
print*,'CIS(DdT)= ',eigenvalues_CIS_dress_D_dt(i)+ nuclear_repulsion
|
||||
print*,'s2(DdT) = ',s_2_CIS_dress_D_dt(i)
|
||||
print*,'<x> = ',CIS_states_properties(1,i)
|
||||
print*,'<y> = ',CIS_states_properties(2,i)
|
||||
print*,'<z> = ',CIS_states_properties(3,i)
|
||||
print*,'<xx> = ',CIS_states_properties(4,i)
|
||||
print*,'<yy> = ',CIS_states_properties(5,i)
|
||||
print*,'<zz> = ',CIS_states_properties(6,i)
|
||||
print*,''
|
||||
enddo
|
||||
double precision :: delta_E_CIS,delta_E_CIS_DT,convert
|
||||
|
||||
convert = 1.d0
|
||||
print*,'Excitation energies : CIS CIS_DT (Hartree)'
|
||||
do i = 2, n_state_CIS
|
||||
delta_E_CIS = eigenvalues_CIS(i) - eigenvalues_CIS(1)
|
||||
delta_E_CIS_DT = eigenvalues_CIS_dress_D_dt(i) - eigenvalues_CIS_dress_D_dt(1)
|
||||
write(*,'(I3,xxxxxxxxxxxxxxxx,5(F16.5,x))')i,delta_E_CIS*convert,delta_E_CIS_DT*convert
|
||||
enddo
|
||||
|
||||
convert = 27.2114d0
|
||||
print*,'Excitation energies : CIS CIS_DT (eV)'
|
||||
do i = 2, n_state_CIS
|
||||
delta_E_CIS = eigenvalues_CIS(i) - eigenvalues_CIS(1)
|
||||
delta_E_CIS_DT = eigenvalues_CIS_dress_D_dt(i) - eigenvalues_CIS_dress_D_dt(1)
|
||||
write(*,'(I3,xxxxxxxxxxxxxxxx,5(F16.6,x))')i,delta_E_CIS*convert,delta_E_CIS_DT*convert
|
||||
enddo
|
||||
|
||||
|
||||
convert = 219475d0
|
||||
print*,'Excitation energies : CIS CIS_DT (cm-1)'
|
||||
do i = 2, n_state_CIS
|
||||
delta_E_CIS = eigenvalues_CIS(i) - eigenvalues_CIS(1)
|
||||
delta_E_CIS_DT = eigenvalues_CIS_dress_D_dt(i) - eigenvalues_CIS_dress_D_dt(1)
|
||||
write(*,'(I3,xxxxxxxxxxxxxxxx,5(F16.1,x))')i,delta_E_CIS*convert,delta_E_CIS_DT*convert
|
||||
enddo
|
||||
|
||||
convert = 627.51d0
|
||||
print*,'Excitation energies : CIS CIS_DT (Kcal/mol)'
|
||||
do i = 2, n_state_CIS
|
||||
delta_E_CIS = eigenvalues_CIS(i) - eigenvalues_CIS(1)
|
||||
delta_E_CIS_DT = eigenvalues_CIS_dress_D_dt(i) - eigenvalues_CIS_dress_D_dt(1)
|
||||
write(*,'(I3,xxxxxxxxxxxxxxxx,5(F16.5,x))')i,delta_E_CIS*convert,delta_E_CIS_DT*convert
|
||||
enddo
|
||||
|
||||
!if(save_all_dm_cis)then
|
||||
! call save_all_density_matrix
|
||||
!endif
|
||||
end
|
||||
@ -1,68 +0,0 @@
|
||||
program CIS_D
|
||||
implicit none
|
||||
integer :: i
|
||||
print*,'MP2_dresssing=',mp2_dressing
|
||||
print*,'standard_doubles=',standard_doubles
|
||||
print*,'n_state_CIS=',n_state_CIS
|
||||
print*,'n_core_cis=',n_core_cis
|
||||
print*,'n_act_cis=',n_act_cis
|
||||
print*,''
|
||||
print*,'nuc repulsion E=',nuclear_repulsion
|
||||
if (mp2_dressing==.true.) then
|
||||
print*,'correlation E=',MP2_corr_energy
|
||||
else
|
||||
print*,'correlation E=',EN2_corr_energy
|
||||
endif
|
||||
do i = 1,n_state_CIS
|
||||
print*,''
|
||||
print*,'i = ',i
|
||||
print*,'CIS = ',eigenvalues_CIS(i)
|
||||
print*,'CIS(DdT)= ',eigenvalues_CIS_dress_D(i)
|
||||
print*,'s2(DdT) = ',s_2_CIS_dress_D(i)
|
||||
print*,'<x> = ',CIS_states_properties(1,i)
|
||||
print*,'<y> = ',CIS_states_properties(2,i)
|
||||
print*,'<z> = ',CIS_states_properties(3,i)
|
||||
print*,'<xx> = ',CIS_states_properties(4,i)
|
||||
print*,'<yy> = ',CIS_states_properties(5,i)
|
||||
print*,'<zz> = ',CIS_states_properties(6,i)
|
||||
print*,''
|
||||
enddo
|
||||
double precision :: delta_E_CIS,delta_E_CIS_D,convert
|
||||
|
||||
convert = 1.d0
|
||||
print*,'Excitation energies : CIS CIS_D (Hartree)'
|
||||
do i = 2, n_state_CIS
|
||||
delta_E_CIS = eigenvalues_CIS(i) - eigenvalues_CIS(1)
|
||||
delta_E_CIS_D = eigenvalues_CIS_dress_D(i) - eigenvalues_CIS_dress_D(1)
|
||||
write(*,'(I3,xxxxxxxxxxxxxxxx,5(F16.5,x))')i,delta_E_CIS*convert,delta_E_CIS_D*convert
|
||||
enddo
|
||||
|
||||
convert = 27.2114d0
|
||||
print*,'Excitation energies : CIS CIS_D (eV)'
|
||||
do i = 2, n_state_CIS
|
||||
delta_E_CIS = eigenvalues_CIS(i) - eigenvalues_CIS(1)
|
||||
delta_E_CIS_D = eigenvalues_CIS_dress_D(i) - eigenvalues_CIS_dress_D(1)
|
||||
write(*,'(I3,xxxxxxxxxxxxxxxx,5(F16.6,x))')i,delta_E_CIS*convert,delta_E_CIS_D*convert
|
||||
enddo
|
||||
|
||||
|
||||
convert = 219475d0
|
||||
print*,'Excitation energies : CIS CIS_D (cm-1)'
|
||||
do i = 2, n_state_CIS
|
||||
delta_E_CIS = eigenvalues_CIS(i) - eigenvalues_CIS(1)
|
||||
delta_E_CIS_D = eigenvalues_CIS_dress_D(i) - eigenvalues_CIS_dress_D(1)
|
||||
write(*,'(I3,xxxxxxxxxxxxxxxx,5(F16.1,x))')i,delta_E_CIS*convert,delta_E_CIS_D*convert
|
||||
enddo
|
||||
|
||||
convert = 627.51d0
|
||||
print*,'Excitation energies : CIS CIS_D (Kcal/mol)'
|
||||
do i = 2, n_state_CIS
|
||||
delta_E_CIS = eigenvalues_CIS(i) - eigenvalues_CIS(1)
|
||||
delta_E_CIS_D = eigenvalues_CIS_dress_D(i) - eigenvalues_CIS_dress_D(1)
|
||||
write(*,'(I3,xxxxxxxxxxxxxxxx,5(F16.5,x))')i,delta_E_CIS*convert,delta_E_CIS_D*convert
|
||||
enddo
|
||||
|
||||
!if(save_all_dm_cis)then
|
||||
! call save_all_density_matrix
|
||||
!endif
|
||||
end
|
||||
@ -1,17 +0,0 @@
|
||||
program CIS_full
|
||||
implicit none
|
||||
integer :: i
|
||||
provide eigenvalues_CIS
|
||||
call save_cis
|
||||
end
|
||||
subroutine save_cis
|
||||
do i = 1, n_state_cis
|
||||
print*,''
|
||||
print*,'eigenvalues_CIS(i) = ',eigenvalues_CIS(i)+nuclear_repulsion
|
||||
print*,'s2 = ',s_2_CIS(i)
|
||||
enddo
|
||||
call save_wavefunction_general(size_psi_CIS,n_state_cis,psi_CIS,coefs_CIS)
|
||||
|
||||
|
||||
|
||||
end
|
||||
@ -1,359 +0,0 @@
|
||||
|
||||
use bitmasks
|
||||
BEGIN_PROVIDER [integer(bit_kind), psi_CIS,(N_int,2,size_psi_CIS)]
|
||||
&BEGIN_PROVIDER [integer, psi_CIS_holes,(size_psi_CIS)]
|
||||
&BEGIN_PROVIDER [integer, psi_CIS_particl,(size_psi_CIS)]
|
||||
&BEGIN_PROVIDER [integer, psi_CIS_spin,(size_psi_CIS)]
|
||||
&BEGIN_PROVIDER [integer, psi_CIS_adress,(n_core_cis+1:elec_alpha_num,elec_alpha_num+1:n_act_cis)]
|
||||
&BEGIN_PROVIDER [double precision, H_CIS,(size_psi_CIS,size_psi_CIS)]
|
||||
BEGIN_DOC
|
||||
!key of the CIS-matrix
|
||||
END_DOC
|
||||
|
||||
|
||||
implicit none
|
||||
integer :: a !control variable
|
||||
integer :: i,j,k,l !variables for going over the occupied (i,j) and virutal (k,l)
|
||||
integer :: key !key for CIS-matrix
|
||||
integer :: i_hole,j_hole,ispin,l_particle,k_particle
|
||||
double precision :: hij
|
||||
|
||||
|
||||
do a=1,N_int
|
||||
psi_CIS(a,1,1)=ref_bitmask(a,1)
|
||||
psi_CIS(a,2,1)=ref_bitmask(a,2)
|
||||
enddo
|
||||
|
||||
psi_CIS_holes(1) = 0
|
||||
psi_CIS_particl(1) = 0
|
||||
psi_CIS_spin(1) = 0
|
||||
|
||||
!loop on particles: create a particle in k
|
||||
do k=elec_alpha_num+1,n_act_cis
|
||||
|
||||
!loop on holes: destroy a particle in i
|
||||
do i=n_core_cis+1,elec_alpha_num
|
||||
|
||||
!alpha spin
|
||||
ispin=1
|
||||
|
||||
key=2*((k-elec_alpha_num-1)*(elec_alpha_num-n_core_cis) + i-n_core_cis) !index of such an excited determinant in the CIS WF
|
||||
psi_CIS_adress(i,k)=key
|
||||
|
||||
do a=1,N_int
|
||||
psi_CIS(a,1,key)=ref_bitmask(a,1)
|
||||
psi_CIS(a,2,key)=ref_bitmask(a,2)
|
||||
enddo
|
||||
|
||||
j_hole=ishft(i-1,-bit_kind_shift)+1
|
||||
i_hole=i-ishft(j_hole-1,bit_kind_shift)-1
|
||||
|
||||
psi_CIS(j_hole,ispin,key)=ibclr(psi_CIS(j_hole,ispin,key),i_hole)
|
||||
|
||||
l_particle=ishft(k-1,-bit_kind_shift)+1
|
||||
k_particle=k-ishft(l_particle-1,bit_kind_shift)-1
|
||||
|
||||
psi_CIS(l_particle,ispin,key)=ibset(psi_CIS(l_particle,ispin,key),k_particle)
|
||||
|
||||
psi_CIS_holes(key) = i
|
||||
psi_CIS_particl(key) = k
|
||||
psi_CIS_spin(key) = 1
|
||||
|
||||
!beta spin
|
||||
ispin=2
|
||||
|
||||
key=key+1
|
||||
|
||||
do a=1,N_int
|
||||
psi_CIS(a,1,key)=ref_bitmask(a,1)
|
||||
psi_CIS(a,2,key)=ref_bitmask(a,2)
|
||||
enddo
|
||||
|
||||
j_hole=ishft(i-1,-bit_kind_shift)+1
|
||||
i_hole=i-ishft(j_hole-1,bit_kind_shift)-1
|
||||
|
||||
psi_CIS(j_hole,ispin,key)=ibclr(psi_CIS(j_hole,ispin,key),i_hole)
|
||||
|
||||
l_particle=ishft(k-1,-bit_kind_shift)+1
|
||||
k_particle=k-ishft(l_particle-1,bit_kind_shift)-1
|
||||
psi_CIS_holes(key) = i
|
||||
psi_CIS_particl(key) = k
|
||||
psi_CIS_spin(key) = 2
|
||||
|
||||
psi_CIS(l_particle,ispin,key)=ibset(psi_CIS(l_particle,ispin,key),k_particle)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
!Building the CIS-matrix
|
||||
double precision :: diag_H_mat_elem
|
||||
|
||||
do key=1,size_psi_CIS
|
||||
H_CIS(key,key)=diag_H_mat_elem(psi_CIS(1,1,key),N_int)
|
||||
|
||||
do a=key+1,size_psi_CIS
|
||||
call i_H_j(psi_CIS(1,1,a),psi_CIS(1,1,key),N_int,hij)
|
||||
|
||||
H_CIS(key,a)=hij
|
||||
H_CIS(a,key)=hij
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER[double precision, eigenvalues_CIS,(n_state_CIS)]
|
||||
&BEGIN_PROVIDER[double precision, coefs_CIS, (size_psi_CIS,n_state_CIS)]
|
||||
&BEGIN_PROVIDER[double precision, s_2_CIS,(n_state_CIS)]
|
||||
use bitmasks
|
||||
|
||||
BEGIN_DOC
|
||||
!the first states of the CIS matrix
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer :: i,j,k
|
||||
double precision :: eigvalues(size_psi_CIS),eigvectors(size_psi_CIS,size_psi_CIS)
|
||||
double precision :: coefs_tmp(size_psi_CIS)
|
||||
double precision :: s2
|
||||
|
||||
|
||||
!Diagonalisation of CIS-matrix
|
||||
call lapack_diag(eigvalues,eigvectors,H_CIS,size_psi_CIS,size_psi_CIS)
|
||||
|
||||
do i = 1,n_state_CIS
|
||||
eigenvalues_CIS(i) = eigvalues(i)
|
||||
|
||||
do k=1,size_psi_CIS
|
||||
|
||||
if (dabs(eigvectors(k,i)).ge.10.d-2) then
|
||||
write(11,*),'k,i,eigenvectors(k,i)=',k,i,eigvectors(k,i)
|
||||
write(11,*),'hole,particl,spin:',psi_CIS_holes(k),psi_CIS_particl(k),psi_CIS_spin(k)
|
||||
write(11,*),''
|
||||
endif
|
||||
coefs_tmp(k) = eigvectors(k,i)
|
||||
coefs_CIS(k,i)=eigvectors(k,i)
|
||||
enddo
|
||||
call get_s2_u0(psi_CIS,coefs_tmp,size_psi_CIS,size_psi_CIS,s2)
|
||||
s_2_CIS(i) = s2
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [double precision, eigenvalues_CIS_dress_D,(n_state_CIS)]
|
||||
&BEGIN_PROVIDER [double precision, s_2_CIS_dress_D,(n_state_CIS)]
|
||||
&BEGIN_PROVIDER [double precision, eigenvectors_CIS_dress_D,(size_psi_CIS,n_state_CIS)]
|
||||
&BEGIN_PROVIDER [double precision, overlap_D ]
|
||||
use bitmasks
|
||||
|
||||
BEGIN_DOC
|
||||
!The first states of the CIS matrix dressed by the doubles
|
||||
END_DOC
|
||||
implicit none
|
||||
double precision,allocatable :: delta_H_matrix_doub(:,:)
|
||||
double precision,allocatable :: eigvalues(:),eigvectors(:,:)
|
||||
double precision :: overlap,max_overlap,s2
|
||||
integer :: i_overlap,i,j,k
|
||||
allocate (delta_H_matrix_doub(size_psi_CIS,size_psi_CIS))
|
||||
allocate(eigvalues(size_psi_CIS),eigvectors(size_psi_CIS,size_psi_CIS))
|
||||
do i = 1,n_state_CIS
|
||||
call dress_by_doubles(eigenvalues_CIS(i),coefs_CIS(1,i),delta_H_matrix_doub,size_psi_CIS) !dressing of the Doubles
|
||||
do j = 1,size_psi_CIS
|
||||
do k = 1,size_psi_CIS
|
||||
delta_H_matrix_doub(j,k) += H_CIS(j,k)
|
||||
enddo
|
||||
enddo
|
||||
call lapack_diag(eigvalues,eigvectors,delta_H_matrix_doub,size_psi_CIS,size_psi_CIS)
|
||||
|
||||
! state following
|
||||
max_overlap = 0.d0
|
||||
do k = 1, size_psi_CIS
|
||||
overlap = 0.d0
|
||||
do j = 1,size_psi_CIS
|
||||
overlap += eigvectors(j,k)*coefs_CIS(j,i)
|
||||
enddo
|
||||
if(dabs(overlap).gt.max_overlap)then
|
||||
max_overlap = dabs(overlap)
|
||||
i_overlap = k
|
||||
endif
|
||||
! <CIS(i)|state(k)>
|
||||
enddo
|
||||
! print*,'overlap = ',max_overlap
|
||||
overlap_D=max_overlap
|
||||
do k = 1,size_psi_CIS
|
||||
eigenvectors_CIS_dress_D(k,i) = eigvectors(k,i_overlap)
|
||||
if (dabs(eigvectors(k,i_overlap)).ge.10.d-2) then
|
||||
write(12,*),'k,i,eigenvectors(k,i)=',k,i,eigvectors(k,i_overlap)
|
||||
write(12,*),'hole,particl,spin:',psi_CIS_holes(k),psi_CIS_particl(k),psi_CIS_spin(k)
|
||||
write(12,*),''
|
||||
endif
|
||||
enddo
|
||||
call get_s2_u0(psi_CIS,eigenvectors_CIS_dress_D(1,i),size_psi_CIS,size_psi_CIS,s2)
|
||||
s_2_CIS_dress_D(i) = s2
|
||||
eigenvalues_CIS_dress_D(i) = eigvalues(i_overlap)
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
BEGIN_PROVIDER [double precision, eigenvalues_CIS_dress_D_dt,(n_state_CIS)]
|
||||
&BEGIN_PROVIDER [double precision, s_2_CIS_dress_D_dt,(n_state_CIS)]
|
||||
&BEGIN_PROVIDER [double precision, eigenvectors_CIS_dress_D_dt,(size_psi_CIS,n_state_CIS)
|
||||
&BEGIN_PROVIDER [double precision, overlap_Ddt]
|
||||
use bitmasks
|
||||
|
||||
BEGIN_DOC
|
||||
!The first states of the CIS matrix dressed by the doubles and the disconnected triples
|
||||
END_DOC
|
||||
implicit none
|
||||
double precision,allocatable :: delta_H_matrix_doub(:,:)
|
||||
double precision,allocatable :: eigvalues(:),eigvectors(:,:)
|
||||
double precision :: overlap,max_overlap,s2,e_corr
|
||||
integer :: i_overlap,i,j,k
|
||||
allocate (delta_H_matrix_doub(size_psi_CIS,size_psi_CIS))
|
||||
allocate(eigvalues(size_psi_CIS),eigvectors(size_psi_CIS,size_psi_CIS))
|
||||
eigenvalues_CIS_dress_D_dt(1) = eigenvalues_cis(1) + dress_T_discon_array_CIS(1)
|
||||
eigenvectors_CIS_dress_D_dt(1,1) = 1.d0
|
||||
s_2_CIS_dress_D_dt = 0.d0
|
||||
print*,'eigenvalues_CIS_dress_D_dt(i)= ',eigenvalues_CIS_dress_D_dt(1) + nuclear_repulsion
|
||||
do i = 2, size_psi_CIS
|
||||
eigenvectors_CIS_dress_D_dt(i,1) = 0.d0
|
||||
enddo
|
||||
do i = 2,n_state_CIS
|
||||
call dress_by_doubles(eigenvalues_CIS(i),coefs_CIS(1,i),delta_H_matrix_doub,size_psi_CIS) !dressing of the Doubles
|
||||
! delta_H_matrix_doub = 0.d0
|
||||
|
||||
do j = 1,size_psi_CIS
|
||||
do k = 1,size_psi_CIS
|
||||
delta_H_matrix_doub(j,k) += H_CIS(j,k)
|
||||
enddo
|
||||
delta_H_matrix_doub(j,j) += dress_T_discon_array_CIS(j)
|
||||
enddo
|
||||
do j = 2, size_psi_CIS
|
||||
delta_H_matrix_doub(1,j) = 0.d0
|
||||
enddo
|
||||
|
||||
double precision :: accu
|
||||
accu = 0.d0
|
||||
do j = 1, size_psi_CIS
|
||||
do k = 1, size_psi_CIS
|
||||
accu += delta_H_matrix_doub(j,k) * coefs_CIS(j,i) * coefs_CIS(k,i)
|
||||
enddo
|
||||
enddo
|
||||
call lapack_diag(eigvalues,eigvectors,delta_H_matrix_doub,size_psi_CIS,size_psi_CIS)
|
||||
|
||||
! state following
|
||||
max_overlap = 0.d0
|
||||
do k = 1, size_psi_CIS
|
||||
overlap = 0.d0
|
||||
do j = 1,size_psi_CIS
|
||||
overlap += eigvectors(j,k)*coefs_CIS(j,i)
|
||||
enddo
|
||||
if(dabs(overlap).gt.max_overlap)then
|
||||
max_overlap = dabs(overlap)
|
||||
i_overlap = k
|
||||
endif
|
||||
! <CIS(i)|state(k)>
|
||||
enddo
|
||||
print*,i,i_overlap
|
||||
print*,'overlap = ',max_overlap
|
||||
overlap_Ddt=max_overlap
|
||||
do k = 1,size_psi_CIS
|
||||
eigenvectors_CIS_dress_D_dt(k,i) = eigvectors(k,i_overlap)
|
||||
if (dabs(eigvectors(k,i_overlap)).ge.10.d-2) then
|
||||
write(13,*),'k,i,eigenvectors(k,i)=',k,i,eigvectors(k,i_overlap)
|
||||
write(13,*),'hole,particl,spin:',psi_CIS_holes(k),psi_CIS_particl(k),psi_CIS_spin(k)
|
||||
write(13,*),''
|
||||
endif
|
||||
enddo
|
||||
call get_s2_u0(psi_CIS,eigenvectors_CIS_dress_D_dt(1,i),size_psi_CIS,size_psi_CIS,s2)
|
||||
s_2_CIS_dress_D_dt(i) = s2
|
||||
eigenvalues_CIS_dress_D_dt(i) = eigvalues(i_overlap)
|
||||
print*,'eigenvalues_CIS_dress_D_dt(i)= ',eigenvalues_CIS_dress_D_dt(i) + nuclear_repulsion
|
||||
print*,'Perturbative = ',accu+ nuclear_repulsion
|
||||
print*,'eigenvalues_CIS = ',eigenvalues_CIS(i)+ nuclear_repulsion
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
!BEGIN_PROVIDER [double precision, eigenvalues_CIS_dress_tot,(n_state_CIS)]
|
||||
!BEGIN_PROVIDER [double precision, s_2_CIS_dress_tot,(n_state_CIS)]
|
||||
!BEGIN_PROVIDER [double precision, eigenvectors_CIS_dress_tot,(size_psi_CIS,n_state_CIS)]
|
||||
!BEGIN_PROVIDER [double precision, overlap_tot]
|
||||
|
||||
!BEGIN_DOC
|
||||
!!The first states of the CIS matrix dressed by the doubles
|
||||
!END_DOC
|
||||
!implicit none
|
||||
!double precision,allocatable :: delta_H_matrix_doub(:,:)
|
||||
!double precision,allocatable :: eigvalues(:),eigvectors(:,:)
|
||||
!double precision,allocatable :: delta_H_trip(:,:)
|
||||
!double precision :: overlap,max_overlap,s2,average_eigvalue
|
||||
!integer :: i_overlap,i,j,k,m
|
||||
!allocate (delta_H_matrix_doub(size_psi_CIS,size_psi_CIS),delta_H_trip(size_psi_CIS,size_psi_CIS) )
|
||||
!allocate(eigvalues(size_psi_CIS),eigvectors(size_psi_CIS,size_psi_CIS))
|
||||
! do i = 1,n_state_CIS
|
||||
! call dress_by_doubles(eigenvalues_CIS(i),coefs_CIS(1,i),delta_H_matrix_doub,size_psi_CIS) !dressing of the Doubles
|
||||
! call dress_T_con(eigenvalues_CIS(i),delta_H_trip,size_psi_CIS)
|
||||
! do j = 1,size_psi_CIS
|
||||
! do k = 1,size_psi_CIS
|
||||
! delta_H_matrix_doub(j,k) += H_CIS(j,k)
|
||||
! delta_H_matrix_doub(j,k) += delta_H_trip(j,k)
|
||||
! enddo
|
||||
! delta_H_matrix_doub(j,j) += dress_T_discon_array_CIS(j)
|
||||
! enddo
|
||||
! call lapack_diag(eigvalues,eigvectors,delta_H_matrix_doub,size_psi_CIS,size_psi_CIS)
|
||||
! do m=1,n_state_CIS
|
||||
! write(12,*),'m,eigvalues(m)',m,eigvalues(m)
|
||||
! enddo
|
||||
! ! state following
|
||||
! max_overlap = 0.d0
|
||||
! do k = 1, size_psi_CIS
|
||||
! overlap = 0.d0
|
||||
! do j = 1,size_psi_CIS
|
||||
! overlap += eigvectors(j,k)*coefs_CIS(j,i)
|
||||
! enddo
|
||||
! if(dabs(overlap).gt.max_overlap)then
|
||||
! max_overlap = dabs(overlap)
|
||||
! i_overlap = k
|
||||
! endif
|
||||
! ! <CIS(i)|state(k)>
|
||||
! enddo
|
||||
!! print*,'overlap = ',max_overlap
|
||||
! overlap_tot=max_overlap
|
||||
! do k = 1,size_psi_CIS
|
||||
! eigenvectors_CIS_dress_tot(k,i) = eigvectors(k,i_overlap)
|
||||
! enddo
|
||||
! call get_s2_u0(psi_CIS,eigenvectors_CIS_dress_tot(1,i),size_psi_CIS,size_psi_CIS,s2)
|
||||
! s_2_CIS_dress_tot(i) = s2
|
||||
! eigenvalues_CIS_dress_tot(i) = eigvalues(i_overlap)
|
||||
! enddo
|
||||
|
||||
!END_PROVIDER
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
BEGIN_PROVIDER [double precision, diag_elements, (size_psi_CIS)]
|
||||
use bitmasks
|
||||
|
||||
|
||||
BEGIN_DOC
|
||||
!Array of the energy of the CIS determinants ordered in the CIS matrix
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
double precision :: hij
|
||||
integer :: i
|
||||
|
||||
do i = 1, size_psi_CIS
|
||||
call i_H_j(psi_CIS(1,1,i),psi_CIS(1,1,i),N_int,hij)
|
||||
diag_elements(i) = hij
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
@ -1,243 +0,0 @@
|
||||
|
||||
BEGIN_PROVIDER [double precision, EN2_corr_energy]
|
||||
&BEGIN_PROVIDER [double precision, p_imp_EN,(elec_alpha_num+1:n_act_cis)]
|
||||
&BEGIN_PROVIDER [double precision, h_imp_EN,(n_core_cis+1:elec_alpha_num)]
|
||||
&BEGIN_PROVIDER [double precision, hp_imp_EN,(n_core_cis+1:elec_alpha_num,elec_alpha_num+1:n_act_cis)]
|
||||
|
||||
BEGIN_DOC
|
||||
!Calculation of the EN2 correlation energy (EN2_corr_energy)
|
||||
!and calculation of the contribution of the disconnected Triples on the
|
||||
!Singles, via the impossible (p_imp_EN, h_imp_EN, hp_imp_EN)
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer :: i,j,k,l !variables for going over the occupied (i,j) and virutal (k,l)
|
||||
double precision :: direct,exchg,hij !calculating direct, exchange and total contribution
|
||||
double precision :: get_mo_bielec_integral
|
||||
double precision :: e_i,e_k,e_j,e_l !epsilons of i,j,k,l
|
||||
double precision :: delta_e_ik,delta_e_ikj
|
||||
double precision :: delta_e !delta epsilons
|
||||
double precision :: delta_e_tmp,H_jj_total
|
||||
integer, allocatable :: key_in(:,:)
|
||||
integer, allocatable :: key_out(:,:)
|
||||
integer :: ispin1,ispin2,i_ok
|
||||
allocate(key_in(N_int,2))
|
||||
allocate(key_out(N_int,2))
|
||||
|
||||
print*,'EN2_corr_energy'
|
||||
|
||||
EN2_corr_energy=0.d0
|
||||
|
||||
do i=n_core_cis+1,elec_alpha_num
|
||||
h_imp_EN(i)=0.d0
|
||||
do k =elec_beta_num + 1, n_act_cis
|
||||
p_imp_EN(k)=0.d0
|
||||
hp_imp_EN(i,k)=0.d0
|
||||
enddo
|
||||
enddo
|
||||
|
||||
if(EN_2_2)then
|
||||
do i=n_core_cis+1,elec_alpha_num
|
||||
|
||||
e_i=Fock_matrix_diag_mo(i)
|
||||
|
||||
do k=elec_alpha_num+1,n_act_cis
|
||||
|
||||
e_k=Fock_matrix_diag_mo(k)
|
||||
delta_e_ik=e_i-e_k
|
||||
|
||||
!same spin contribution for EN2_corr_energy
|
||||
do j=i+1,elec_alpha_num
|
||||
e_j=Fock_matrix_diag_mo(j)
|
||||
delta_e_ikj=delta_e_ik+e_j
|
||||
|
||||
!same spin contribution for EN2_corr_energy and a part of the contribution to p_imp_EN,h_imp_EN
|
||||
do l=k+1,n_act_cis
|
||||
e_l=Fock_matrix_diag_mo(l)
|
||||
delta_e=delta_e_ikj-e_l
|
||||
delta_e=delta_e-mo_bielec_integral_jj_anti(i,j) - &
|
||||
mo_bielec_integral_jj_anti(k,l)
|
||||
delta_e=delta_e+mo_bielec_integral_jj_anti(i,k) + &
|
||||
mo_bielec_integral_jj_anti(i,l) + &
|
||||
mo_bielec_integral_jj_anti(j,k) + &
|
||||
mo_bielec_integral_jj_anti(j,l)
|
||||
!
|
||||
direct=get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
|
||||
exchg=get_mo_bielec_integral(i,j,l,k,mo_integrals_map)
|
||||
|
||||
hij=(direct-exchg)*(direct-exchg)
|
||||
hij=0.5d0*(-delta_e-dsqrt(delta_e*delta_e+4.d0*hij))
|
||||
|
||||
EN2_corr_energy=EN2_corr_energy+2*hij
|
||||
p_imp_EN(k)=p_imp_EN(k)+hij
|
||||
h_imp_EN(i)=h_imp_EN(i)+hij
|
||||
|
||||
p_imp_EN(l)=p_imp_EN(l)+hij
|
||||
h_imp_EN(j)=h_imp_EN(j)+hij
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
!same spin contribution for hp_imp_EN
|
||||
|
||||
do j=n_core_cis+1,elec_alpha_num
|
||||
if(j==i)cycle
|
||||
e_j=Fock_matrix_diag_mo(j)
|
||||
delta_e_ikj=delta_e_ik+e_j
|
||||
|
||||
do l=elec_alpha_num+1,n_act_cis
|
||||
if(l==k)cycle
|
||||
e_l=Fock_matrix_diag_mo(l)
|
||||
delta_e=delta_e_ikj-e_l
|
||||
delta_e=delta_e-mo_bielec_integral_jj_anti(i,j) - &
|
||||
mo_bielec_integral_jj_anti(k,l)
|
||||
delta_e=delta_e+mo_bielec_integral_jj_anti(i,k) + &
|
||||
mo_bielec_integral_jj_anti(i,l) + &
|
||||
mo_bielec_integral_jj_anti(j,k) + &
|
||||
mo_bielec_integral_jj_anti(j,l)
|
||||
|
||||
direct=get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
|
||||
exchg=get_mo_bielec_integral(i,j,l,k,mo_integrals_map)
|
||||
|
||||
hij=(direct-exchg)*(direct-exchg)
|
||||
hij = 0.5d0 * (-delta_e - dsqrt(delta_e * delta_e + 4.d0 * hij))
|
||||
|
||||
hp_imp_EN(i,k)=hp_imp_EN(i,k)+hij
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
!different spin contribution
|
||||
do j=n_core_cis+1,elec_beta_num
|
||||
e_j=Fock_matrix_diag_mo(j)
|
||||
delta_e_ikj=delta_e_ik+e_j
|
||||
|
||||
do l=elec_beta_num+1,n_act_cis
|
||||
e_l=Fock_matrix_diag_mo(l)
|
||||
delta_e=delta_e_ikj-e_l
|
||||
delta_e=delta_e-mo_bielec_integral_jj(i,j) - &
|
||||
mo_bielec_integral_jj(k,l)
|
||||
delta_e=delta_e+mo_bielec_integral_jj_anti(i,k) + &
|
||||
mo_bielec_integral_jj_anti(j,l) + &
|
||||
mo_bielec_integral_jj(i,l) + &
|
||||
mo_bielec_integral_jj(j,k)
|
||||
direct=get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
|
||||
|
||||
hij=direct*direct
|
||||
hij=0.5d0*(-delta_e-dsqrt(delta_e*delta_e+4.d0*hij))
|
||||
|
||||
EN2_corr_energy=EN2_corr_energy+hij
|
||||
p_imp_EN(k)=p_imp_EN(k)+hij
|
||||
h_imp_EN(i)=h_imp_EN(i)+hij
|
||||
hp_imp_EN(i,k)=hp_imp_EN(i,k)+hij
|
||||
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
else
|
||||
do i=n_core_cis+1,elec_alpha_num
|
||||
|
||||
e_i=Fock_matrix_diag_mo(i)
|
||||
|
||||
do k=elec_alpha_num+1,n_act_cis
|
||||
|
||||
e_k=Fock_matrix_diag_mo(k)
|
||||
delta_e_ik=e_i-e_k
|
||||
|
||||
!same spin contribution for EN2_corr_energy
|
||||
do j=i+1,elec_alpha_num
|
||||
e_j=Fock_matrix_diag_mo(j)
|
||||
delta_e_ikj=delta_e_ik+e_j
|
||||
|
||||
!same spin contribution for EN2_corr_energy and a part of the contribution to p_imp_EN,h_imp_EN
|
||||
do l=k+1,n_act_cis
|
||||
e_l=Fock_matrix_diag_mo(l)
|
||||
delta_e=delta_e_ikj-e_l
|
||||
delta_e=delta_e-mo_bielec_integral_jj_anti(i,j) - &
|
||||
mo_bielec_integral_jj_anti(k,l)
|
||||
delta_e=delta_e+mo_bielec_integral_jj_anti(i,k) + &
|
||||
mo_bielec_integral_jj_anti(i,l) + &
|
||||
mo_bielec_integral_jj_anti(j,k) + &
|
||||
mo_bielec_integral_jj_anti(j,l)
|
||||
!
|
||||
direct=get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
|
||||
exchg=get_mo_bielec_integral(i,j,l,k,mo_integrals_map)
|
||||
|
||||
hij=(direct-exchg)*(direct-exchg)
|
||||
hij=hij/delta_e
|
||||
|
||||
EN2_corr_energy=EN2_corr_energy+2*hij
|
||||
p_imp_EN(k)=p_imp_EN(k)+hij
|
||||
h_imp_EN(i)=h_imp_EN(i)+hij
|
||||
|
||||
p_imp_EN(l)=p_imp_EN(l)+hij
|
||||
h_imp_EN(j)=h_imp_EN(j)+hij
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
!same spin contribution for hp_imp_EN
|
||||
|
||||
do j=n_core_cis+1,elec_alpha_num
|
||||
if(j==i)cycle
|
||||
e_j=Fock_matrix_diag_mo(j)
|
||||
delta_e_ikj=delta_e_ik+e_j
|
||||
|
||||
do l=elec_alpha_num+1,n_act_cis
|
||||
if(l==k)cycle
|
||||
e_l=Fock_matrix_diag_mo(l)
|
||||
delta_e=delta_e_ikj-e_l
|
||||
delta_e=delta_e-mo_bielec_integral_jj_anti(i,j) - &
|
||||
mo_bielec_integral_jj_anti(k,l)
|
||||
delta_e=delta_e+mo_bielec_integral_jj_anti(i,k) + &
|
||||
mo_bielec_integral_jj_anti(i,l) + &
|
||||
mo_bielec_integral_jj_anti(j,k) + &
|
||||
mo_bielec_integral_jj_anti(j,l)
|
||||
|
||||
direct=get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
|
||||
exchg=get_mo_bielec_integral(i,j,l,k,mo_integrals_map)
|
||||
|
||||
hij=(direct-exchg)*(direct-exchg)
|
||||
hij=hij/delta_e
|
||||
|
||||
hp_imp_EN(i,k)=hp_imp_EN(i,k)+hij
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
!different spin contribution
|
||||
do j=n_core_cis+1,elec_beta_num
|
||||
e_j=Fock_matrix_diag_mo(j)
|
||||
delta_e_ikj=delta_e_ik+e_j
|
||||
|
||||
do l=elec_beta_num+1,n_act_cis
|
||||
e_l=Fock_matrix_diag_mo(l)
|
||||
delta_e=delta_e_ikj-e_l
|
||||
delta_e=delta_e-mo_bielec_integral_jj(i,j) - &
|
||||
mo_bielec_integral_jj(k,l)
|
||||
delta_e=delta_e+mo_bielec_integral_jj_anti(i,k) + &
|
||||
mo_bielec_integral_jj_anti(j,l) + &
|
||||
mo_bielec_integral_jj(i,l) + &
|
||||
mo_bielec_integral_jj(j,k)
|
||||
direct=get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
|
||||
|
||||
hij=direct*direct
|
||||
hij=hij/delta_e
|
||||
|
||||
EN2_corr_energy=EN2_corr_energy+hij
|
||||
p_imp_EN(k)=p_imp_EN(k)+hij
|
||||
h_imp_EN(i)=h_imp_EN(i)+hij
|
||||
hp_imp_EN(i,k)=hp_imp_EN(i,k)+hij
|
||||
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
endif
|
||||
|
||||
print*,'EN correlation energy=',EN2_corr_energy
|
||||
print*,'EN correlation energy=',EN2_corr_energy
|
||||
|
||||
END_PROVIDER
|
||||
File diff suppressed because it is too large
Load Diff
@ -1 +0,0 @@
|
||||
AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MonoInts MOs Nuclei Output Utils DensityMatrix
|
||||
@ -1,233 +0,0 @@
|
||||
Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||
* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
|
||||
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
||||
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
|
||||
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
|
||||
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
|
||||
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
* `DensityMatrix <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
`cis_dt <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_DT_lapack.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
`cis_d <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_D_lapack.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
`cis_full <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_full.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
`save_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_full.irp.f#L7>`_
|
||||
Undocumented
|
||||
|
||||
`coefs_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L105>`_
|
||||
the first states of the CIS matrix
|
||||
|
||||
`diag_elements <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L340>`_
|
||||
Array of the energy of the CIS determinants ordered in the CIS matrix
|
||||
|
||||
`eigenvalues_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L104>`_
|
||||
the first states of the CIS matrix
|
||||
|
||||
`eigenvalues_cis_dress_d <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L141>`_
|
||||
The first states of the CIS matrix dressed by the doubles
|
||||
|
||||
`eigenvalues_cis_dress_d_dt <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L198>`_
|
||||
The first states of the CIS matrix dressed by the doubles and the disconnected triples
|
||||
|
||||
`eigenvectors_cis_dress_d <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L143>`_
|
||||
The first states of the CIS matrix dressed by the doubles
|
||||
|
||||
`eigenvectors_cis_dress_d_dt <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L200>`_
|
||||
The first states of the CIS matrix dressed by the doubles and the disconnected triples
|
||||
|
||||
`h_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L8>`_
|
||||
key of the CIS-matrix
|
||||
|
||||
`overlap_d <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L144>`_
|
||||
The first states of the CIS matrix dressed by the doubles
|
||||
|
||||
`overlap_ddt <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L201>`_
|
||||
The first states of the CIS matrix dressed by the doubles and the disconnected triples
|
||||
|
||||
`psi_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L3>`_
|
||||
key of the CIS-matrix
|
||||
|
||||
`psi_cis_adress <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L7>`_
|
||||
key of the CIS-matrix
|
||||
|
||||
`psi_cis_holes <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L4>`_
|
||||
key of the CIS-matrix
|
||||
|
||||
`psi_cis_particl <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L5>`_
|
||||
key of the CIS-matrix
|
||||
|
||||
`psi_cis_spin <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L6>`_
|
||||
key of the CIS-matrix
|
||||
|
||||
`s_2_cis_dress_d <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L142>`_
|
||||
The first states of the CIS matrix dressed by the doubles
|
||||
|
||||
`s_2_cis_dress_d_dt <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L199>`_
|
||||
The first states of the CIS matrix dressed by the doubles and the disconnected triples
|
||||
|
||||
`en2_corr_energy <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/EN2.irp.f#L2>`_
|
||||
Calculation of the EN2 correlation energy (EN2_corr_energy)
|
||||
and calculation of the contribution of the disconnected Triples on the
|
||||
Singles, via the impossible (p_imp_EN, h_imp_EN, hp_imp_EN)
|
||||
|
||||
`h_imp_en <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/EN2.irp.f#L4>`_
|
||||
Calculation of the EN2 correlation energy (EN2_corr_energy)
|
||||
and calculation of the contribution of the disconnected Triples on the
|
||||
Singles, via the impossible (p_imp_EN, h_imp_EN, hp_imp_EN)
|
||||
|
||||
`hp_imp_en <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/EN2.irp.f#L5>`_
|
||||
Calculation of the EN2 correlation energy (EN2_corr_energy)
|
||||
and calculation of the contribution of the disconnected Triples on the
|
||||
Singles, via the impossible (p_imp_EN, h_imp_EN, hp_imp_EN)
|
||||
|
||||
`p_imp_en <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/EN2.irp.f#L3>`_
|
||||
Calculation of the EN2 correlation energy (EN2_corr_energy)
|
||||
and calculation of the contribution of the disconnected Triples on the
|
||||
Singles, via the impossible (p_imp_EN, h_imp_EN, hp_imp_EN)
|
||||
|
||||
`diag_elements_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L157>`_
|
||||
Array of the energy of the CIS determinants sorted by energy and
|
||||
Index in the CIS matrix
|
||||
|
||||
`diag_elements_sorted_index <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L158>`_
|
||||
Array of the energy of the CIS determinants sorted by energy and
|
||||
Index in the CIS matrix
|
||||
|
||||
`dress_by_doubles <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L406>`_
|
||||
Undocumented
|
||||
|
||||
`dress_t_con <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L782>`_
|
||||
Generating all the Triples and, in the loops, the connected Singles
|
||||
|
||||
`dress_t_discon <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L358>`_
|
||||
Calculation of the dressing by the disconnected Triples, via the impossible
|
||||
|
||||
`dress_t_discon_array_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L359>`_
|
||||
Calculation of the dressing by the disconnected Triples, via the impossible
|
||||
|
||||
`eigenvalues_dressed_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L188>`_
|
||||
The first states of the dressed CIS matrix
|
||||
|
||||
`h_imp <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L3>`_
|
||||
Calculation of the MP2 correlation energy (MP2_corr_energy)
|
||||
and calculation of the contribution of the disconnected Triples on the
|
||||
Singles, via the impossible (p_imp, h_imp, hp_imp)
|
||||
|
||||
`hp_imp <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L4>`_
|
||||
Calculation of the MP2 correlation energy (MP2_corr_energy)
|
||||
and calculation of the contribution of the disconnected Triples on the
|
||||
Singles, via the impossible (p_imp, h_imp, hp_imp)
|
||||
|
||||
`mp2_corr_energy <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L1>`_
|
||||
Calculation of the MP2 correlation energy (MP2_corr_energy)
|
||||
and calculation of the contribution of the disconnected Triples on the
|
||||
Singles, via the impossible (p_imp, h_imp, hp_imp)
|
||||
|
||||
`p_imp <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L2>`_
|
||||
Calculation of the MP2 correlation energy (MP2_corr_energy)
|
||||
and calculation of the contribution of the disconnected Triples on the
|
||||
Singles, via the impossible (p_imp, h_imp, hp_imp)
|
||||
|
||||
`size_psi_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L144>`_
|
||||
Definition of the size of the CIS vector
|
||||
|
||||
`get_dm_from_psi <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/density_matrix_suroutine.irp.f#L2>`_
|
||||
Alpha and beta one-body density matrix
|
||||
.br
|
||||
dets_in :: bitsrings corresponding to the determinants in the wave function
|
||||
.br
|
||||
u_in :: coefficients of the wave function
|
||||
.br
|
||||
sze :: number of determinants in the wave function
|
||||
.br
|
||||
dim_in :: physical dimension of the array u_in and dets_in
|
||||
.br
|
||||
Nint :: should be equal to N_int
|
||||
.br
|
||||
dm_alpha :: alpha one body density matrix
|
||||
.br
|
||||
dm_beta :: beta one body density matrix
|
||||
|
||||
`cis_states_properties <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/natural_particl_orbitals.irp.f#L2>`_
|
||||
properties of the natural orbital of the particle of the various n_state_cis eigenvectors of the CIS matrix
|
||||
.br
|
||||
You first build the density matrix of the one eigenvector and you take off the Hartree Fock density matrix
|
||||
.br
|
||||
particl(i,j)(state = k) == dm(i,j)(Hartree Fock) - dm(i,j)(state = k)
|
||||
.br
|
||||
you diagonalize particl(i,j) and the first eigenvector is the natural orbital corresponding to the particl
|
||||
.br
|
||||
that is specific to the excitation in the CIS state
|
||||
.br
|
||||
particle_natural_orb_CIS_properties(i,1) = <phi_i|x|phi_i>
|
||||
.br
|
||||
particle_natural_orb_CIS_properties(i,2) = <phi_i|y|phi_i>
|
||||
.br
|
||||
particle_natural_orb_CIS_properties(i,3) = <phi_i|z|phi_i>
|
||||
.br
|
||||
particle_natural_orb_CIS_properties(i,5) = <phi_i|x^2|phi_i>
|
||||
.br
|
||||
particle_natural_orb_CIS_properties(i,6) = <phi_i|y^2|phi_i>
|
||||
.br
|
||||
particle_natural_orb_CIS_properties(i,7) = <phi_i|z^2|phi_i>
|
||||
.br
|
||||
CIS_states_properties(i,1:6) = the same but for the hole state i
|
||||
|
||||
`get_properties_from_density_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/natural_particl_orbitals.irp.f#L71>`_
|
||||
Undocumented
|
||||
|
||||
`particle_natural_orb_cis_properties <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/natural_particl_orbitals.irp.f#L1>`_
|
||||
properties of the natural orbital of the particle of the various n_state_cis eigenvectors of the CIS matrix
|
||||
.br
|
||||
You first build the density matrix of the one eigenvector and you take off the Hartree Fock density matrix
|
||||
.br
|
||||
particl(i,j)(state = k) == dm(i,j)(Hartree Fock) - dm(i,j)(state = k)
|
||||
.br
|
||||
you diagonalize particl(i,j) and the first eigenvector is the natural orbital corresponding to the particl
|
||||
.br
|
||||
that is specific to the excitation in the CIS state
|
||||
.br
|
||||
particle_natural_orb_CIS_properties(i,1) = <phi_i|x|phi_i>
|
||||
.br
|
||||
particle_natural_orb_CIS_properties(i,2) = <phi_i|y|phi_i>
|
||||
.br
|
||||
particle_natural_orb_CIS_properties(i,3) = <phi_i|z|phi_i>
|
||||
.br
|
||||
particle_natural_orb_CIS_properties(i,5) = <phi_i|x^2|phi_i>
|
||||
.br
|
||||
particle_natural_orb_CIS_properties(i,6) = <phi_i|y^2|phi_i>
|
||||
.br
|
||||
particle_natural_orb_CIS_properties(i,7) = <phi_i|z^2|phi_i>
|
||||
.br
|
||||
CIS_states_properties(i,1:6) = the same but for the hole state i
|
||||
|
||||
`diexcitation <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/repeat_all_doubles.irp.f#L129>`_
|
||||
Undocumented
|
||||
|
||||
`repeat_all_doubles <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/repeat_all_doubles.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
|
||||
@ -1,7 +0,0 @@
|
||||
cis_dressed
|
||||
n_state_cis integer
|
||||
n_core_cis integer
|
||||
n_act_cis integer
|
||||
mp2_dressing logical
|
||||
standard_doubles logical
|
||||
en_2_2 logical
|
||||
@ -1,66 +0,0 @@
|
||||
|
||||
subroutine get_dm_from_psi(dets_in,u_in,sze,dim_in,Nint,dm_alpha,dm_beta)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Alpha and beta one-body density matrix
|
||||
!
|
||||
! dets_in :: bitsrings corresponding to the determinants in the wave function
|
||||
!
|
||||
! u_in :: coefficients of the wave function
|
||||
!
|
||||
! sze :: number of determinants in the wave function
|
||||
!
|
||||
! dim_in :: physical dimension of the array u_in and dets_in
|
||||
!
|
||||
! Nint :: should be equal to N_int
|
||||
!
|
||||
! dm_alpha :: alpha one body density matrix
|
||||
!
|
||||
! dm_beta :: beta one body density matrix
|
||||
END_DOC
|
||||
use bitmasks
|
||||
integer, intent(in) :: sze,dim_in,Nint
|
||||
integer(bit_kind), intent(in) :: dets_in(Nint,2,dim_in)
|
||||
double precision, intent(in) :: u_in(dim_in)
|
||||
double precision, intent(out) :: dm_alpha(mo_tot_num,mo_tot_num)
|
||||
double precision, intent(out) :: dm_beta(mo_tot_num,mo_tot_num)
|
||||
|
||||
integer :: j,k,l
|
||||
integer :: occ(N_int*bit_kind_size,2)
|
||||
double precision :: ck, cl, ckl
|
||||
double precision :: phase
|
||||
integer :: h1,h2,p1,p2,s1,s2, degree
|
||||
integer :: exc(0:2,2,2),n_occ_alpha
|
||||
dm_alpha = 0.d0
|
||||
dm_beta = 0.d0
|
||||
|
||||
do k=1,sze
|
||||
call bitstring_to_list(dets_in(1,1,k), occ(1,1), n_occ_alpha, N_int)
|
||||
call bitstring_to_list(dets_in(1,2,k), occ(1,2), n_occ_alpha, N_int)
|
||||
ck = u_in(k)
|
||||
do l=1,elec_alpha_num
|
||||
j = occ(l,1)
|
||||
dm_alpha(j,j) += ck*ck
|
||||
enddo
|
||||
do l=1,elec_beta_num
|
||||
j = occ(l,2)
|
||||
dm_beta(j,j) += ck*ck
|
||||
enddo
|
||||
do l=1,k-1
|
||||
call get_excitation_degree(dets_in(1,1,k),dets_in(1,1,l),degree,N_int)
|
||||
if (degree /= 1) then
|
||||
cycle
|
||||
endif
|
||||
call get_mono_excitation(dets_in(1,1,k),dets_in(1,1,l),exc,phase,N_int)
|
||||
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
|
||||
ckl = ck * u_in(l) * phase
|
||||
if (s1==1) then
|
||||
dm_alpha(h1,p1) += ckl
|
||||
dm_alpha(p1,h1) += ckl
|
||||
else
|
||||
dm_beta(h1,p1) += ckl
|
||||
dm_beta(p1,h1) += ckl
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
@ -1,92 +0,0 @@
|
||||
BEGIN_PROVIDER [double precision, particle_natural_orb_CIS_properties, (6,n_state_cis)]
|
||||
&BEGIN_PROVIDER [double precision, CIS_states_properties, (6,n_state_cis)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! properties of the natural orbital of the particle of the various n_state_cis eigenvectors of the CIS matrix
|
||||
!
|
||||
! You first build the density matrix of the one eigenvector and you take off the Hartree Fock density matrix
|
||||
!
|
||||
! particl(i,j)(state = k) == dm(i,j)(Hartree Fock) - dm(i,j)(state = k)
|
||||
!
|
||||
! you diagonalize particl(i,j) and the first eigenvector is the natural orbital corresponding to the particl
|
||||
!
|
||||
! that is specific to the excitation in the CIS state
|
||||
!
|
||||
! particle_natural_orb_CIS_properties(i,1) = <phi_i|x|phi_i>
|
||||
!
|
||||
! particle_natural_orb_CIS_properties(i,2) = <phi_i|y|phi_i>
|
||||
!
|
||||
! particle_natural_orb_CIS_properties(i,3) = <phi_i|z|phi_i>
|
||||
!
|
||||
! particle_natural_orb_CIS_properties(i,5) = <phi_i|x^2|phi_i>
|
||||
!
|
||||
! particle_natural_orb_CIS_properties(i,6) = <phi_i|y^2|phi_i>
|
||||
!
|
||||
! particle_natural_orb_CIS_properties(i,7) = <phi_i|z^2|phi_i>
|
||||
!
|
||||
! CIS_states_properties(i,1:6) = the same but for the hole state i
|
||||
END_DOC
|
||||
|
||||
integer :: i,j,k,l
|
||||
double precision :: dm_alpha(mo_tot_num,mo_tot_num)
|
||||
double precision :: dm_beta(mo_tot_num,mo_tot_num)
|
||||
double precision :: dm(mo_tot_num,mo_tot_num)
|
||||
double precision :: eigvalues(mo_tot_num)
|
||||
double precision :: eigvectors(mo_tot_num,mo_tot_num)
|
||||
double precision :: accu_n_elec,c_k
|
||||
|
||||
|
||||
do i = 1, n_state_cis
|
||||
print*,' state cis = ',i
|
||||
call get_dm_from_psi(psi_CIS,coefs_CIS(1,i),size_psi_CIS,size_psi_CIS,N_int,dm_alpha,dm_beta)
|
||||
|
||||
dm = dm_alpha + dm_beta
|
||||
call get_properties_from_density_matrix(dm,CIS_states_properties(1,i))
|
||||
dm = -dm
|
||||
do k = 1, elec_alpha_num
|
||||
dm(k,k) += 1.d0
|
||||
enddo
|
||||
do k = 1, elec_beta_num
|
||||
dm(k,k) += 1.d0
|
||||
enddo
|
||||
call lapack_diag(eigvalues,eigvectors,dm,mo_tot_num,mo_tot_num)
|
||||
accu_n_elec = 0.d0
|
||||
do k = 1, mo_tot_num
|
||||
accu_n_elec += eigvalues(k)
|
||||
enddo
|
||||
do k = 1, mo_tot_num
|
||||
do l = 1, mo_tot_num
|
||||
c_k = eigvectors(k,i) * eigvectors(l,i)
|
||||
particle_natural_orb_CIS_properties(1,i) += c_k * mo_dipole_x(k,l)
|
||||
particle_natural_orb_CIS_properties(2,i) += c_k * mo_dipole_y(k,l)
|
||||
particle_natural_orb_CIS_properties(3,i) += c_k * mo_dipole_z(k,l)
|
||||
particle_natural_orb_CIS_properties(4,i) += c_k * mo_spread_x(k,l)
|
||||
particle_natural_orb_CIS_properties(5,i) += c_k * mo_spread_y(k,l)
|
||||
particle_natural_orb_CIS_properties(6,i) += c_k * mo_spread_z(k,l)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
subroutine get_properties_from_density_matrix(dm,properties)
|
||||
implicit none
|
||||
double precision, intent(in) :: dm(mo_tot_num,mo_tot_num)
|
||||
double precision, intent(out) :: properties(6)
|
||||
integer :: k,l
|
||||
double precision :: c_k
|
||||
do k = 1, 6
|
||||
properties(k) = 0.d0
|
||||
enddo
|
||||
do k = 1, mo_tot_num
|
||||
do l = 1, mo_tot_num
|
||||
c_k = dm(k,l)
|
||||
properties(1) += c_k * mo_dipole_x(k,l)
|
||||
properties(2) += c_k * mo_dipole_y(k,l)
|
||||
properties(3) += c_k * mo_dipole_z(k,l)
|
||||
properties(4) += c_k * mo_spread_x(k,l)
|
||||
properties(5) += c_k * mo_spread_y(k,l)
|
||||
properties(6) += c_k * mo_spread_z(k,l)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end
|
||||
@ -1,40 +0,0 @@
|
||||
BEGIN_SHELL [ /usr/bin/python ]
|
||||
from ezfio_with_default import EZFIO_Provider
|
||||
T = EZFIO_Provider()
|
||||
T.set_type ( "integer" )
|
||||
T.set_name ( "n_state_cis" )
|
||||
T.set_doc ( "Number of states asked for the CIS vector" )
|
||||
T.set_ezfio_dir ( "cis_dressed" )
|
||||
T.set_ezfio_name( "n_state_cis" )
|
||||
T.set_output ( "output_CIS" )
|
||||
print T
|
||||
|
||||
T.set_name ( "n_core_cis" )
|
||||
T.set_doc ( "Number of core orbitals in the dressed CIS" )
|
||||
T.set_ezfio_name( "n_core_cis" )
|
||||
print T
|
||||
|
||||
T.set_name ( "n_act_cis" )
|
||||
T.set_doc ( "Number of active orbitals in the dressed CIS" )
|
||||
T.set_ezfio_name( "n_act_cis" )
|
||||
print T
|
||||
|
||||
T.set_type ( "logical" )
|
||||
T.set_name ( "mp2_dressing" )
|
||||
T.set_doc ( "If true, use MP2 dressing in the dressed CIS" )
|
||||
T.set_ezfio_name( "mp2_dressing" )
|
||||
print T
|
||||
|
||||
T.set_name ( "standard_doubles" )
|
||||
T.set_doc ( "If true, use standard doubles in the dressed CIS" )
|
||||
T.set_ezfio_name( "standard_doubles" )
|
||||
print T
|
||||
|
||||
T.set_name ( "en_2_2" )
|
||||
T.set_doc ( "TODO")
|
||||
T.set_ezfio_name( "en_2_2" )
|
||||
print T
|
||||
|
||||
END_SHELL
|
||||
|
||||
|
||||
@ -1,178 +0,0 @@
|
||||
subroutine repeat_all_doubles(key_in, e_corr)
|
||||
implicit none
|
||||
integer(bit_kind), intent(in) :: key_in(N_int,2)
|
||||
double precision, intent(out) :: e_corr
|
||||
integer :: i,j,k,l
|
||||
integer :: s1,s2
|
||||
integer :: i_ok
|
||||
double precision :: hij,get_mo_bielec_integral,diag_H_mat_elem,delta_e
|
||||
integer(bit_kind) :: key_out(N_int,2)
|
||||
! same spin (alpha)
|
||||
if(mp2_dressing)then
|
||||
s1 = 1
|
||||
e_corr = 0.d0
|
||||
do i = n_core_cis + 1, elec_alpha_num
|
||||
do j = i + 1, elec_alpha_num
|
||||
do k = elec_alpha_num + 1, n_act_cis
|
||||
do l = k+1, n_act_cis
|
||||
! a^+ k(s1) a^+ l(s1) a_j(s1) a_i(s1) |key_in>
|
||||
call diexcitation(i,j,k,l,s1,s1,key_in,key_out,i_ok,N_int)
|
||||
if(i_ok.ne.0)then
|
||||
hij = get_mo_bielec_integral(i,j,k,l,mo_integrals_map) &
|
||||
-get_mo_bielec_integral(i,j,l,k,mo_integrals_map)
|
||||
e_corr += hij*hij/(Fock_matrix_diag_mo(i)+Fock_matrix_diag_mo(j) &
|
||||
-Fock_matrix_diag_mo(l)-Fock_matrix_diag_mo(k))
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
s1 = 2
|
||||
do i = n_core_cis + 1, elec_alpha_num
|
||||
do j = i + 1, elec_alpha_num
|
||||
do k = elec_alpha_num + 1, n_act_cis
|
||||
do l = k+1, n_act_cis
|
||||
! a^+ k(s1) a^+ l(s1) a_j(s1) a_i(s1) |key_in>
|
||||
call diexcitation(i,j,k,l,s1,s1,key_in,key_out,i_ok,N_int)
|
||||
if(i_ok.ne.0)then
|
||||
hij = get_mo_bielec_integral(i,j,k,l,mo_integrals_map) &
|
||||
-get_mo_bielec_integral(i,j,l,k,mo_integrals_map)
|
||||
e_corr += hij*hij/(Fock_matrix_diag_mo(i)+Fock_matrix_diag_mo(j) &
|
||||
-Fock_matrix_diag_mo(l)-Fock_matrix_diag_mo(k))
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
s1 = 1
|
||||
s2 = 2
|
||||
do i = n_core_cis + 1, elec_alpha_num
|
||||
do j = n_core_cis + 1, elec_alpha_num
|
||||
do k = elec_alpha_num + 1, n_act_cis
|
||||
do l = elec_alpha_num + 1, n_act_cis
|
||||
! a^+ k(s1) a^+ l(s1) a_j(s1) a_i(s1) |key_in>
|
||||
call diexcitation(i,j,k,l,s1,s2,key_in,key_out,i_ok,N_int)
|
||||
if(i_ok.ne.0)then
|
||||
hij = get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
|
||||
e_corr += hij*hij/(Fock_matrix_diag_mo(i)+Fock_matrix_diag_mo(j) &
|
||||
-Fock_matrix_diag_mo(l)-Fock_matrix_diag_mo(k))
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
else
|
||||
! same spin (alpha)
|
||||
s1 = 1
|
||||
e_corr = 0.d0
|
||||
do i = n_core_cis + 1, elec_alpha_num
|
||||
do j = i + 1, elec_alpha_num
|
||||
do k = elec_alpha_num + 1, n_act_cis
|
||||
do l = k+1, n_act_cis
|
||||
! a^+ k(s1) a^+ l(s1) a_j(s1) a_i(s1) |key_in>
|
||||
call diexcitation(i,j,k,l,s1,s1,key_in,key_out,i_ok,N_int)
|
||||
if(i_ok.ne.0)then
|
||||
hij = get_mo_bielec_integral(i,j,k,l,mo_integrals_map) &
|
||||
-get_mo_bielec_integral(i,j,l,k,mo_integrals_map)
|
||||
call diexcitation(i,j,k,l,s1,s1,ref_bitmask,key_out,i_ok,N_int)
|
||||
delta_e = HF_energy - diag_H_mat_elem(key_out,N_int)
|
||||
e_corr += hij*hij/delta_e
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
s1 = 2
|
||||
do i = n_core_cis + 1, elec_alpha_num
|
||||
do j = i + 1, elec_alpha_num
|
||||
do k = elec_alpha_num + 1, n_act_cis
|
||||
do l = k+1, n_act_cis
|
||||
! a^+ k(s1) a^+ l(s1) a_j(s1) a_i(s1) |key_in>
|
||||
call diexcitation(i,j,k,l,s1,s1,key_in,key_out,i_ok,N_int)
|
||||
if(i_ok.ne.0)then
|
||||
hij = get_mo_bielec_integral(i,j,k,l,mo_integrals_map) &
|
||||
-get_mo_bielec_integral(i,j,l,k,mo_integrals_map)
|
||||
call diexcitation(i,j,k,l,s1,s1,ref_bitmask,key_out,i_ok,N_int)
|
||||
delta_e = HF_energy - diag_H_mat_elem(key_out,N_int)
|
||||
e_corr += hij*hij/delta_e
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
s1 = 1
|
||||
s2 = 2
|
||||
do i = n_core_cis + 1, elec_alpha_num
|
||||
do j = n_core_cis + 1, elec_alpha_num
|
||||
do k = elec_alpha_num + 1, n_act_cis
|
||||
do l = elec_alpha_num + 1, n_act_cis
|
||||
! a^+ k(s1) a^+ l(s1) a_j(s1) a_i(s1) |key_in>
|
||||
call diexcitation(i,j,k,l,s1,s2,key_in,key_out,i_ok,N_int)
|
||||
if(i_ok.ne.0)then
|
||||
hij = get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
|
||||
call diexcitation(i,j,k,l,s1,s2,ref_bitmask,key_out,i_ok,N_int)
|
||||
delta_e = HF_energy - diag_H_mat_elem(key_out,N_int)
|
||||
e_corr += hij*hij/delta_e
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
endif
|
||||
end
|
||||
|
||||
subroutine diexcitation(i,j,k,l,ispin1,ispin2,key_in,key_out,i_ok,Nint)
|
||||
implicit none
|
||||
use bitmasks
|
||||
! realize the double excitation i-->k (ispin1) + j-->l (ispin2) on key_in
|
||||
! returns key_out and i_ok (i_ok = 0 means not possible, i_ok = 1 means the excitation was possible)
|
||||
integer, intent(in) :: ispin1,ispin2,i,j,k,l,Nint
|
||||
integer(bit_kind), intent(in) :: key_in(Nint,2)
|
||||
integer, intent(out):: i_ok
|
||||
integer(bit_kind), intent(out):: key_out(Nint,2)
|
||||
integer :: k_hole,j_hole,k_particl,j_particl,i_nint,Nelec_alpha,Nelec_beta
|
||||
integer(bit_kind) :: i_test_hole,i_test_particl
|
||||
character*(512) :: output(2)
|
||||
key_out = key_in
|
||||
|
||||
k_hole = ishft(i-1,-bit_kind_shift)+1
|
||||
j_hole = i-ishft(k_hole-1,bit_kind_shift)-1
|
||||
i_test_hole = ibset(0_bit_kind,j_hole)
|
||||
if(iand(key_in(k_hole,ispin1),i_test_hole).ne.i_test_hole)then
|
||||
i_ok = 0
|
||||
return
|
||||
endif
|
||||
key_out(k_hole,ispin1) = ibclr(key_out(k_hole,ispin1),j_hole)
|
||||
k_particl = ishft(k-1,-bit_kind_shift)+1
|
||||
j_particl = k-ishft(k_particl-1,bit_kind_shift)-1
|
||||
i_test_particl= ibset(0_bit_kind,j_particl)
|
||||
if(iand(key_in(k_particl,ispin1),i_test_particl).ne.0_bit_kind)then
|
||||
i_ok = 0
|
||||
return
|
||||
endif
|
||||
key_out(k_particl,ispin1) = ibset(key_out(k_particl,ispin1),j_particl)
|
||||
|
||||
k_hole = ishft(j-1,-bit_kind_shift)+1
|
||||
j_hole = j-ishft(k_hole-1,bit_kind_shift)-1
|
||||
i_test_hole = ibset(0_bit_kind,j_hole)
|
||||
if(iand(key_in(k_hole,ispin2),i_test_hole).ne.i_test_hole)then
|
||||
i_ok = 0
|
||||
return
|
||||
endif
|
||||
key_out(k_hole,ispin2) = ibclr(key_out(k_hole,ispin2),j_hole)
|
||||
k_particl = ishft(l-1,-bit_kind_shift)+1
|
||||
j_particl = l-ishft(k_particl-1,bit_kind_shift)-1
|
||||
i_test_particl = ibset(0_bit_kind,j_particl)
|
||||
if(iand(key_in(k_particl,ispin2),i_test_particl).ne.0_bit_kind)then
|
||||
i_ok = 0
|
||||
return
|
||||
endif
|
||||
key_out(k_particl,ispin2) = ibset(key_out(k_particl,ispin2),j_particl)
|
||||
i_ok = 1
|
||||
end
|
||||
|
||||
@ -248,3 +248,92 @@ end
|
||||
! !TODO DEBUG
|
||||
END_PROVIDER
|
||||
|
||||
subroutine make_s2_eigenfunction
|
||||
implicit none
|
||||
integer :: i,j,k
|
||||
integer :: smax, s
|
||||
integer(bit_kind), allocatable :: d(:,:,:), det_buffer(:,:,:)
|
||||
integer :: N_det_new
|
||||
integer, parameter :: bufsze = 1000
|
||||
logical, external :: is_in_wavefunction
|
||||
|
||||
! !TODO DEBUG
|
||||
! do i=1,N_det
|
||||
! do j=i+1,N_det
|
||||
! s = 0
|
||||
! do k=1,N_int
|
||||
! if((psi_det(k,1,j) /= psi_det(k,1,i)).or. &
|
||||
! (psi_det(k,2,j) /= psi_det(k,2,i))) then
|
||||
! s=1
|
||||
! exit
|
||||
! endif
|
||||
! enddo
|
||||
! if ( s == 0 ) then
|
||||
! print *, 'Error0: det ', j, 'already in wf'
|
||||
! call debug_det(psi_det(1,1,j),N_int)
|
||||
! stop
|
||||
! endif
|
||||
! enddo
|
||||
! enddo
|
||||
! !TODO DEBUG
|
||||
|
||||
allocate (d(N_int,2,1), det_buffer(N_int,2,bufsze) )
|
||||
smax = 1
|
||||
N_det_new = 0
|
||||
|
||||
do i=1,N_occ_pattern
|
||||
call occ_pattern_to_dets_size(psi_occ_pattern(1,1,i),s,elec_alpha_num,N_int)
|
||||
s += 1
|
||||
if (s > smax) then
|
||||
deallocate(d)
|
||||
allocate ( d(N_int,2,s) )
|
||||
smax = s
|
||||
endif
|
||||
call occ_pattern_to_dets(psi_occ_pattern(1,1,i),d,s,elec_alpha_num,N_int)
|
||||
do j=1,s
|
||||
if (.not. is_in_wavefunction( d(1,1,j), N_int, N_det)) then
|
||||
N_det_new += 1
|
||||
do k=1,N_int
|
||||
det_buffer(k,1,N_det_new) = d(k,1,j)
|
||||
det_buffer(k,2,N_det_new) = d(k,2,j)
|
||||
enddo
|
||||
if (N_det_new == bufsze) then
|
||||
call fill_H_apply_buffer_no_selection(bufsze,det_buffer,N_int,0)
|
||||
N_det_new = 0
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
|
||||
if (N_det_new > 0) then
|
||||
call fill_H_apply_buffer_no_selection(N_det_new,det_buffer,N_int,0)
|
||||
call copy_H_apply_buffer_to_wf
|
||||
SOFT_TOUCH N_det psi_coef psi_det
|
||||
endif
|
||||
|
||||
deallocate(d,det_buffer)
|
||||
|
||||
|
||||
! !TODO DEBUG
|
||||
! do i=1,N_det
|
||||
! do j=i+1,N_det
|
||||
! s = 0
|
||||
! do k=1,N_int
|
||||
! if((psi_det(k,1,j) /= psi_det(k,1,i)).or. &
|
||||
! (psi_det(k,2,j) /= psi_det(k,2,i))) then
|
||||
! s=1
|
||||
! exit
|
||||
! endif
|
||||
! enddo
|
||||
! if ( s == 0 ) then
|
||||
! print *, 'Error : det ', j, 'already in wf at ', i
|
||||
! call debug_det(psi_det(1,1,j),N_int)
|
||||
! stop
|
||||
! endif
|
||||
! enddo
|
||||
! enddo
|
||||
! !TODO DEBUG
|
||||
call write_int(output_dets,N_det_new, 'Added deteminants for S^2')
|
||||
|
||||
end
|
||||
|
||||
|
||||
@ -1,32 +0,0 @@
|
||||
OPENMP =1
|
||||
PROFILE =0
|
||||
DEBUG = 0
|
||||
|
||||
IRPF90+= -I tests
|
||||
|
||||
REF_FILES=$(subst %.irp.f, %.ref, $(wildcard *.irp.f))
|
||||
|
||||
.PHONY: clean executables serial_tests parallel_tests
|
||||
|
||||
all: clean executables serial_tests parallel_tests
|
||||
|
||||
parallel_tests: $(REF_FILES)
|
||||
@echo ; echo " ---- Running parallel tests ----" ; echo
|
||||
@OMP_NUM_THREADS=10 ${QPACKAGE_ROOT}/scripts/run_tests.py
|
||||
|
||||
serial_tests: $(REF_FILES)
|
||||
@echo ; echo " ---- Running serial tests ----" ; echo
|
||||
@OMP_NUM_THREADS=1 ${QPACKAGE_ROOT}/scripts/run_tests.py
|
||||
|
||||
executables: $(wildcard *.irp.f) veryclean
|
||||
$(MAKE) -C ..
|
||||
|
||||
%.ref: $(wildcard $(QPACKAGE_ROOT)/data/inputs/*.md5) executables
|
||||
$(QPACKAGE_ROOT)/scripts/create_test_ref.sh $*
|
||||
|
||||
clean:
|
||||
$(MAKE) -C .. clean
|
||||
|
||||
veryclean:
|
||||
$(MAKE) -C .. veryclean
|
||||
|
||||
@ -1,6 +0,0 @@
|
||||
program test_number_electrons
|
||||
implicit none
|
||||
print *, 'elec_alpha_num :', elec_alpha_num
|
||||
print *, 'elec_beta_num :', elec_beta_num
|
||||
print *, 'elec_num :', elec_num
|
||||
end
|
||||
File diff suppressed because it is too large
Load Diff
@ -1,32 +0,0 @@
|
||||
OPENMP =1
|
||||
PROFILE =0
|
||||
DEBUG = 0
|
||||
|
||||
IRPF90+= -I tests
|
||||
|
||||
REF_FILES=$(subst %.irp.f, %.ref, $(wildcard *.irp.f))
|
||||
|
||||
.PHONY: clean executables serial_tests parallel_tests
|
||||
|
||||
all: clean executables serial_tests parallel_tests
|
||||
|
||||
parallel_tests: $(REF_FILES)
|
||||
@echo ; echo " ---- Running parallel tests ----" ; echo
|
||||
@OMP_NUM_THREADS=10 ${QPACKAGE_ROOT}/scripts/run_tests.py
|
||||
|
||||
serial_tests: $(REF_FILES)
|
||||
@echo ; echo " ---- Running serial tests ----" ; echo
|
||||
@OMP_NUM_THREADS=1 ${QPACKAGE_ROOT}/scripts/run_tests.py
|
||||
|
||||
executables: $(wildcard *.irp.f) veryclean
|
||||
$(MAKE) -C ..
|
||||
|
||||
%.ref: $(wildcard $(QPACKAGE_ROOT)/data/inputs/*.md5) executables
|
||||
$(QPACKAGE_ROOT)/scripts/create_test_ref.sh $*
|
||||
|
||||
clean:
|
||||
$(MAKE) -C .. clean
|
||||
|
||||
veryclean:
|
||||
$(MAKE) -C .. veryclean
|
||||
|
||||
@ -1,21 +0,0 @@
|
||||
program test_number_electrons
|
||||
implicit none
|
||||
integer :: i
|
||||
i = len(ezfio_filename)
|
||||
do while (ezfio_filename(i:i) == ' ')
|
||||
i -= 1
|
||||
if (i == 0) then
|
||||
stop 1
|
||||
endif
|
||||
enddo
|
||||
i -= 1
|
||||
do while (ezfio_filename(i:i) /= '/')
|
||||
i -= 1
|
||||
if (i == 0) then
|
||||
stop 1
|
||||
endif
|
||||
enddo
|
||||
i += 1
|
||||
print *, 'f : ','"'//trim(ezfio_filename(i:))//'"'
|
||||
|
||||
end
|
||||
@ -1,635 +0,0 @@
|
||||
data = {
|
||||
'AlCl.ezfio' : {
|
||||
'f' : "AlCl.ezfio",
|
||||
},
|
||||
'Al.ezfio' : {
|
||||
'f' : "Al.ezfio",
|
||||
},
|
||||
'Al+.ezfio' : {
|
||||
'f' : "Al+.ezfio",
|
||||
},
|
||||
'AlH2.ezfio' : {
|
||||
'f' : "AlH2.ezfio",
|
||||
},
|
||||
'AlH3.ezfio' : {
|
||||
'f' : "AlH3.ezfio",
|
||||
},
|
||||
'AlH.ezfio' : {
|
||||
'f' : "AlH.ezfio",
|
||||
},
|
||||
'BCl.ezfio' : {
|
||||
'f' : "BCl.ezfio",
|
||||
},
|
||||
'BeCl.ezfio' : {
|
||||
'f' : "BeCl.ezfio",
|
||||
},
|
||||
'Be.ezfio' : {
|
||||
'f' : "Be.ezfio",
|
||||
},
|
||||
'Be+.ezfio' : {
|
||||
'f' : "Be+.ezfio",
|
||||
},
|
||||
'BeF.ezfio' : {
|
||||
'f' : "BeF.ezfio",
|
||||
},
|
||||
'BeH2.ezfio' : {
|
||||
'f' : "BeH2.ezfio",
|
||||
},
|
||||
'BeH.ezfio' : {
|
||||
'f' : "BeH.ezfio",
|
||||
},
|
||||
'BeO.ezfio' : {
|
||||
'f' : "BeO.ezfio",
|
||||
},
|
||||
'BeOH.ezfio' : {
|
||||
'f' : "BeOH.ezfio",
|
||||
},
|
||||
'BeS.ezfio' : {
|
||||
'f' : "BeS.ezfio",
|
||||
},
|
||||
'B.ezfio' : {
|
||||
'f' : "B.ezfio",
|
||||
},
|
||||
'B+.ezfio' : {
|
||||
'f' : "B+.ezfio",
|
||||
},
|
||||
'BH2.ezfio' : {
|
||||
'f' : "BH2.ezfio",
|
||||
},
|
||||
'BH3.ezfio' : {
|
||||
'f' : "BH3.ezfio",
|
||||
},
|
||||
'BH.ezfio' : {
|
||||
'f' : "BH.ezfio",
|
||||
},
|
||||
'BO.ezfio' : {
|
||||
'f' : "BO.ezfio",
|
||||
},
|
||||
'BS.ezfio' : {
|
||||
'f' : "BS.ezfio",
|
||||
},
|
||||
'C2.ezfio' : {
|
||||
'f' : "C2.ezfio",
|
||||
},
|
||||
'C2H2.ezfio' : {
|
||||
'f' : "C2H2.ezfio",
|
||||
},
|
||||
'C2H2+.ezfio' : {
|
||||
'f' : "C2H2+.ezfio",
|
||||
},
|
||||
'C2H3.ezfio' : {
|
||||
'f' : "C2H3.ezfio",
|
||||
},
|
||||
'C2H3+.ezfio' : {
|
||||
'f' : "C2H3+.ezfio",
|
||||
},
|
||||
'C2H4.ezfio' : {
|
||||
'f' : "C2H4.ezfio",
|
||||
},
|
||||
'C2H4+.ezfio' : {
|
||||
'f' : "C2H4+.ezfio",
|
||||
},
|
||||
'C2H5.ezfio' : {
|
||||
'f' : "C2H5.ezfio",
|
||||
},
|
||||
'C2H6.ezfio' : {
|
||||
'f' : "C2H6.ezfio",
|
||||
},
|
||||
'C2H.ezfio' : {
|
||||
'f' : "C2H.ezfio",
|
||||
},
|
||||
'CCl.ezfio' : {
|
||||
'f' : "CCl.ezfio",
|
||||
},
|
||||
'C-.ezfio' : {
|
||||
'f' : "C-.ezfio",
|
||||
},
|
||||
'C.ezfio' : {
|
||||
'f' : "C.ezfio",
|
||||
},
|
||||
'C+.ezfio' : {
|
||||
'f' : "C+.ezfio",
|
||||
},
|
||||
'CF.ezfio' : {
|
||||
'f' : "CF.ezfio",
|
||||
},
|
||||
'CH2_1A1.ezfio' : {
|
||||
'f' : "CH2_1A1.ezfio",
|
||||
},
|
||||
'CH2_3B1.ezfio' : {
|
||||
'f' : "CH2_3B1.ezfio",
|
||||
},
|
||||
'CH2-.ezfio' : {
|
||||
'f' : "CH2-.ezfio",
|
||||
},
|
||||
'CH3-.ezfio' : {
|
||||
'f' : "CH3-.ezfio",
|
||||
},
|
||||
'CH3.ezfio' : {
|
||||
'f' : "CH3.ezfio",
|
||||
},
|
||||
'CH4.ezfio' : {
|
||||
'f' : "CH4.ezfio",
|
||||
},
|
||||
'CH4+.ezfio' : {
|
||||
'f' : "CH4+.ezfio",
|
||||
},
|
||||
'CH-.ezfio' : {
|
||||
'f' : "CH-.ezfio",
|
||||
},
|
||||
'CH.ezfio' : {
|
||||
'f' : "CH.ezfio",
|
||||
},
|
||||
'Cl2-.ezfio' : {
|
||||
'f' : "Cl2-.ezfio",
|
||||
},
|
||||
'Cl2.ezfio' : {
|
||||
'f' : "Cl2.ezfio",
|
||||
},
|
||||
'Cl2+.ezfio' : {
|
||||
'f' : "Cl2+.ezfio",
|
||||
},
|
||||
'Cl-.ezfio' : {
|
||||
'f' : "Cl-.ezfio",
|
||||
},
|
||||
'Cl.ezfio' : {
|
||||
'f' : "Cl.ezfio",
|
||||
},
|
||||
'Cl+.ezfio' : {
|
||||
'f' : "Cl+.ezfio",
|
||||
},
|
||||
'ClH2+.ezfio' : {
|
||||
'f' : "ClH2+.ezfio",
|
||||
},
|
||||
'ClH.ezfio' : {
|
||||
'f' : "ClH.ezfio",
|
||||
},
|
||||
'ClH+.ezfio' : {
|
||||
'f' : "ClH+.ezfio",
|
||||
},
|
||||
'ClS.ezfio' : {
|
||||
'f' : "ClS.ezfio",
|
||||
},
|
||||
'ClSiH3.ezfio' : {
|
||||
'f' : "ClSiH3.ezfio",
|
||||
},
|
||||
'CN-.ezfio' : {
|
||||
'f' : "CN-.ezfio",
|
||||
},
|
||||
'CN.ezfio' : {
|
||||
'f' : "CN.ezfio",
|
||||
},
|
||||
'CO2.ezfio' : {
|
||||
'f' : "CO2.ezfio",
|
||||
},
|
||||
'CO.ezfio' : {
|
||||
'f' : "CO.ezfio",
|
||||
},
|
||||
'CO+.ezfio' : {
|
||||
'f' : "CO+.ezfio",
|
||||
},
|
||||
'COS.ezfio' : {
|
||||
'f' : "COS.ezfio",
|
||||
},
|
||||
'CP.ezfio' : {
|
||||
'f' : "CP.ezfio",
|
||||
},
|
||||
'CS2.ezfio' : {
|
||||
'f' : "CS2.ezfio",
|
||||
},
|
||||
'CS.ezfio' : {
|
||||
'f' : "CS.ezfio",
|
||||
},
|
||||
'CS+.ezfio' : {
|
||||
'f' : "CS+.ezfio",
|
||||
},
|
||||
'CSi.ezfio' : {
|
||||
'f' : "CSi.ezfio",
|
||||
},
|
||||
'F2.ezfio' : {
|
||||
'f' : "F2.ezfio",
|
||||
},
|
||||
'FAl.ezfio' : {
|
||||
'f' : "FAl.ezfio",
|
||||
},
|
||||
'FCl.ezfio' : {
|
||||
'f' : "FCl.ezfio",
|
||||
},
|
||||
'FCl+.ezfio' : {
|
||||
'f' : "FCl+.ezfio",
|
||||
},
|
||||
'F-.ezfio' : {
|
||||
'f' : "F-.ezfio",
|
||||
},
|
||||
'F.ezfio' : {
|
||||
'f' : "F.ezfio",
|
||||
},
|
||||
'F+.ezfio' : {
|
||||
'f' : "F+.ezfio",
|
||||
},
|
||||
'FH.ezfio' : {
|
||||
'f' : "FH.ezfio",
|
||||
},
|
||||
'FH+.ezfio' : {
|
||||
'f' : "FH+.ezfio",
|
||||
},
|
||||
'FMg.ezfio' : {
|
||||
'f' : "FMg.ezfio",
|
||||
},
|
||||
'FNa.ezfio' : {
|
||||
'f' : "FNa.ezfio",
|
||||
},
|
||||
'FP.ezfio' : {
|
||||
'f' : "FP.ezfio",
|
||||
},
|
||||
'FS.ezfio' : {
|
||||
'f' : "FS.ezfio",
|
||||
},
|
||||
'FSi.ezfio' : {
|
||||
'f' : "FSi.ezfio",
|
||||
},
|
||||
'FSiH3.ezfio' : {
|
||||
'f' : "FSiH3.ezfio",
|
||||
},
|
||||
'H2CNH.ezfio' : {
|
||||
'f' : "H2CNH.ezfio",
|
||||
},
|
||||
'H2CO.ezfio' : {
|
||||
'f' : "H2CO.ezfio",
|
||||
},
|
||||
'H2CPH.ezfio' : {
|
||||
'f' : "H2CPH.ezfio",
|
||||
},
|
||||
'H2CS.ezfio' : {
|
||||
'f' : "H2CS.ezfio",
|
||||
},
|
||||
'H2.ezfio' : {
|
||||
'f' : "H2.ezfio",
|
||||
},
|
||||
'H2NNH2.ezfio' : {
|
||||
'f' : "H2NNH2.ezfio",
|
||||
},
|
||||
'H2PPH2.ezfio' : {
|
||||
'f' : "H2PPH2.ezfio",
|
||||
},
|
||||
'H3CCl.ezfio' : {
|
||||
'f' : "H3CCl.ezfio",
|
||||
},
|
||||
'H3CF.ezfio' : {
|
||||
'f' : "H3CF.ezfio",
|
||||
},
|
||||
'H3CNH2.ezfio' : {
|
||||
'f' : "H3CNH2.ezfio",
|
||||
},
|
||||
'H3COH.ezfio' : {
|
||||
'f' : "H3COH.ezfio",
|
||||
},
|
||||
'H3CSH.ezfio' : {
|
||||
'f' : "H3CSH.ezfio",
|
||||
},
|
||||
'H3SiSiH3.ezfio' : {
|
||||
'f' : "H3SiSiH3.ezfio",
|
||||
},
|
||||
'HBO.ezfio' : {
|
||||
'f' : "HBO.ezfio",
|
||||
},
|
||||
'HBS.ezfio' : {
|
||||
'f' : "HBS.ezfio",
|
||||
},
|
||||
'HCF.ezfio' : {
|
||||
'f' : "HCF.ezfio",
|
||||
},
|
||||
'HCN.ezfio' : {
|
||||
'f' : "HCN.ezfio",
|
||||
},
|
||||
'HCO.ezfio' : {
|
||||
'f' : "HCO.ezfio",
|
||||
},
|
||||
'HCP.ezfio' : {
|
||||
'f' : "HCP.ezfio",
|
||||
},
|
||||
'H.ezfio' : {
|
||||
'f' : "H.ezfio",
|
||||
},
|
||||
'HNO.ezfio' : {
|
||||
'f' : "HNO.ezfio",
|
||||
},
|
||||
'HOCl.ezfio' : {
|
||||
'f' : "HOCl.ezfio",
|
||||
},
|
||||
'HOF.ezfio' : {
|
||||
'f' : "HOF.ezfio",
|
||||
},
|
||||
'HOMg.ezfio' : {
|
||||
'f' : "HOMg.ezfio",
|
||||
},
|
||||
'HONa.ezfio' : {
|
||||
'f' : "HONa.ezfio",
|
||||
},
|
||||
'HOO.ezfio' : {
|
||||
'f' : "HOO.ezfio",
|
||||
},
|
||||
'HOOH.ezfio' : {
|
||||
'f' : "HOOH.ezfio",
|
||||
},
|
||||
'HSSH.ezfio' : {
|
||||
'f' : "HSSH.ezfio",
|
||||
},
|
||||
'Li2.ezfio' : {
|
||||
'f' : "Li2.ezfio",
|
||||
},
|
||||
'LiCl.ezfio' : {
|
||||
'f' : "LiCl.ezfio",
|
||||
},
|
||||
'Li.ezfio' : {
|
||||
'f' : "Li.ezfio",
|
||||
},
|
||||
'Li+.ezfio' : {
|
||||
'f' : "Li+.ezfio",
|
||||
},
|
||||
'LiF.ezfio' : {
|
||||
'f' : "LiF.ezfio",
|
||||
},
|
||||
'LiH.ezfio' : {
|
||||
'f' : "LiH.ezfio",
|
||||
},
|
||||
'LiN.ezfio' : {
|
||||
'f' : "LiN.ezfio",
|
||||
},
|
||||
'LiO.ezfio' : {
|
||||
'f' : "LiO.ezfio",
|
||||
},
|
||||
'LiOH.ezfio' : {
|
||||
'f' : "LiOH.ezfio",
|
||||
},
|
||||
'MgCl.ezfio' : {
|
||||
'f' : "MgCl.ezfio",
|
||||
},
|
||||
'Mg.ezfio' : {
|
||||
'f' : "Mg.ezfio",
|
||||
},
|
||||
'Mg+.ezfio' : {
|
||||
'f' : "Mg+.ezfio",
|
||||
},
|
||||
'MgH.ezfio' : {
|
||||
'f' : "MgH.ezfio",
|
||||
},
|
||||
'MgS.ezfio' : {
|
||||
'f' : "MgS.ezfio",
|
||||
},
|
||||
'N2.ezfio' : {
|
||||
'f' : "N2.ezfio",
|
||||
},
|
||||
'N2+.ezfio' : {
|
||||
'f' : "N2+.ezfio",
|
||||
},
|
||||
'Na2.ezfio' : {
|
||||
'f' : "Na2.ezfio",
|
||||
},
|
||||
'NaCl.ezfio' : {
|
||||
'f' : "NaCl.ezfio",
|
||||
},
|
||||
'Na.ezfio' : {
|
||||
'f' : "Na.ezfio",
|
||||
},
|
||||
'Na+.ezfio' : {
|
||||
'f' : "Na+.ezfio",
|
||||
},
|
||||
'NaH.ezfio' : {
|
||||
'f' : "NaH.ezfio",
|
||||
},
|
||||
'N.ezfio' : {
|
||||
'f' : "N.ezfio",
|
||||
},
|
||||
'N+.ezfio' : {
|
||||
'f' : "N+.ezfio",
|
||||
},
|
||||
'NF.ezfio' : {
|
||||
'f' : "NF.ezfio",
|
||||
},
|
||||
'NH2-.ezfio' : {
|
||||
'f' : "NH2-.ezfio",
|
||||
},
|
||||
'NH2.ezfio' : {
|
||||
'f' : "NH2.ezfio",
|
||||
},
|
||||
'NH3.ezfio' : {
|
||||
'f' : "NH3.ezfio",
|
||||
},
|
||||
'NH3+.ezfio' : {
|
||||
'f' : "NH3+.ezfio",
|
||||
},
|
||||
'NH4+.ezfio' : {
|
||||
'f' : "NH4+.ezfio",
|
||||
},
|
||||
'NH-.ezfio' : {
|
||||
'f' : "NH-.ezfio",
|
||||
},
|
||||
'NH.ezfio' : {
|
||||
'f' : "NH.ezfio",
|
||||
},
|
||||
'NO-.ezfio' : {
|
||||
'f' : "NO-.ezfio",
|
||||
},
|
||||
'NO.ezfio' : {
|
||||
'f' : "NO.ezfio",
|
||||
},
|
||||
'NP.ezfio' : {
|
||||
'f' : "NP.ezfio",
|
||||
},
|
||||
'NS.ezfio' : {
|
||||
'f' : "NS.ezfio",
|
||||
},
|
||||
'NSi.ezfio' : {
|
||||
'f' : "NSi.ezfio",
|
||||
},
|
||||
'O2Cl.ezfio' : {
|
||||
'f' : "O2Cl.ezfio",
|
||||
},
|
||||
'O2-.ezfio' : {
|
||||
'f' : "O2-.ezfio",
|
||||
},
|
||||
'O2.ezfio' : {
|
||||
'f' : "O2.ezfio",
|
||||
},
|
||||
'O2+.ezfio' : {
|
||||
'f' : "O2+.ezfio",
|
||||
},
|
||||
'O2S.ezfio' : {
|
||||
'f' : "O2S.ezfio",
|
||||
},
|
||||
'O2Si.ezfio' : {
|
||||
'f' : "O2Si.ezfio",
|
||||
},
|
||||
'O3.ezfio' : {
|
||||
'f' : "O3.ezfio",
|
||||
},
|
||||
'OCl.ezfio' : {
|
||||
'f' : "OCl.ezfio",
|
||||
},
|
||||
'O-.ezfio' : {
|
||||
'f' : "O-.ezfio",
|
||||
},
|
||||
'O.ezfio' : {
|
||||
'f' : "O.ezfio",
|
||||
},
|
||||
'O+.ezfio' : {
|
||||
'f' : "O+.ezfio",
|
||||
},
|
||||
'OH2.ezfio' : {
|
||||
'f' : "OH2.ezfio",
|
||||
},
|
||||
'OH2+.ezfio' : {
|
||||
'f' : "OH2+.ezfio",
|
||||
},
|
||||
'OH3+.ezfio' : {
|
||||
'f' : "OH3+.ezfio",
|
||||
},
|
||||
'OH-.ezfio' : {
|
||||
'f' : "OH-.ezfio",
|
||||
},
|
||||
'OH.ezfio' : {
|
||||
'f' : "OH.ezfio",
|
||||
},
|
||||
'OH+.ezfio' : {
|
||||
'f' : "OH+.ezfio",
|
||||
},
|
||||
'OMg.ezfio' : {
|
||||
'f' : "OMg.ezfio",
|
||||
},
|
||||
'ONa.ezfio' : {
|
||||
'f' : "ONa.ezfio",
|
||||
},
|
||||
'OP-.ezfio' : {
|
||||
'f' : "OP-.ezfio",
|
||||
},
|
||||
'OP.ezfio' : {
|
||||
'f' : "OP.ezfio",
|
||||
},
|
||||
'OPH.ezfio' : {
|
||||
'f' : "OPH.ezfio",
|
||||
},
|
||||
'OS.ezfio' : {
|
||||
'f' : "OS.ezfio",
|
||||
},
|
||||
'OSi.ezfio' : {
|
||||
'f' : "OSi.ezfio",
|
||||
},
|
||||
'P2.ezfio' : {
|
||||
'f' : "P2.ezfio",
|
||||
},
|
||||
'P2+.ezfio' : {
|
||||
'f' : "P2+.ezfio",
|
||||
},
|
||||
'PCl.ezfio' : {
|
||||
'f' : "PCl.ezfio",
|
||||
},
|
||||
'P-.ezfio' : {
|
||||
'f' : "P-.ezfio",
|
||||
},
|
||||
'P.ezfio' : {
|
||||
'f' : "P.ezfio",
|
||||
},
|
||||
'PH2-.ezfio' : {
|
||||
'f' : "PH2-.ezfio",
|
||||
},
|
||||
'PH2.ezfio' : {
|
||||
'f' : "PH2.ezfio",
|
||||
},
|
||||
'PH2+.ezfio' : {
|
||||
'f' : "PH2+.ezfio",
|
||||
},
|
||||
'PH3.ezfio' : {
|
||||
'f' : "PH3.ezfio",
|
||||
},
|
||||
'PH3+.ezfio' : {
|
||||
'f' : "PH3+.ezfio",
|
||||
},
|
||||
'PH4+.ezfio' : {
|
||||
'f' : "PH4+.ezfio",
|
||||
},
|
||||
'PH-.ezfio' : {
|
||||
'f' : "PH-.ezfio",
|
||||
},
|
||||
'PH.ezfio' : {
|
||||
'f' : "PH.ezfio",
|
||||
},
|
||||
'PS.ezfio' : {
|
||||
'f' : "PS.ezfio",
|
||||
},
|
||||
'S2-.ezfio' : {
|
||||
'f' : "S2-.ezfio",
|
||||
},
|
||||
'S2.ezfio' : {
|
||||
'f' : "S2.ezfio",
|
||||
},
|
||||
'S-.ezfio' : {
|
||||
'f' : "S-.ezfio",
|
||||
},
|
||||
'S.ezfio' : {
|
||||
'f' : "S.ezfio",
|
||||
},
|
||||
'S+.ezfio' : {
|
||||
'f' : "S+.ezfio",
|
||||
},
|
||||
'SH2.ezfio' : {
|
||||
'f' : "SH2.ezfio",
|
||||
},
|
||||
'SH2+.ezfio' : {
|
||||
'f' : "SH2+.ezfio",
|
||||
},
|
||||
'SH3+.ezfio' : {
|
||||
'f' : "SH3+.ezfio",
|
||||
},
|
||||
'SH-.ezfio' : {
|
||||
'f' : "SH-.ezfio",
|
||||
},
|
||||
'SH.ezfio' : {
|
||||
'f' : "SH.ezfio",
|
||||
},
|
||||
'SH+.ezfio' : {
|
||||
'f' : "SH+.ezfio",
|
||||
},
|
||||
'Si2.ezfio' : {
|
||||
'f' : "Si2.ezfio",
|
||||
},
|
||||
'SiCl.ezfio' : {
|
||||
'f' : "SiCl.ezfio",
|
||||
},
|
||||
'Si-.ezfio' : {
|
||||
'f' : "Si-.ezfio",
|
||||
},
|
||||
'Si.ezfio' : {
|
||||
'f' : "Si.ezfio",
|
||||
},
|
||||
'SiH2_1A1.ezfio' : {
|
||||
'f' : "SiH2_1A1.ezfio",
|
||||
},
|
||||
'SiH2_3B1.ezfio' : {
|
||||
'f' : "SiH2_3B1.ezfio",
|
||||
},
|
||||
'SiH2-.ezfio' : {
|
||||
'f' : "SiH2-.ezfio",
|
||||
},
|
||||
'SiH3-.ezfio' : {
|
||||
'f' : "SiH3-.ezfio",
|
||||
},
|
||||
'SiH3.ezfio' : {
|
||||
'f' : "SiH3.ezfio",
|
||||
},
|
||||
'SiH4.ezfio' : {
|
||||
'f' : "SiH4.ezfio",
|
||||
},
|
||||
'SiH4+.ezfio' : {
|
||||
'f' : "SiH4+.ezfio",
|
||||
},
|
||||
'SiH-.ezfio' : {
|
||||
'f' : "SiH-.ezfio",
|
||||
},
|
||||
'SiH.ezfio' : {
|
||||
'f' : "SiH.ezfio",
|
||||
},
|
||||
'SiS.ezfio' : {
|
||||
'f' : "SiS.ezfio",
|
||||
},
|
||||
}
|
||||
@ -1,33 +0,0 @@
|
||||
OPENMP =1
|
||||
PROFILE =0
|
||||
DEBUG = 0
|
||||
|
||||
IRPF90+= -I tests
|
||||
|
||||
REF_FILES=$(subst %.irp.f, %.ref, $(wildcard *.irp.f))
|
||||
|
||||
.PHONY: clean executables serial_tests parallel_tests
|
||||
|
||||
all: clean executables serial_tests parallel_tests
|
||||
|
||||
parallel_tests: $(REF_FILES)
|
||||
@echo ; echo " ---- Running parallel tests ----" ; echo
|
||||
@OMP_NUM_THREADS=10 ${QPACKAGE_ROOT}/scripts/run_tests.py
|
||||
|
||||
serial_tests: $(REF_FILES)
|
||||
@echo ; echo " ---- Running serial tests ----" ; echo
|
||||
@OMP_NUM_THREADS=1 ${QPACKAGE_ROOT}/scripts/run_tests.py
|
||||
|
||||
executables: $(wildcard *.irp.f) veryclean
|
||||
$(MAKE) -C ..
|
||||
|
||||
%.ref: $(wildcard $(QPACKAGE_ROOT)/data/inputs/*.md5) executables
|
||||
$(QPACKAGE_ROOT)/scripts/create_test_ref.sh $*
|
||||
|
||||
clean:
|
||||
$(MAKE) -C .. clean
|
||||
|
||||
veryclean:
|
||||
$(MAKE) -C .. veryclean
|
||||
|
||||
|
||||
@ -1,33 +0,0 @@
|
||||
OPENMP =1
|
||||
PROFILE =0
|
||||
DEBUG = 0
|
||||
|
||||
IRPF90+= -I tests
|
||||
|
||||
REF_FILES=$(subst %.irp.f, %.ref, $(wildcard *.irp.f))
|
||||
|
||||
.PHONY: clean executables serial_tests parallel_tests
|
||||
|
||||
all: clean executables serial_tests parallel_tests
|
||||
|
||||
parallel_tests: $(REF_FILES)
|
||||
@echo ; echo " ---- Running parallel tests ----" ; echo
|
||||
@OMP_NUM_THREADS=10 ${QPACKAGE_ROOT}/scripts/run_tests.py
|
||||
|
||||
serial_tests: $(REF_FILES)
|
||||
@echo ; echo " ---- Running serial tests ----" ; echo
|
||||
@OMP_NUM_THREADS=1 ${QPACKAGE_ROOT}/scripts/run_tests.py
|
||||
|
||||
executables: $(wildcard *.irp.f) veryclean
|
||||
$(MAKE) -C ..
|
||||
|
||||
%.ref: $(wildcard $(QPACKAGE_ROOT)/data/inputs/*.md5) executables
|
||||
$(QPACKAGE_ROOT)/scripts/create_test_ref.sh $*
|
||||
|
||||
clean:
|
||||
$(MAKE) -C .. clean
|
||||
|
||||
veryclean:
|
||||
$(MAKE) -C .. veryclean
|
||||
|
||||
|
||||
@ -1,9 +0,0 @@
|
||||
program test
|
||||
implicit none
|
||||
print *, 'HF energy :', HF_energy
|
||||
print *, 'ref_bitmask_energy :', ref_bitmask_energy
|
||||
print *, 'mono_elec_ref_bitmask_energy :', mono_elec_ref_bitmask_energy
|
||||
print *, 'kinetic_ref_bitmask_energy :', kinetic_ref_bitmask_energy
|
||||
print *, 'nucl_elec_ref_bitmask_energy :', nucl_elec_ref_bitmask_energy
|
||||
print *, 'bi_elec_ref_bitmask_energy :', bi_elec_ref_bitmask_energy
|
||||
end
|
||||
File diff suppressed because it is too large
Load Diff
@ -1,33 +0,0 @@
|
||||
OPENMP =1
|
||||
PROFILE =0
|
||||
DEBUG = 0
|
||||
|
||||
IRPF90+= -I tests
|
||||
|
||||
REF_FILES=$(subst %.irp.f, %.ref, $(wildcard *.irp.f))
|
||||
|
||||
.PHONY: clean executables serial_tests parallel_tests
|
||||
|
||||
all: clean executables serial_tests parallel_tests
|
||||
|
||||
parallel_tests: $(REF_FILES)
|
||||
@echo ; echo " ---- Running parallel tests ----" ; echo
|
||||
@OMP_NUM_THREADS=10 ${QPACKAGE_ROOT}/scripts/run_tests.py
|
||||
|
||||
serial_tests: $(REF_FILES)
|
||||
@echo ; echo " ---- Running serial tests ----" ; echo
|
||||
@OMP_NUM_THREADS=1 ${QPACKAGE_ROOT}/scripts/run_tests.py
|
||||
|
||||
executables: $(wildcard *.irp.f) veryclean
|
||||
$(MAKE) -C ..
|
||||
|
||||
%.ref: $(wildcard $(QPACKAGE_ROOT)/data/inputs/*.md5) executables
|
||||
$(QPACKAGE_ROOT)/scripts/create_test_ref.sh $*
|
||||
|
||||
clean:
|
||||
$(MAKE) -C .. clean
|
||||
|
||||
veryclean:
|
||||
$(MAKE) -C .. veryclean
|
||||
|
||||
|
||||
@ -1 +1,2 @@
|
||||
AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MonoInts MOs Nuclei Output Perturbation Utils Selectors_full SingleRefMethod
|
||||
AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Selectors_full SingleRefMethod Utils
|
||||
|
||||
|
||||
@ -1,33 +0,0 @@
|
||||
OPENMP =1
|
||||
PROFILE =0
|
||||
DEBUG = 0
|
||||
|
||||
IRPF90+= -I tests
|
||||
|
||||
REF_FILES=$(subst %.irp.f, %.ref, $(wildcard *.irp.f))
|
||||
|
||||
.PHONY: clean executables serial_tests parallel_tests
|
||||
|
||||
all: clean executables serial_tests parallel_tests
|
||||
|
||||
parallel_tests: $(REF_FILES)
|
||||
@echo ; echo " ---- Running parallel tests ----" ; echo
|
||||
@OMP_NUM_THREADS=10 ${QPACKAGE_ROOT}/scripts/run_tests.py
|
||||
|
||||
serial_tests: $(REF_FILES)
|
||||
@echo ; echo " ---- Running serial tests ----" ; echo
|
||||
@OMP_NUM_THREADS=1 ${QPACKAGE_ROOT}/scripts/run_tests.py
|
||||
|
||||
executables: $(wildcard *.irp.f) veryclean
|
||||
$(MAKE) -C ..
|
||||
|
||||
%.ref: $(wildcard $(QPACKAGE_ROOT)/data/inputs/*.md5) executables
|
||||
$(QPACKAGE_ROOT)/scripts/create_test_ref.sh $*
|
||||
|
||||
clean:
|
||||
$(MAKE) -C .. clean
|
||||
|
||||
veryclean:
|
||||
$(MAKE) -C .. veryclean
|
||||
|
||||
|
||||
@ -1,3 +1,7 @@
|
||||
.PHONY: default
|
||||
|
||||
default: all .gitignore
|
||||
|
||||
# Required EZFIO version
|
||||
EZFIO_VERSION=1.1
|
||||
|
||||
@ -144,22 +148,15 @@ ifneq ( $(PWD), $($(QPACKAGE_ROOT)/src))
|
||||
include irpf90.make
|
||||
endif
|
||||
|
||||
# Check that there is no file named test.irp.f
|
||||
ifeq (test.irp.f, $(wildcard test.irp.f))
|
||||
$(info -------------------- Error --------------------)
|
||||
$(info Having a file named test.irp.f is not allowed)
|
||||
$(info because 'make test' should run the tests.)
|
||||
$(info -----------------------------------------------)
|
||||
$(error )
|
||||
endif
|
||||
|
||||
test:
|
||||
DEBUG=1 make -j 1 -C tests
|
||||
|
||||
# Dummy rule to enable to force recompilation
|
||||
FORCE:
|
||||
|
||||
clena: clean
|
||||
|
||||
vercylean: veryclean
|
||||
|
||||
.gitignore:
|
||||
$(QPACKAGE_ROOT)/scripts/create_gitignore.sh
|
||||
|
||||
|
||||
# Frequent typos
|
||||
clena: clean
|
||||
veryclena: veryclean
|
||||
|
||||
@ -1 +1 @@
|
||||
AOs Electrons Ezfio_files MonoInts MOs Nuclei Output Utils
|
||||
AOs Electrons Ezfio_files MOs Nuclei Output Utils
|
||||
|
||||
4
src/Molden/README.rst
Normal file
4
src/Molden/README.rst
Normal file
@ -0,0 +1,4 @@
|
||||
=============
|
||||
Molden Module
|
||||
=============
|
||||
|
||||
@ -1,29 +0,0 @@
|
||||
IRPF90+= -I tests
|
||||
|
||||
REF_FILES=$(subst %.irp.f, %.ref, $(wildcard *.irp.f))
|
||||
|
||||
.PHONY: clean executables serial_tests parallel_tests
|
||||
|
||||
all: clean executables serial_tests parallel_tests
|
||||
|
||||
parallel_tests: $(REF_FILES)
|
||||
@echo ; echo " ---- Running parallel tests ----" ; echo
|
||||
@OMP_NUM_THREADS=10 ${QPACKAGE_ROOT}/scripts/run_tests.py
|
||||
|
||||
serial_tests: $(REF_FILES)
|
||||
@echo ; echo " ---- Running serial tests ----" ; echo
|
||||
@OMP_NUM_THREADS=1 ${QPACKAGE_ROOT}/scripts/run_tests.py
|
||||
|
||||
executables: $(wildcard *.irp.f) veryclean
|
||||
$(MAKE) -C ..
|
||||
|
||||
%.ref: $(wildcard $(QPACKAGE_ROOT)/data/inputs/*.md5) executables
|
||||
$(QPACKAGE_ROOT)/scripts/create_test_ref.sh $*
|
||||
|
||||
clean:
|
||||
$(MAKE) -C .. clean
|
||||
|
||||
veryclean:
|
||||
$(MAKE) -C .. veryclean
|
||||
|
||||
|
||||
@ -1,12 +0,0 @@
|
||||
program test ao_kin
|
||||
implicit none
|
||||
integer :: i, j
|
||||
do i=1,ao_num
|
||||
do j=1,i
|
||||
if (abs(ao_kinetic_integral(i,j)) > 1.d-9) then
|
||||
print '(I4,A,I4,2x,A, 2x,e16.8)' , i,',',j, ' : ', ao_kinetic_integral(i,j)
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -1,12 +0,0 @@
|
||||
program test ao_mono
|
||||
implicit none
|
||||
integer :: i, j
|
||||
do i=1,ao_num
|
||||
do j=1,i
|
||||
if (abs(ao_overlap(i,j)) > 1.d-9) then
|
||||
print '(I4,A,I4,2x,A, 2x,e16.8)' , i,',',j, ' : ', ao_overlap(i,j)
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -1,12 +0,0 @@
|
||||
program test ao_pot
|
||||
implicit none
|
||||
integer :: i, j
|
||||
do i=1,ao_num
|
||||
do j=1,i
|
||||
if (abs(ao_nucl_elec_integral(i,j)) > 1.d-9) then
|
||||
print '(I4,A,I4,2x,A, 2x,e16.8)' , i,',',j, ' : ', ao_nucl_elec_integral(i,j)
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -1,12 +0,0 @@
|
||||
program test mo_kin
|
||||
implicit none
|
||||
integer :: i, j
|
||||
do i=1,mo_tot_num
|
||||
do j=1,i
|
||||
if (abs(mo_kinetic_integral(i,j)) > 1.d-9) then
|
||||
print '(I4,A,I4,2x,A, 2x,e16.8)' , i,',',j, ' : ', mo_kinetic_integral(i,j)
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -1,20 +0,0 @@
|
||||
program test mo_mono
|
||||
implicit none
|
||||
integer :: i, j
|
||||
integer :: ortho
|
||||
ortho = 1
|
||||
do i=1,mo_tot_num
|
||||
do j=1,i-1
|
||||
if (abs(mo_overlap(i,j)) > 1.d-9) then
|
||||
print '(I4,A,I4,2x,A, 2x,e16.8)' , i,',',j, ' : ', ao_overlap(i,j)
|
||||
ortho = 0
|
||||
endif
|
||||
enddo
|
||||
if (abs(1.d0-mo_overlap(i,j)) > 1.d-9) then
|
||||
print '(I4,A,I4,2x,A, 2x,e16.8)' , i,',',j, ' : ', ao_overlap(i,j)
|
||||
ortho = 0
|
||||
endif
|
||||
enddo
|
||||
print *, 'Orthonormal : ', ortho
|
||||
end
|
||||
|
||||
@ -1,635 +0,0 @@
|
||||
data = {
|
||||
'AlCl.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'Al.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'Al+.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'AlH2.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'AlH3.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'AlH.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'BCl.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'BeCl.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'Be.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'Be+.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'BeF.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'BeH2.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'BeH.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'BeO.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'BeOH.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'BeS.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'B.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'B+.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'BH2.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'BH3.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'BH.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'BO.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'BS.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'C2.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'C2H2.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'C2H2+.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'C2H3.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'C2H3+.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'C2H4.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'C2H4+.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'C2H5.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'C2H6.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'C2H.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'CCl.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'C-.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'C.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'C+.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'CF.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'CH2_1A1.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'CH2_3B1.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'CH2-.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'CH3-.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'CH3.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'CH4.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'CH4+.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'CH-.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'CH.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'Cl2-.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'Cl2.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'Cl2+.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'Cl-.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'Cl.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'Cl+.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'ClH2+.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'ClH.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'ClH+.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'ClS.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'ClSiH3.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'CN-.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'CN.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'CO2.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'CO.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'CO+.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'COS.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'CP.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'CS2.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'CS.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'CS+.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'CSi.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'F2.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'FAl.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'FCl.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'FCl+.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'F-.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'F.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'F+.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'FH.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'FH+.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'FMg.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'FNa.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'FP.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'FS.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'FSi.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'FSiH3.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'H2CNH.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'H2CO.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'H2CPH.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'H2CS.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'H2.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'H2NNH2.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'H2PPH2.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'H3CCl.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'H3CF.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'H3CNH2.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'H3COH.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'H3CSH.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'H3SiSiH3.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'HBO.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'HBS.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'HCF.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'HCN.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'HCO.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'HCP.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'H.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'HNO.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'HOCl.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'HOF.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'HOMg.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'HONa.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'HOO.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'HOOH.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'HSSH.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'Li2.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'LiCl.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'Li.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'Li+.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'LiF.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'LiH.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'LiN.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'LiO.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'LiOH.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'MgCl.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'Mg.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'Mg+.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'MgH.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'MgS.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'N2.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'N2+.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'Na2.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'NaCl.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'Na.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'Na+.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'NaH.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'N.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'N+.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'NF.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'NH2-.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'NH2.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'NH3.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'NH3+.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'NH4+.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'NH-.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'NH.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'NO-.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'NO.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'NP.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'NS.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'NSi.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'O2Cl.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'O2-.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'O2.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'O2+.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'O2S.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'O2Si.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'O3.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'OCl.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'O-.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'O.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'O+.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'OH2.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'OH2+.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'OH3+.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'OH-.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'OH.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'OH+.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'OMg.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'ONa.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'OP-.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'OP.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'OPH.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'OS.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'OSi.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'P2.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'P2+.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'PCl.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'P-.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'P.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'PH2-.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'PH2.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'PH2+.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'PH3.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'PH3+.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'PH4+.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'PH-.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'PH.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'PS.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'S2-.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'S2.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'S-.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'S.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'S+.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'SH2.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'SH2+.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'SH3+.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'SH-.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'SH.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'SH+.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'Si2.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'SiCl.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'Si-.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'Si.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'SiH2_1A1.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'SiH2_3B1.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'SiH2-.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'SiH3-.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'SiH3.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'SiH4.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'SiH4+.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'SiH-.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'SiH.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
'SiS.ezfio' : {
|
||||
'Orthonormal' : 1,
|
||||
},
|
||||
}
|
||||
@ -1,12 +0,0 @@
|
||||
program test mo_pot
|
||||
implicit none
|
||||
integer :: i, j
|
||||
do i=1,mo_tot_num
|
||||
do j=1,i
|
||||
if (abs(mo_nucl_elec_integral(i,j)) > 1.d-9) then
|
||||
print '(I4,A,I4,2x,A, 2x,e16.8)' , i,',',j, ' : ', mo_nucl_elec_integral(i,j)
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -1,3 +1 @@
|
||||
AOs BiInts Bitmask Dets Electrons Ezfio_files Full_CI Generators_full Hartree_Fock MOGuess MonoInts MOs Nuclei Output Selectors_full Utils
|
||||
|
||||
|
||||
AOs BiInts Bitmask Dets Electrons Ezfio_files Full_CI Generators_full Hartree_Fock MOGuess MonoInts MOs Nuclei Output Selectors_full Utils Molden
|
||||
|
||||
@ -1,33 +0,0 @@
|
||||
OPENMP =1
|
||||
PROFILE =0
|
||||
DEBUG = 0
|
||||
|
||||
IRPF90+= -I tests
|
||||
|
||||
REF_FILES=$(subst %.irp.f, %.ref, $(wildcard *.irp.f))
|
||||
|
||||
.PHONY: clean executables serial_tests parallel_tests
|
||||
|
||||
all: clean executables serial_tests parallel_tests
|
||||
|
||||
parallel_tests: $(REF_FILES)
|
||||
@echo ; echo " ---- Running parallel tests ----" ; echo
|
||||
@OMP_NUM_THREADS=10 ${QPACKAGE_ROOT}/scripts/run_tests.py
|
||||
|
||||
serial_tests: $(REF_FILES)
|
||||
@echo ; echo " ---- Running serial tests ----" ; echo
|
||||
@OMP_NUM_THREADS=1 ${QPACKAGE_ROOT}/scripts/run_tests.py
|
||||
|
||||
executables: $(wildcard *.irp.f) veryclean
|
||||
$(MAKE) -C ..
|
||||
|
||||
%.ref: $(wildcard $(QPACKAGE_ROOT)/data/inputs/*.md5) executables
|
||||
$(QPACKAGE_ROOT)/scripts/create_test_ref.sh $*
|
||||
|
||||
clean:
|
||||
$(MAKE) -C .. clean
|
||||
|
||||
veryclean:
|
||||
$(MAKE) -C .. veryclean
|
||||
|
||||
|
||||
@ -1,4 +0,0 @@
|
||||
program nucl_rep
|
||||
implicit none
|
||||
print *, 'nuclear_repulsion : ', nuclear_repulsion
|
||||
end program
|
||||
@ -1,635 +0,0 @@
|
||||
data = {
|
||||
'AlCl.ezfio' : {
|
||||
'nuclear_repulsion' : 53.8264171154573,
|
||||
},
|
||||
'Al.ezfio' : {
|
||||
'nuclear_repulsion' : 0.000000000000000E+000,
|
||||
},
|
||||
'Al+.ezfio' : {
|
||||
'nuclear_repulsion' : 0.000000000000000E+000,
|
||||
},
|
||||
'AlH2.ezfio' : {
|
||||
'nuclear_repulsion' : 8.75018136627833,
|
||||
},
|
||||
'AlH3.ezfio' : {
|
||||
'nuclear_repulsion' : 13.5648754609241,
|
||||
},
|
||||
'AlH.ezfio' : {
|
||||
'nuclear_repulsion' : 4.11171133644134,
|
||||
},
|
||||
'BCl.ezfio' : {
|
||||
'nuclear_repulsion' : 25.7868865246804,
|
||||
},
|
||||
'BeCl.ezfio' : {
|
||||
'nuclear_repulsion' : 19.8379474789128,
|
||||
},
|
||||
'Be.ezfio' : {
|
||||
'nuclear_repulsion' : 0.000000000000000E+000,
|
||||
},
|
||||
'Be+.ezfio' : {
|
||||
'nuclear_repulsion' : 0.000000000000000E+000,
|
||||
},
|
||||
'BeF.ezfio' : {
|
||||
'nuclear_repulsion' : 13.9104643767798,
|
||||
},
|
||||
'BeH2.ezfio' : {
|
||||
'nuclear_repulsion' : 3.38195986203008,
|
||||
},
|
||||
'BeH.ezfio' : {
|
||||
'nuclear_repulsion' : 1.56862975841115,
|
||||
},
|
||||
'BeO.ezfio' : {
|
||||
'nuclear_repulsion' : 12.7522192695233,
|
||||
},
|
||||
'BeOH.ezfio' : {
|
||||
'nuclear_repulsion' : 17.4134832711231,
|
||||
},
|
||||
'BeS.ezfio' : {
|
||||
'nuclear_repulsion' : 19.3505564712604,
|
||||
},
|
||||
'B.ezfio' : {
|
||||
'nuclear_repulsion' : 0.000000000000000E+000,
|
||||
},
|
||||
'B+.ezfio' : {
|
||||
'nuclear_repulsion' : 0.000000000000000E+000,
|
||||
},
|
||||
'BH2.ezfio' : {
|
||||
'nuclear_repulsion' : 4.68444160214275,
|
||||
},
|
||||
'BH3.ezfio' : {
|
||||
'nuclear_repulsion' : 7.41726181517049,
|
||||
},
|
||||
'BH.ezfio' : {
|
||||
'nuclear_repulsion' : 2.12486849100546,
|
||||
},
|
||||
'BO.ezfio' : {
|
||||
'nuclear_repulsion' : 17.5079321422663,
|
||||
},
|
||||
'BS.ezfio' : {
|
||||
'nuclear_repulsion' : 26.1048158845656,
|
||||
},
|
||||
'C2.ezfio' : {
|
||||
'nuclear_repulsion' : 15.1675007675159,
|
||||
},
|
||||
'C2H2.ezfio' : {
|
||||
'nuclear_repulsion' : 24.7170250827893,
|
||||
},
|
||||
'C2H2+.ezfio' : {
|
||||
'nuclear_repulsion' : 23.9531133720812,
|
||||
},
|
||||
'C2H3.ezfio' : {
|
||||
'nuclear_repulsion' : 28.3655599991988,
|
||||
},
|
||||
'C2H3+.ezfio' : {
|
||||
'nuclear_repulsion' : 28.8129123841814,
|
||||
},
|
||||
'C2H4.ezfio' : {
|
||||
'nuclear_repulsion' : 33.3313308168267,
|
||||
},
|
||||
'C2H4+.ezfio' : {
|
||||
'nuclear_repulsion' : 32.3825197661312,
|
||||
},
|
||||
'C2H5.ezfio' : {
|
||||
'nuclear_repulsion' : 36.8638595064922,
|
||||
},
|
||||
'C2H6.ezfio' : {
|
||||
'nuclear_repulsion' : 42.1072512860833,
|
||||
},
|
||||
'C2H.ezfio' : {
|
||||
'nuclear_repulsion' : 19.9043330656836,
|
||||
},
|
||||
'CCl.ezfio' : {
|
||||
'nuclear_repulsion' : 31.9233968523776,
|
||||
},
|
||||
'C-.ezfio' : {
|
||||
'nuclear_repulsion' : 0.000000000000000E+000,
|
||||
},
|
||||
'C.ezfio' : {
|
||||
'nuclear_repulsion' : 0.000000000000000E+000,
|
||||
},
|
||||
'C+.ezfio' : {
|
||||
'nuclear_repulsion' : 0.000000000000000E+000,
|
||||
},
|
||||
'CF.ezfio' : {
|
||||
'nuclear_repulsion' : 22.2084180041968,
|
||||
},
|
||||
'CH2_1A1.ezfio' : {
|
||||
'nuclear_repulsion' : 5.98037573959508,
|
||||
},
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
'SH2+.ezfio' : {
|
||||
'nuclear_repulsion' : 12.6814071084466,
|
||||
},
|
||||
'SH3+.ezfio' : {
|
||||
'nuclear_repulsion' : 19.5008720939354,
|
||||
},
|
||||
'SH-.ezfio' : {
|
||||
'nuclear_repulsion' : 6.21419154788991,
|
||||
},
|
||||
'SH.ezfio' : {
|
||||
'nuclear_repulsion' : 6.24766527744982,
|
||||
},
|
||||
'SH+.ezfio' : {
|
||||
'nuclear_repulsion' : 6.17476369894983,
|
||||
},
|
||||
'Si2.ezfio' : {
|
||||
'nuclear_repulsion' : 45.3593723449663,
|
||||
},
|
||||
'SiCl.ezfio' : {
|
||||
'nuclear_repulsion' : 59.8736321663893,
|
||||
},
|
||||
'Si-.ezfio' : {
|
||||
'nuclear_repulsion' : 0.000000000000000E+000,
|
||||
},
|
||||
'Si.ezfio' : {
|
||||
'nuclear_repulsion' : 0.000000000000000E+000,
|
||||
},
|
||||
'SiH2_1A1.ezfio' : {
|
||||
'nuclear_repulsion' : 9.92236128177220,
|
||||
},
|
||||
'SiH2_3B1.ezfio' : {
|
||||
'nuclear_repulsion' : 10.1391270956583,
|
||||
},
|
||||
'SiH2-.ezfio' : {
|
||||
'nuclear_repulsion' : 9.71788680410726,
|
||||
},
|
||||
'SiH3-.ezfio' : {
|
||||
'nuclear_repulsion' : 15.0218899988203,
|
||||
},
|
||||
'SiH3.ezfio' : {
|
||||
'nuclear_repulsion' : 15.5736853749834,
|
||||
},
|
||||
'SiH4.ezfio' : {
|
||||
'nuclear_repulsion' : 21.2515556411778,
|
||||
},
|
||||
'SiH4+.ezfio' : {
|
||||
'nuclear_repulsion' : 21.0340344792186,
|
||||
},
|
||||
'SiH-.ezfio' : {
|
||||
'nuclear_repulsion' : 4.70678620457433,
|
||||
},
|
||||
'SiH.ezfio' : {
|
||||
'nuclear_repulsion' : 4.81320262863825,
|
||||
},
|
||||
'SiS.ezfio' : {
|
||||
'nuclear_repulsion' : 60.7345922918481,
|
||||
},
|
||||
}
|
||||
@ -1,33 +0,0 @@
|
||||
OPENMP =1
|
||||
PROFILE =0
|
||||
DEBUG = 0
|
||||
|
||||
IRPF90+= -I tests
|
||||
|
||||
REF_FILES=$(subst %.irp.f, %.ref, $(wildcard *.irp.f))
|
||||
|
||||
.PHONY: clean executables serial_tests parallel_tests
|
||||
|
||||
all: clean executables serial_tests parallel_tests
|
||||
|
||||
parallel_tests: $(REF_FILES)
|
||||
@echo ; echo " ---- Running parallel tests ----" ; echo
|
||||
@OMP_NUM_THREADS=10 ${QPACKAGE_ROOT}/scripts/run_tests.py
|
||||
|
||||
serial_tests: $(REF_FILES)
|
||||
@echo ; echo " ---- Running serial tests ----" ; echo
|
||||
@OMP_NUM_THREADS=1 ${QPACKAGE_ROOT}/scripts/run_tests.py
|
||||
|
||||
executables: $(wildcard *.irp.f) veryclean
|
||||
$(MAKE) -C ..
|
||||
|
||||
%.ref: $(wildcard $(QPACKAGE_ROOT)/data/inputs/*.md5) executables
|
||||
$(QPACKAGE_ROOT)/scripts/create_test_ref.sh $*
|
||||
|
||||
clean:
|
||||
$(MAKE) -C .. clean
|
||||
|
||||
veryclean:
|
||||
$(MAKE) -C .. veryclean
|
||||
|
||||
|
||||
@ -139,92 +139,3 @@ subroutine remove_small_contributions
|
||||
endif
|
||||
end
|
||||
|
||||
subroutine make_s2_eigenfunction
|
||||
implicit none
|
||||
integer :: i,j,k
|
||||
integer :: smax, s
|
||||
integer(bit_kind), allocatable :: d(:,:,:), det_buffer(:,:,:)
|
||||
integer :: N_det_new
|
||||
integer, parameter :: bufsze = 1000
|
||||
logical, external :: is_in_wavefunction
|
||||
|
||||
! !TODO DEBUG
|
||||
! do i=1,N_det
|
||||
! do j=i+1,N_det
|
||||
! s = 0
|
||||
! do k=1,N_int
|
||||
! if((psi_det(k,1,j) /= psi_det(k,1,i)).or. &
|
||||
! (psi_det(k,2,j) /= psi_det(k,2,i))) then
|
||||
! s=1
|
||||
! exit
|
||||
! endif
|
||||
! enddo
|
||||
! if ( s == 0 ) then
|
||||
! print *, 'Error0: det ', j, 'already in wf'
|
||||
! call debug_det(psi_det(1,1,j),N_int)
|
||||
! stop
|
||||
! endif
|
||||
! enddo
|
||||
! enddo
|
||||
! !TODO DEBUG
|
||||
|
||||
allocate (d(N_int,2,1), det_buffer(N_int,2,bufsze) )
|
||||
smax = 1
|
||||
N_det_new = 0
|
||||
|
||||
do i=1,N_occ_pattern
|
||||
call occ_pattern_to_dets_size(psi_occ_pattern(1,1,i),s,elec_alpha_num,N_int)
|
||||
s += 1
|
||||
if (s > smax) then
|
||||
deallocate(d)
|
||||
allocate ( d(N_int,2,s) )
|
||||
smax = s
|
||||
endif
|
||||
call occ_pattern_to_dets(psi_occ_pattern(1,1,i),d,s,elec_alpha_num,N_int)
|
||||
do j=1,s
|
||||
if (.not. is_in_wavefunction( d(1,1,j), N_int, N_det)) then
|
||||
N_det_new += 1
|
||||
do k=1,N_int
|
||||
det_buffer(k,1,N_det_new) = d(k,1,j)
|
||||
det_buffer(k,2,N_det_new) = d(k,2,j)
|
||||
enddo
|
||||
if (N_det_new == bufsze) then
|
||||
call fill_H_apply_buffer_no_selection(bufsze,det_buffer,N_int,0)
|
||||
N_det_new = 0
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
|
||||
if (N_det_new > 0) then
|
||||
call fill_H_apply_buffer_no_selection(N_det_new,det_buffer,N_int,0)
|
||||
call copy_H_apply_buffer_to_wf
|
||||
SOFT_TOUCH N_det psi_coef psi_det
|
||||
endif
|
||||
|
||||
deallocate(d,det_buffer)
|
||||
|
||||
|
||||
! !TODO DEBUG
|
||||
! do i=1,N_det
|
||||
! do j=i+1,N_det
|
||||
! s = 0
|
||||
! do k=1,N_int
|
||||
! if((psi_det(k,1,j) /= psi_det(k,1,i)).or. &
|
||||
! (psi_det(k,2,j) /= psi_det(k,2,i))) then
|
||||
! s=1
|
||||
! exit
|
||||
! endif
|
||||
! enddo
|
||||
! if ( s == 0 ) then
|
||||
! print *, 'Error : det ', j, 'already in wf at ', i
|
||||
! call debug_det(psi_det(1,1,j),N_int)
|
||||
! stop
|
||||
! endif
|
||||
! enddo
|
||||
! enddo
|
||||
! !TODO DEBUG
|
||||
call write_int(output_dets,N_det_new, 'Added deteminants for S^2')
|
||||
|
||||
end
|
||||
|
||||
|
||||
@ -12,8 +12,6 @@ Each module (directory) contains the following:
|
||||
* A ``NEEDED_MODULES`` file which contains the list of modules on which the
|
||||
current module depends
|
||||
* A set of ``.irp.f`` files containing provider, subroutines and functions
|
||||
* A ``tests`` directory that should contain the test programs of the module
|
||||
(see testing section)
|
||||
* A ``Makefile`` that should compile
|
||||
* Optionally some ``*.ezfio_config`` configuration files for the EZFIO
|
||||
library
|
||||
@ -56,18 +54,6 @@ For example
|
||||
|
||||
|
||||
|
||||
Testing
|
||||
=======
|
||||
|
||||
Each module contains a ``tests/`` directory which contains the test script.
|
||||
Each module should be tested by running::
|
||||
|
||||
make test
|
||||
|
||||
Before merging into the master branch, the module should pass **all** the tests.
|
||||
This enables the possibility to use ``git bisect`` to quickly find bugs.
|
||||
|
||||
|
||||
Input data
|
||||
==========
|
||||
|
||||
|
||||
@ -1,33 +0,0 @@
|
||||
OPENMP =1
|
||||
PROFILE =0
|
||||
DEBUG = 0
|
||||
|
||||
IRPF90+= -I tests
|
||||
|
||||
REF_FILES=$(subst %.irp.f, %.ref, $(wildcard *.irp.f))
|
||||
|
||||
.PHONY: clean executables serial_tests parallel_tests
|
||||
|
||||
all: clean executables serial_tests parallel_tests
|
||||
|
||||
parallel_tests: $(REF_FILES)
|
||||
@echo ; echo " ---- Running parallel tests ----" ; echo
|
||||
@OMP_NUM_THREADS=10 ${QPACKAGE_ROOT}/scripts/run_tests.py
|
||||
|
||||
serial_tests: $(REF_FILES)
|
||||
@echo ; echo " ---- Running serial tests ----" ; echo
|
||||
@OMP_NUM_THREADS=1 ${QPACKAGE_ROOT}/scripts/run_tests.py
|
||||
|
||||
executables: $(wildcard *.irp.f) veryclean
|
||||
$(MAKE) -C ..
|
||||
|
||||
%.ref: $(wildcard $(QPACKAGE_ROOT)/data/inputs/*.md5) executables
|
||||
$(QPACKAGE_ROOT)/scripts/create_test_ref.sh $*
|
||||
|
||||
clean:
|
||||
$(MAKE) -C .. clean
|
||||
|
||||
veryclean:
|
||||
$(MAKE) -C .. veryclean
|
||||
|
||||
|
||||
@ -1,33 +0,0 @@
|
||||
OPENMP =1
|
||||
PROFILE =0
|
||||
DEBUG = 0
|
||||
|
||||
IRPF90+= -I tests
|
||||
|
||||
REF_FILES=$(subst %.irp.f, %.ref, $(wildcard *.irp.f))
|
||||
|
||||
.PHONY: clean executables serial_tests parallel_tests
|
||||
|
||||
all: clean executables serial_tests parallel_tests
|
||||
|
||||
parallel_tests: $(REF_FILES)
|
||||
@echo ; echo " ---- Running parallel tests ----" ; echo
|
||||
@OMP_NUM_THREADS=10 ${QPACKAGE_ROOT}/scripts/run_tests.py
|
||||
|
||||
serial_tests: $(REF_FILES)
|
||||
@echo ; echo " ---- Running serial tests ----" ; echo
|
||||
@OMP_NUM_THREADS=1 ${QPACKAGE_ROOT}/scripts/run_tests.py
|
||||
|
||||
executables: $(wildcard *.irp.f) veryclean
|
||||
$(MAKE) -C ..
|
||||
|
||||
%.ref: $(wildcard $(QPACKAGE_ROOT)/data/inputs/*.md5) executables
|
||||
$(QPACKAGE_ROOT)/scripts/create_test_ref.sh $*
|
||||
|
||||
clean:
|
||||
$(MAKE) -C .. clean
|
||||
|
||||
veryclean:
|
||||
$(MAKE) -C .. veryclean
|
||||
|
||||
|
||||
@ -1,23 +0,0 @@
|
||||
program test_popcnt
|
||||
implicit none
|
||||
|
||||
integer :: i,n_a,n_b
|
||||
|
||||
n_a = 0
|
||||
n_b = 0
|
||||
do i=1,N_int
|
||||
n_a = n_a+popcnt(psi_generators(i,1,1))
|
||||
n_b = n_b+popcnt(psi_generators(i,2,1))
|
||||
enddo
|
||||
if (n_a == elec_alpha_num) then
|
||||
print *, 'alpha :', 1
|
||||
else
|
||||
print *, 'alpha : ', 0, n_a, elec_alpha_num
|
||||
endif
|
||||
if (n_b == elec_beta_num) then
|
||||
print *, 'beta : ', 1
|
||||
else
|
||||
print *, 'beta : ', 0, n_b, elec_beta_num
|
||||
endif
|
||||
end
|
||||
|
||||
@ -1,846 +0,0 @@
|
||||
data = {
|
||||
'AlCl.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'Al.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'Al+.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'AlH2.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'AlH3.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'AlH.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'BCl.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'BeCl.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'Be.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'Be+.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'BeF.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'BeH2.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'BeH.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'BeO.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'BeOH.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'BeS.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'B.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'B+.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'BH2.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'BH3.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'BH.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'BO.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'BS.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'C2.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'C2H2.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'C2H2+.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'C2H3.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'C2H3+.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'C2H4.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'C2H4+.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'C2H5.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'C2H6.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'C2H.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'CCl.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'C-.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'C.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'C+.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'CF.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'CH2_1A1.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'CH2_3B1.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'CH2-.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'CH3-.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'CH3.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'CH4.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'CH4+.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'CH-.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'CH.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'Cl2-.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'Cl2.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'Cl2+.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'Cl-.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'Cl.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'Cl+.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'ClH2+.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'ClH.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'ClH+.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'ClS.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'ClSiH3.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'CN-.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'CN.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'CO2.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'CO.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'CO+.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'COS.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'CP.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'CS2.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'CS.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'CS+.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'CSi.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'F2.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'FAl.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'FCl.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'FCl+.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'F-.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'F.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'F+.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'FH.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'FH+.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'FMg.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'FNa.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'FP.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'FS.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'FSi.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'FSiH3.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'H2CNH.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'H2CO.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'H2CPH.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'H2CS.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'H2.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'H2NNH2.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'H2PPH2.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'H3CCl.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'H3CF.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'H3CNH2.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'H3COH.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'H3CSH.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'H3SiSiH3.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'HBO.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'HBS.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'HCF.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'HCN.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'HCO.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'HCP.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'H.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'HNO.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'HOCl.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'HOF.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'HOMg.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'HONa.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'HOO.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'HOOH.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'HSSH.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'Li2.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'LiCl.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'Li.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'Li+.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'LiF.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'LiH.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'LiN.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'LiO.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'LiOH.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'MgCl.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'Mg.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'Mg+.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'MgH.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'MgS.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'N2.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'N2+.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'Na2.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'NaCl.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'Na.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'Na+.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'NaH.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'N.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'N+.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'NF.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'NH2-.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'NH2.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'NH3.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'NH3+.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'NH4+.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'NH-.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'NH.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'NO-.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'NO.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'NP.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'NS.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'NSi.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'O2Cl.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'O2-.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'O2.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'O2+.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'O2S.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'O2Si.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'O3.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'OCl.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'O-.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'O.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'O+.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'OH2.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'OH2+.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'OH3+.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'OH-.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'OH.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'OH+.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'OMg.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'ONa.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'OP-.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'OP.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'OPH.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'OS.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'OSi.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'P2.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'P2+.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'PCl.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'P-.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'P.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'PH2-.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'PH2.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'PH2+.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'PH3.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'PH3+.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'PH4+.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'PH-.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'PH.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'PS.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'S2-.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'S2.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'S-.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'S.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'S+.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'SH2.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'SH2+.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'SH3+.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'SH-.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'SH.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'SH+.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'Si2.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'SiCl.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'Si-.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'Si.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'SiH2_1A1.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'SiH2_3B1.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'SiH2-.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'SiH3-.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'SiH3.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'SiH4.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'SiH4+.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'SiH-.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'SiH.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
'SiS.ezfio' : {
|
||||
'alpha' : 1,
|
||||
'beta' : 1,
|
||||
},
|
||||
}
|
||||
@ -1,33 +0,0 @@
|
||||
OPENMP =1
|
||||
PROFILE =0
|
||||
DEBUG = 0
|
||||
|
||||
IRPF90+= -I tests
|
||||
|
||||
REF_FILES=$(subst %.irp.f, %.ref, $(wildcard *.irp.f))
|
||||
|
||||
.PHONY: clean executables serial_tests parallel_tests
|
||||
|
||||
all: clean executables serial_tests parallel_tests
|
||||
|
||||
parallel_tests: $(REF_FILES)
|
||||
@echo ; echo " ---- Running parallel tests ----" ; echo
|
||||
@OMP_NUM_THREADS=10 ${QPACKAGE_ROOT}/scripts/run_tests.py
|
||||
|
||||
serial_tests: $(REF_FILES)
|
||||
@echo ; echo " ---- Running serial tests ----" ; echo
|
||||
@OMP_NUM_THREADS=1 ${QPACKAGE_ROOT}/scripts/run_tests.py
|
||||
|
||||
executables: $(wildcard *.irp.f) veryclean
|
||||
$(MAKE) -C ..
|
||||
|
||||
%.ref: $(wildcard $(QPACKAGE_ROOT)/data/inputs/*.md5) executables
|
||||
$(QPACKAGE_ROOT)/scripts/create_test_ref.sh $*
|
||||
|
||||
clean:
|
||||
$(MAKE) -C .. clean
|
||||
|
||||
veryclean:
|
||||
$(MAKE) -C .. veryclean
|
||||
|
||||
|
||||
@ -1,130 +0,0 @@
|
||||
program test_integration
|
||||
implicit none
|
||||
character*(128) :: arg
|
||||
integer :: iargc
|
||||
integer :: i
|
||||
if (iargc() < 1) then
|
||||
print *, iargc()
|
||||
print *, 'usage : test_integration <test_name>'
|
||||
stop 1
|
||||
endif
|
||||
call getarg(1,arg)
|
||||
i = len(arg)
|
||||
do while (arg(i:i) == ' ')
|
||||
i -= 1
|
||||
if (i == 0) then
|
||||
stop 1
|
||||
endif
|
||||
enddo
|
||||
i -= 1
|
||||
do while (arg(i:i) /= '/')
|
||||
i -= 1
|
||||
if (i == 0) then
|
||||
stop 1
|
||||
endif
|
||||
enddo
|
||||
i += 1
|
||||
arg = arg(i:)
|
||||
BEGIN_SHELL [ /bin/bash ]
|
||||
for i in $(grep subroutine tests/test_integration.irp.f | cut -d ' ' -f 2 | sed 's/test_//' )
|
||||
do
|
||||
echo "if (trim(arg) == '"$i"') then"
|
||||
echo ' call test_'$i
|
||||
echo 'endif'
|
||||
done
|
||||
END_SHELL
|
||||
end
|
||||
|
||||
subroutine test_rint1
|
||||
implicit none
|
||||
integer :: i,j
|
||||
double precision :: rho(10)
|
||||
double precision :: rint1
|
||||
do i=1,size(rho)
|
||||
rho(i) = 2.d0**(1-i)
|
||||
enddo
|
||||
do j=1,size(rho)
|
||||
do i=0,8
|
||||
print '(I2,A,F12.8,A3,E15.8)', i, ',', rho(j), ' : ', rint1(i,rho(j))
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
|
||||
subroutine test_rint_large_n
|
||||
implicit none
|
||||
integer :: i,j
|
||||
double precision :: rho(10)
|
||||
double precision :: rint_large_n
|
||||
do i=1,size(rho)
|
||||
rho(i) = 2.d0**(2-i)
|
||||
enddo
|
||||
do j=1,size(rho)
|
||||
do i=4,20
|
||||
print '(I2,A,F12.8,A3,E15.8)', i, ',', rho(j), ' : ', rint_large_n(i,rho(j))
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
|
||||
subroutine test_hermite
|
||||
implicit none
|
||||
integer :: i,j
|
||||
double precision :: x(10)
|
||||
double precision :: hermite
|
||||
do i=1,size(x)
|
||||
x(i) = (-1.d0)**i * 2.d0**(5-i)
|
||||
enddo
|
||||
do j=1,size(x)
|
||||
do i=0,10
|
||||
print '(I2,A,F12.8,A3,E15.8)', i, ',', x(j), ' : ', hermite(i,x(j))
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
|
||||
subroutine test_rint_sum
|
||||
implicit none
|
||||
integer :: i,j
|
||||
double precision :: d1(0:50), rho(10)
|
||||
double precision :: rint_sum
|
||||
do i=0,size(d1)-1
|
||||
d1(i) = (-1.d0)**i * 2.d0**(5-i)
|
||||
enddo
|
||||
do i=1,size(rho)
|
||||
rho(i) = abs(1.d0/d1(i))
|
||||
enddo
|
||||
do j=1,size(rho)
|
||||
do i=0,5
|
||||
print '(I2,A,F12.8,A3,E15.8)', 4*i+1, ',', rho(j), ' : ', rint_sum(4*i+1,rho(j),d1)
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
|
||||
subroutine test_rint
|
||||
implicit none
|
||||
integer :: i,j
|
||||
double precision :: rho(10)
|
||||
double precision :: rint
|
||||
do i=1,size(rho)
|
||||
rho(i) = 2.d0**(2-i)
|
||||
enddo
|
||||
do j=1,size(rho)
|
||||
do i=0,20,3
|
||||
print '(I2,A,F12.8,A3,E15.8)', i, ',', rho(j), ' : ', rint(i,rho(j))
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
|
||||
subroutine test_F_integral
|
||||
implicit none
|
||||
integer :: i,j
|
||||
double precision :: rho(10)
|
||||
double precision :: F_integral
|
||||
do i=1,size(rho)
|
||||
rho(i) = 2.d0**(2-i)
|
||||
enddo
|
||||
do j=1,size(rho)
|
||||
do i=0,20,3
|
||||
print '(I2,A,F12.8,A3,E15.8)', i, ',', rho(j), ' : ', F_integral(i,rho(j))
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end
|
||||
@ -1,584 +0,0 @@
|
||||
data = {
|
||||
'rint1' : {
|
||||
'0, 1.00000000' : 0.74682413E+00,
|
||||
'1, 1.00000000' : 0.18947235E+00,
|
||||
'2, 1.00000000' : 0.10026880E+00,
|
||||
'3, 1.00000000' : 0.66732275E-01,
|
||||
'4, 1.00000000' : 0.49623241E-01,
|
||||
'5, 1.00000000' : 0.39364865E-01,
|
||||
'6, 1.00000000' : 0.32567034E-01,
|
||||
'7, 1.00000000' : 0.27746002E-01,
|
||||
'8, 1.00000000' : 0.24155294E-01,
|
||||
'0, 0.50000000' : 0.85562439E+00,
|
||||
'1, 0.50000000' : 0.24909373E+00,
|
||||
'2, 0.50000000' : 0.14075054E+00,
|
||||
'3, 0.50000000' : 0.97222024E-01,
|
||||
'4, 0.50000000' : 0.74023511E-01,
|
||||
'5, 0.50000000' : 0.59680941E-01,
|
||||
'6, 0.50000000' : 0.49959693E-01,
|
||||
'7, 0.50000000' : 0.42945347E-01,
|
||||
'8, 0.50000000' : 0.37649547E-01,
|
||||
'0, 0.25000000' : 0.92256201E+00,
|
||||
'1, 0.25000000' : 0.28752246E+00,
|
||||
'2, 0.25000000' : 0.16753319E+00,
|
||||
'3, 0.25000000' : 0.11773034E+00,
|
||||
'4, 0.25000000' : 0.90623235E-01,
|
||||
'5, 0.25000000' : 0.73616662E-01,
|
||||
'6, 0.25000000' : 0.61964994E-01,
|
||||
'7, 0.25000000' : 0.53488276E-01,
|
||||
'8, 0.25000000' : 0.47046726E-01,
|
||||
'0, 0.12500000' : 0.95985044E+00,
|
||||
'1, 0.12500000' : 0.30941414E+00,
|
||||
'2, 0.12500000' : 0.18298209E+00,
|
||||
'3, 0.12500000' : 0.12965410E+00,
|
||||
'4, 0.12500000' : 0.10032732E+00,
|
||||
'5, 0.12500000' : 0.81795915E-01,
|
||||
'6, 0.12500000' : 0.69032643E-01,
|
||||
'7, 0.12500000' : 0.59709841E-01,
|
||||
'8, 0.12500000' : 0.52602850E-01,
|
||||
'0, 0.06250000' : 0.97955155E+00,
|
||||
'1, 0.06250000' : 0.32110789E+00,
|
||||
'2, 0.06250000' : 0.19128479E+00,
|
||||
'3, 0.06250000' : 0.13608717E+00,
|
||||
'4, 0.06250000' : 0.10557686E+00,
|
||||
'5, 0.06250000' : 0.86229246E-01,
|
||||
'6, 0.06250000' : 0.72869188E-01,
|
||||
'7, 0.06250000' : 0.63091082E-01,
|
||||
'8, 0.06250000' : 0.55625318E-01,
|
||||
'0, 0.03125000' : 0.98968027E+00,
|
||||
'1, 0.03125000' : 0.32715253E+00,
|
||||
'2, 0.03125000' : 0.19558951E+00,
|
||||
'3, 0.03125000' : 0.13942892E+00,
|
||||
'4, 0.03125000' : 0.10830743E+00,
|
||||
'5, 0.03125000' : 0.88537500E-01,
|
||||
'6, 0.03125000' : 0.74868200E-01,
|
||||
'7, 0.03125000' : 0.64853890E-01,
|
||||
'8, 0.03125000' : 0.57201824E-01,
|
||||
'0, 0.01562500' : 0.99481599E+00,
|
||||
'1, 0.01562500' : 0.33022570E+00,
|
||||
'2, 0.01562500' : 0.19778136E+00,
|
||||
'3, 0.01562500' : 0.14113208E+00,
|
||||
'4, 0.01562500' : 0.10970000E+00,
|
||||
'5, 0.01562500' : 0.89715269E-01,
|
||||
'6, 0.01562500' : 0.75888558E-01,
|
||||
'7, 0.01562500' : 0.65753944E-01,
|
||||
'8, 0.01562500' : 0.58006946E-01,
|
||||
'0, 0.00781250' : 0.99740193E+00,
|
||||
'1, 0.00781250' : 0.33177518E+00,
|
||||
'2, 0.00781250' : 0.19888731E+00,
|
||||
'3, 0.00781250' : 0.14199186E+00,
|
||||
'4, 0.00781250' : 0.11040323E+00,
|
||||
'5, 0.00781250' : 0.90310159E-01,
|
||||
'6, 0.00781250' : 0.76404035E-01,
|
||||
'7, 0.00781250' : 0.66208710E-01,
|
||||
'8, 0.00781250' : 0.58413795E-01,
|
||||
'0, 0.00390625' : 0.99869944E+00,
|
||||
'1, 0.00390625' : 0.33255317E+00,
|
||||
'2, 0.00390625' : 0.19944281E+00,
|
||||
'3, 0.00390625' : 0.14242381E+00,
|
||||
'4, 0.00390625' : 0.11075658E+00,
|
||||
'5, 0.00390625' : 0.90609118E-01,
|
||||
'6, 0.00390625' : 0.76663109E-01,
|
||||
'7, 0.00390625' : 0.66437288E-01,
|
||||
'8, 0.00390625' : 0.58618300E-01,
|
||||
'0, 0.00195312' : 0.99934934E+00,
|
||||
'1, 0.00195312' : 0.33294298E+00,
|
||||
'2, 0.00195312' : 0.19972119E+00,
|
||||
'3, 0.00195312' : 0.14264030E+00,
|
||||
'4, 0.00195312' : 0.11093370E+00,
|
||||
'5, 0.00195312' : 0.90758978E-01,
|
||||
'6, 0.00195312' : 0.76792981E-01,
|
||||
'7, 0.00195312' : 0.66551877E-01,
|
||||
'8, 0.00195312' : 0.58720824E-01,
|
||||
},
|
||||
'rint_large_n' : {
|
||||
'4, 2.00000000' : 0.22769400E-01,
|
||||
'5, 2.00000000' : 0.17397330E-01,
|
||||
'6, 2.00000000' : 0.14008836E-01,
|
||||
'7, 2.00000000' : 0.11694896E-01,
|
||||
'8, 2.00000000' : 0.10022038E-01,
|
||||
'9, 2.00000000' : 0.87598405E-02,
|
||||
'10, 2.00000000' : 0.77754214E-02,
|
||||
'11, 2.00000000' : 0.69871414E-02,
|
||||
'12, 2.00000000' : 0.63422421E-02,
|
||||
'13, 2.00000000' : 0.58051924E-02,
|
||||
'14, 2.00000000' : 0.53512279E-02,
|
||||
'15, 2.00000000' : 0.49625818E-02,
|
||||
'16, 2.00000000' : 0.46261880E-02,
|
||||
'17, 2.00000000' : 0.43322304E-02,
|
||||
'18, 2.00000000' : 0.40731954E-02,
|
||||
'19, 2.00000000' : 0.38432370E-02,
|
||||
'20, 2.00000000' : 0.36377399E-02,
|
||||
'4, 1.00000000' : 0.49623241E-01,
|
||||
'5, 1.00000000' : 0.39364865E-01,
|
||||
'6, 1.00000000' : 0.32567034E-01,
|
||||
'7, 1.00000000' : 0.27746002E-01,
|
||||
'8, 1.00000000' : 0.24155294E-01,
|
||||
'9, 1.00000000' : 0.21380280E-01,
|
||||
'10, 1.00000000' : 0.19172936E-01,
|
||||
'11, 1.00000000' : 0.17376108E-01,
|
||||
'12, 1.00000000' : 0.15885526E-01,
|
||||
'13, 1.00000000' : 0.14629351E-01,
|
||||
'14, 1.00000000' : 0.13556514E-01,
|
||||
'15, 1.00000000' : 0.12629735E-01,
|
||||
'16, 1.00000000' : 0.11821172E-01,
|
||||
'17, 1.00000000' : 0.11109621E-01,
|
||||
'18, 1.00000000' : 0.10478652E-01,
|
||||
'19, 1.00000000' : 0.99153382E-02,
|
||||
'20, 1.00000000' : 0.94093737E-02,
|
||||
'4, 0.50000000' : 0.74131525E-01,
|
||||
'5, 0.50000000' : 0.59734080E-01,
|
||||
'6, 0.50000000' : 0.49988791E-01,
|
||||
'7, 0.50000000' : 0.42962588E-01,
|
||||
'8, 0.50000000' : 0.37660400E-01,
|
||||
'9, 0.50000000' : 0.33518800E-01,
|
||||
'10, 0.50000000' : 0.30195249E-01,
|
||||
'11, 0.50000000' : 0.27469686E-01,
|
||||
'12, 0.50000000' : 0.25194350E-01,
|
||||
'13, 0.50000000' : 0.23266388E-01,
|
||||
'14, 0.50000000' : 0.21612012E-01,
|
||||
'15, 0.50000000' : 0.20176927E-01,
|
||||
'16, 0.50000000' : 0.18920297E-01,
|
||||
'17, 0.50000000' : 0.17810821E-01,
|
||||
'18, 0.50000000' : 0.16824108E-01,
|
||||
'19, 0.50000000' : 0.15940870E-01,
|
||||
'20, 0.50000000' : 0.15145655E-01,
|
||||
'4, 0.25000000' : 0.90623235E-01,
|
||||
'5, 0.25000000' : 0.73616662E-01,
|
||||
'6, 0.25000000' : 0.61964994E-01,
|
||||
'7, 0.25000000' : 0.53488276E-01,
|
||||
'8, 0.25000000' : 0.47046726E-01,
|
||||
'9, 0.25000000' : 0.41987104E-01,
|
||||
'10, 0.25000000' : 0.37908392E-01,
|
||||
'11, 0.25000000' : 0.34550883E-01,
|
||||
'12, 0.25000000' : 0.31739030E-01,
|
||||
'13, 0.25000000' : 0.29349937E-01,
|
||||
'14, 0.25000000' : 0.27295006E-01,
|
||||
'15, 0.25000000' : 0.25508764E-01,
|
||||
'16, 0.25000000' : 0.23941782E-01,
|
||||
'17, 0.25000000' : 0.22556049E-01,
|
||||
'18, 0.25000000' : 0.21321854E-01,
|
||||
'19, 0.25000000' : 0.20215642E-01,
|
||||
'20, 0.25000000' : 0.19218495E-01,
|
||||
'4, 0.12500000' : 0.10032732E+00,
|
||||
'5, 0.12500000' : 0.81795915E-01,
|
||||
'6, 0.12500000' : 0.69032643E-01,
|
||||
'7, 0.12500000' : 0.59709841E-01,
|
||||
'8, 0.12500000' : 0.52602850E-01,
|
||||
'9, 0.12500000' : 0.47006219E-01,
|
||||
'10, 0.12500000' : 0.42485051E-01,
|
||||
'11, 0.12500000' : 0.38756708E-01,
|
||||
'12, 0.12500000' : 0.35629567E-01,
|
||||
'13, 0.12500000' : 0.32969128E-01,
|
||||
'14, 0.12500000' : 0.30678211E-01,
|
||||
'15, 0.12500000' : 0.28684857E-01,
|
||||
'16, 0.12500000' : 0.26934646E-01,
|
||||
'17, 0.12500000' : 0.25385662E-01,
|
||||
'18, 0.12500000' : 0.24005098E-01,
|
||||
'19, 0.12500000' : 0.22766909E-01,
|
||||
'20, 0.12500000' : 0.21650155E-01,
|
||||
'4, 0.06250000' : 0.10557686E+00,
|
||||
'5, 0.06250000' : 0.86229246E-01,
|
||||
'6, 0.06250000' : 0.72869188E-01,
|
||||
'7, 0.06250000' : 0.63091082E-01,
|
||||
'8, 0.06250000' : 0.55625318E-01,
|
||||
'9, 0.06250000' : 0.49738703E-01,
|
||||
'10, 0.06250000' : 0.44978296E-01,
|
||||
'11, 0.06250000' : 0.41049216E-01,
|
||||
'12, 0.06250000' : 0.37751241E-01,
|
||||
'13, 0.06250000' : 0.34943654E-01,
|
||||
'14, 0.06250000' : 0.32524670E-01,
|
||||
'15, 0.06250000' : 0.30418845E-01,
|
||||
'16, 0.06250000' : 0.28569075E-01,
|
||||
'17, 0.06250000' : 0.26931342E-01,
|
||||
'18, 0.06250000' : 0.25471168E-01,
|
||||
'19, 0.06250000' : 0.24161166E-01,
|
||||
'20, 0.06250000' : 0.22979305E-01,
|
||||
'4, 0.03125000' : 0.10830743E+00,
|
||||
'5, 0.03125000' : 0.88537500E-01,
|
||||
'6, 0.03125000' : 0.74868200E-01,
|
||||
'7, 0.03125000' : 0.64853890E-01,
|
||||
'8, 0.03125000' : 0.57201824E-01,
|
||||
'9, 0.03125000' : 0.51164511E-01,
|
||||
'10, 0.03125000' : 0.46279696E-01,
|
||||
'11, 0.03125000' : 0.42246171E-01,
|
||||
'12, 0.03125000' : 0.38859267E-01,
|
||||
'13, 0.03125000' : 0.35975049E-01,
|
||||
'14, 0.03125000' : 0.33489346E-01,
|
||||
'15, 0.03125000' : 0.31324909E-01,
|
||||
'16, 0.03125000' : 0.29423240E-01,
|
||||
'17, 0.03125000' : 0.27739231E-01,
|
||||
'18, 0.03125000' : 0.26237537E-01,
|
||||
'19, 0.03125000' : 0.24890074E-01,
|
||||
'20, 0.03125000' : 0.23674243E-01,
|
||||
'4, 0.01562500' : 0.10970000E+00,
|
||||
'5, 0.01562500' : 0.89715269E-01,
|
||||
'6, 0.01562500' : 0.75888558E-01,
|
||||
'7, 0.01562500' : 0.65753944E-01,
|
||||
'8, 0.01562500' : 0.58006946E-01,
|
||||
'9, 0.01562500' : 0.51892813E-01,
|
||||
'10, 0.01562500' : 0.46944559E-01,
|
||||
'11, 0.01562500' : 0.42857760E-01,
|
||||
'12, 0.01562500' : 0.39425485E-01,
|
||||
'13, 0.01562500' : 0.36502162E-01,
|
||||
'14, 0.01562500' : 0.33982407E-01,
|
||||
'15, 0.01562500' : 0.31788050E-01,
|
||||
'16, 0.01562500' : 0.29859885E-01,
|
||||
'17, 0.01562500' : 0.28152246E-01,
|
||||
'18, 0.01562500' : 0.26629349E-01,
|
||||
'19, 0.01562500' : 0.25262753E-01,
|
||||
'20, 0.01562500' : 0.24029571E-01,
|
||||
'4, 0.00781250' : 0.11040323E+00,
|
||||
'5, 0.00781250' : 0.90310159E-01,
|
||||
'6, 0.00781250' : 0.76404035E-01,
|
||||
'7, 0.00781250' : 0.66208710E-01,
|
||||
'8, 0.00781250' : 0.58413795E-01,
|
||||
'9, 0.00781250' : 0.52260879E-01,
|
||||
'10, 0.00781250' : 0.47280591E-01,
|
||||
'11, 0.00781250' : 0.43166888E-01,
|
||||
'12, 0.00781250' : 0.39711698E-01,
|
||||
'13, 0.00781250' : 0.36768623E-01,
|
||||
'14, 0.00781250' : 0.34231665E-01,
|
||||
'15, 0.00781250' : 0.32022192E-01,
|
||||
'16, 0.00781250' : 0.30080639E-01,
|
||||
'17, 0.00781250' : 0.28361060E-01,
|
||||
'18, 0.00781250' : 0.26827449E-01,
|
||||
'19, 0.00781250' : 0.25451185E-01,
|
||||
'20, 0.00781250' : 0.24209234E-01,
|
||||
'4, 0.00390625' : 0.11075658E+00,
|
||||
'5, 0.00390625' : 0.90609118E-01,
|
||||
'6, 0.00390625' : 0.76663109E-01,
|
||||
'7, 0.00390625' : 0.66437288E-01,
|
||||
'8, 0.00390625' : 0.58618300E-01,
|
||||
'9, 0.00390625' : 0.52445898E-01,
|
||||
'10, 0.00390625' : 0.47449515E-01,
|
||||
'11, 0.00390625' : 0.43322293E-01,
|
||||
'12, 0.00390625' : 0.39855587E-01,
|
||||
'13, 0.00390625' : 0.36902585E-01,
|
||||
'14, 0.00390625' : 0.34356981E-01,
|
||||
'15, 0.00390625' : 0.32139911E-01,
|
||||
'16, 0.00390625' : 0.30191629E-01,
|
||||
'17, 0.00390625' : 0.28466050E-01,
|
||||
'18, 0.00390625' : 0.26927053E-01,
|
||||
'19, 0.00390625' : 0.25545928E-01,
|
||||
'20, 0.00390625' : 0.24299570E-01,
|
||||
},
|
||||
'hermite': {
|
||||
'0,-16.00000000' : 0.10000000E+01,
|
||||
'1,-16.00000000' : -0.32000000E+02,
|
||||
'2,-16.00000000' : 0.10220000E+04,
|
||||
'3,-16.00000000' : -0.32576000E+05,
|
||||
'4,-16.00000000' : 0.10363000E+07,
|
||||
'5,-16.00000000' : -0.32900992E+08,
|
||||
'6,-16.00000000' : 0.10424687E+10,
|
||||
'7,-16.00000000' : -0.32964188E+11,
|
||||
'8,-16.00000000' : 0.10402595E+13,
|
||||
'9,-16.00000000' : -0.32760875E+14,
|
||||
'10,-16.00000000' : 0.10296233E+16,
|
||||
'0, 8.00000000' : 0.10000000E+01,
|
||||
'1, 8.00000000' : 0.16000000E+02,
|
||||
'2, 8.00000000' : 0.25400000E+03,
|
||||
'3, 8.00000000' : 0.40000000E+04,
|
||||
'4, 8.00000000' : 0.62476000E+05,
|
||||
'5, 8.00000000' : 0.96761600E+06,
|
||||
'6, 8.00000000' : 0.14857096E+08,
|
||||
'7, 8.00000000' : 0.22610214E+09,
|
||||
'8, 8.00000000' : 0.34096350E+10,
|
||||
'9, 8.00000000' : 0.50936525E+11,
|
||||
'10, 8.00000000' : 0.75361097E+12,
|
||||
'0, -4.00000000' : 0.10000000E+01,
|
||||
'1, -4.00000000' : -0.80000000E+01,
|
||||
'2, -4.00000000' : 0.62000000E+02,
|
||||
'3, -4.00000000' : -0.46400000E+03,
|
||||
'4, -4.00000000' : 0.33400000E+04,
|
||||
'5, -4.00000000' : -0.23008000E+05,
|
||||
'6, -4.00000000' : 0.15066400E+06,
|
||||
'7, -4.00000000' : -0.92921600E+06,
|
||||
'8, -4.00000000' : 0.53244320E+07,
|
||||
'9, -4.00000000' : -0.27728000E+08,
|
||||
'10, -4.00000000' : 0.12598422E+09,
|
||||
'0, 2.00000000' : 0.10000000E+01,
|
||||
'1, 2.00000000' : 0.40000000E+01,
|
||||
'2, 2.00000000' : 0.14000000E+02,
|
||||
'3, 2.00000000' : 0.40000000E+02,
|
||||
'4, 2.00000000' : 0.76000000E+02,
|
||||
'5, 2.00000000' : -0.16000000E+02,
|
||||
'6, 2.00000000' : -0.82400000E+03,
|
||||
'7, 2.00000000' : -0.31040000E+04,
|
||||
'8, 2.00000000' : -0.88000000E+03,
|
||||
'9, 2.00000000' : 0.46144000E+05,
|
||||
'10, 2.00000000' : 0.20041600E+06,
|
||||
'0, -1.00000000' : 0.10000000E+01,
|
||||
'1, -1.00000000' : -0.20000000E+01,
|
||||
'2, -1.00000000' : 0.20000000E+01,
|
||||
'3, -1.00000000' : 0.40000000E+01,
|
||||
'4, -1.00000000' : -0.20000000E+02,
|
||||
'5, -1.00000000' : 0.80000000E+01,
|
||||
'6, -1.00000000' : 0.18400000E+03,
|
||||
'7, -1.00000000' : -0.46400000E+03,
|
||||
'8, -1.00000000' : -0.16480000E+04,
|
||||
'9, -1.00000000' : 0.10720000E+05,
|
||||
'10, -1.00000000' : 0.82240000E+04,
|
||||
'0, 0.50000000' : 0.10000000E+01,
|
||||
'1, 0.50000000' : 0.10000000E+01,
|
||||
'2, 0.50000000' : -0.10000000E+01,
|
||||
'3, 0.50000000' : -0.50000000E+01,
|
||||
'4, 0.50000000' : 0.10000000E+01,
|
||||
'5, 0.50000000' : 0.41000000E+02,
|
||||
'6, 0.50000000' : 0.31000000E+02,
|
||||
'7, 0.50000000' : -0.46100000E+03,
|
||||
'8, 0.50000000' : -0.89500000E+03,
|
||||
'9, 0.50000000' : 0.64810000E+04,
|
||||
'10, 0.50000000' : 0.22591000E+05,
|
||||
'0, -0.25000000' : 0.10000000E+01,
|
||||
'1, -0.25000000' : -0.50000000E+00,
|
||||
'2, -0.25000000' : -0.17500000E+01,
|
||||
'3, -0.25000000' : 0.28750000E+01,
|
||||
'4, -0.25000000' : 0.90625000E+01,
|
||||
'5, -0.25000000' : -0.27531250E+02,
|
||||
'6, -0.25000000' : -0.76859375E+02,
|
||||
'7, -0.25000000' : 0.36880469E+03,
|
||||
'8, -0.25000000' : 0.89162891E+03,
|
||||
'9, -0.25000000' : -0.63466895E+04,
|
||||
'10, -0.25000000' : -0.12875976E+05,
|
||||
'0, 0.12500000' : 0.10000000E+01,
|
||||
'1, 0.12500000' : 0.25000000E+00,
|
||||
'2, 0.12500000' : -0.19375000E+01,
|
||||
'3, 0.12500000' : -0.14843750E+01,
|
||||
'4, 0.12500000' : 0.11253906E+02,
|
||||
'5, 0.12500000' : 0.14688477E+02,
|
||||
'6, 0.12500000' : -0.10886694E+03,
|
||||
'7, 0.12500000' : -0.20347845E+03,
|
||||
'8, 0.12500000' : 0.14732676E+04,
|
||||
'9, 0.12500000' : 0.36239722E+04,
|
||||
'10, 0.12500000' : -0.25612824E+05,
|
||||
'0, -0.06250000' : 0.10000000E+01,
|
||||
'1, -0.06250000' : -0.12500000E+00,
|
||||
'2, -0.06250000' : -0.19843750E+01,
|
||||
'3, -0.06250000' : 0.74804688E+00,
|
||||
'4, -0.06250000' : 0.11812744E+02,
|
||||
'5, -0.06250000' : -0.74609680E+01,
|
||||
'6, -0.06250000' : -0.11719482E+03,
|
||||
'7, -0.06250000' : 0.10418097E+03,
|
||||
'8, -0.06250000' : 0.16277049E+04,
|
||||
'9, -0.06250000' : -0.18703586E+04,
|
||||
'10, -0.06250000' : -0.29064893E+05,
|
||||
'0, 0.03125000' : 0.10000000E+01,
|
||||
'1, 0.03125000' : 0.62500000E-01,
|
||||
'2, 0.03125000' : -0.19960938E+01,
|
||||
'3, 0.03125000' : -0.37475586E+00,
|
||||
'4, 0.03125000' : 0.11953140E+02,
|
||||
'5, 0.03125000' : 0.37451181E+01,
|
||||
'6, 0.03125000' : -0.11929733E+03,
|
||||
'7, 0.03125000' : -0.52397501E+02,
|
||||
'8, 0.03125000' : 0.16668878E+04,
|
||||
'9, 0.03125000' : 0.94254050E+03,
|
||||
'10, 0.03125000' : -0.29945072E+05,
|
||||
},
|
||||
'rint_sum' : {
|
||||
'1, 0.06250000' : 0.31345650E+02,
|
||||
'5, 0.06250000' : 0.34297082E+02,
|
||||
'9, 0.06250000' : 0.34378323E+02,
|
||||
'13, 0.06250000' : 0.34381587E+02,
|
||||
'17, 0.06250000' : 0.34381737E+02,
|
||||
'21, 0.06250000' : 0.34381745E+02,
|
||||
'1, 0.12500000' : 0.30715214E+02,
|
||||
'5, 0.12500000' : 0.33556491E+02,
|
||||
'9, 0.12500000' : 0.33633859E+02,
|
||||
'13, 0.12500000' : 0.33636955E+02,
|
||||
'17, 0.12500000' : 0.33637097E+02,
|
||||
'21, 0.12500000' : 0.33637104E+02,
|
||||
'1, 0.25000000' : 0.29521984E+02,
|
||||
'5, 0.25000000' : 0.32157230E+02,
|
||||
'9, 0.25000000' : 0.32227424E+02,
|
||||
'13, 0.25000000' : 0.32230208E+02,
|
||||
'17, 0.25000000' : 0.32230336E+02,
|
||||
'21, 0.25000000' : 0.32230342E+02,
|
||||
'1, 0.50000000' : 0.27379981E+02,
|
||||
'5, 0.50000000' : 0.29654231E+02,
|
||||
'9, 0.50000000' : 0.29712095E+02,
|
||||
'13, 0.50000000' : 0.29714351E+02,
|
||||
'17, 0.50000000' : 0.29714453E+02,
|
||||
'21, 0.50000000' : 0.29714458E+02,
|
||||
'1, 1.00000000' : 0.23898372E+02,
|
||||
'5, 1.00000000' : 0.25614689E+02,
|
||||
'9, 1.00000000' : 0.25654258E+02,
|
||||
'13, 1.00000000' : 0.25655742E+02,
|
||||
'17, 1.00000000' : 0.25655808E+02,
|
||||
'21, 1.00000000' : 0.25655811E+02,
|
||||
'1, 2.00000000' : 0.19140608E+02,
|
||||
'5, 2.00000000' : 0.20172111E+02,
|
||||
'9, 2.00000000' : 0.20191130E+02,
|
||||
'13, 2.00000000' : 0.20191783E+02,
|
||||
'17, 2.00000000' : 0.20191811E+02,
|
||||
'21, 2.00000000' : 0.20191812E+02,
|
||||
'1, 4.00000000' : 0.14113302E+02,
|
||||
'5, 4.00000000' : 0.14571079E+02,
|
||||
'9, 4.00000000' : 0.14576072E+02,
|
||||
'13, 4.00000000' : 0.14576208E+02,
|
||||
'17, 4.00000000' : 0.14576213E+02,
|
||||
'21, 4.00000000' : 0.14576214E+02,
|
||||
'1, 8.00000000' : 0.10025878E+02,
|
||||
'5, 8.00000000' : 0.10189658E+02,
|
||||
'9, 8.00000000' : 0.10190276E+02,
|
||||
'13, 8.00000000' : 0.10190285E+02,
|
||||
'17, 8.00000000' : 0.10190285E+02,
|
||||
'21, 8.00000000' : 0.10190285E+02,
|
||||
'1, 16.00000000' : 0.70898153E+01,
|
||||
'5, 16.00000000' : 0.71465026E+01,
|
||||
'9, 16.00000000' : 0.71465561E+01,
|
||||
'13, 16.00000000' : 0.71465563E+01,
|
||||
'17, 16.00000000' : 0.71465563E+01,
|
||||
'21, 16.00000000' : 0.71465563E+01,
|
||||
'1, 32.00000000' : 0.50132565E+01,
|
||||
'5, 32.00000000' : 0.50330691E+01,
|
||||
'9, 32.00000000' : 0.50330737E+01,
|
||||
'13, 32.00000000' : 0.50330737E+01,
|
||||
'17, 32.00000000' : 0.50330737E+01,
|
||||
'21, 32.00000000' : 0.50330737E+01,
|
||||
},
|
||||
'rint' : {
|
||||
'0, 2.00000000' : 0.59814401E+00,
|
||||
'3, 2.00000000' : 0.32344698E-01,
|
||||
'6, 2.00000000' : 0.14008836E-01,
|
||||
'9, 2.00000000' : 0.87598405E-02,
|
||||
'12, 2.00000000' : 0.63422421E-02,
|
||||
'15, 2.00000000' : 0.49625795E-02,
|
||||
'18, 2.00000000' : 0.40719014E-02,
|
||||
'0, 1.00000000' : 0.74682413E+00,
|
||||
'3, 1.00000000' : 0.66732275E-01,
|
||||
'6, 1.00000000' : 0.32567034E-01,
|
||||
'9, 1.00000000' : 0.21380280E-01,
|
||||
'12, 1.00000000' : 0.15885521E-01,
|
||||
'15, 1.00000000' : 0.12617897E-01,
|
||||
'18, 1.00000000' : -0.42503468E-01,
|
||||
'0, 0.50000000' : 0.85562439E+00,
|
||||
'3, 0.50000000' : 0.97222024E-01,
|
||||
'6, 0.50000000' : 0.49959693E-01,
|
||||
'9, 0.50000000' : 0.33511631E-01,
|
||||
'12, 0.50000000' : 0.25191806E-01,
|
||||
'15, 0.50000000' : 0.20175809E-01,
|
||||
'18, 0.50000000' : 0.16823542E-01,
|
||||
'0, 0.25000000' : 0.92256201E+00,
|
||||
'3, 0.25000000' : 0.11773034E+00,
|
||||
'6, 0.25000000' : 0.61964994E-01,
|
||||
'9, 0.25000000' : 0.41987104E-01,
|
||||
'12, 0.25000000' : 0.31739030E-01,
|
||||
'15, 0.25000000' : 0.25508764E-01,
|
||||
'18, 0.25000000' : 0.21321854E-01,
|
||||
'0, 0.12500000' : 0.95985044E+00,
|
||||
'3, 0.12500000' : 0.12965410E+00,
|
||||
'6, 0.12500000' : 0.69032643E-01,
|
||||
'9, 0.12500000' : 0.47006219E-01,
|
||||
'12, 0.12500000' : 0.35629567E-01,
|
||||
'15, 0.12500000' : 0.28684857E-01,
|
||||
'18, 0.12500000' : 0.24005098E-01,
|
||||
'0, 0.06250000' : 0.97955155E+00,
|
||||
'3, 0.06250000' : 0.13608717E+00,
|
||||
'6, 0.06250000' : 0.72869188E-01,
|
||||
'9, 0.06250000' : 0.49738703E-01,
|
||||
'12, 0.06250000' : 0.37751241E-01,
|
||||
'15, 0.06250000' : 0.30418845E-01,
|
||||
'18, 0.06250000' : 0.25471168E-01,
|
||||
'0, 0.03125000' : 0.98968027E+00,
|
||||
'3, 0.03125000' : 0.13942892E+00,
|
||||
'6, 0.03125000' : 0.74868200E-01,
|
||||
'9, 0.03125000' : 0.51164511E-01,
|
||||
'12, 0.03125000' : 0.38859267E-01,
|
||||
'15, 0.03125000' : 0.31324909E-01,
|
||||
'18, 0.03125000' : 0.26237537E-01,
|
||||
'0, 0.01562500' : 0.99481599E+00,
|
||||
'3, 0.01562500' : 0.14113208E+00,
|
||||
'6, 0.01562500' : 0.75888558E-01,
|
||||
'9, 0.01562500' : 0.51892813E-01,
|
||||
'12, 0.01562500' : 0.39425485E-01,
|
||||
'15, 0.01562500' : 0.31788050E-01,
|
||||
'18, 0.01562500' : 0.26629349E-01,
|
||||
'0, 0.00781250' : 0.99740193E+00,
|
||||
'3, 0.00781250' : 0.14199186E+00,
|
||||
'6, 0.00781250' : 0.76404035E-01,
|
||||
'9, 0.00781250' : 0.52260879E-01,
|
||||
'12, 0.00781250' : 0.39711698E-01,
|
||||
'15, 0.00781250' : 0.32022192E-01,
|
||||
'18, 0.00781250' : 0.26827449E-01,
|
||||
'0, 0.00390625' : 0.99869944E+00,
|
||||
'3, 0.00390625' : 0.14242381E+00,
|
||||
'6, 0.00390625' : 0.76663109E-01,
|
||||
'9, 0.00390625' : 0.52445898E-01,
|
||||
'12, 0.00390625' : 0.39855587E-01,
|
||||
'15, 0.00390625' : 0.32139911E-01,
|
||||
'18, 0.00390625' : 0.26927053E-01,
|
||||
},
|
||||
'F_integral' : {
|
||||
'0, 2.00000000' : 0.12533141E+01,
|
||||
'3, 2.00000000' : 0.00000000E+00,
|
||||
'6, 2.00000000' : 0.29374550E+00,
|
||||
'9, 2.00000000' : 0.00000000E+00,
|
||||
'12, 2.00000000' : 0.31807130E+01,
|
||||
'15, 2.00000000' : 0.00000000E+00,
|
||||
'18, 2.00000000' : 0.16475099E+03,
|
||||
'0, 1.00000000' : 0.17724539E+01,
|
||||
'3, 1.00000000' : 0.00000000E+00,
|
||||
'6, 1.00000000' : 0.33233510E+01,
|
||||
'9, 1.00000000' : 0.00000000E+00,
|
||||
'12, 1.00000000' : 0.28788528E+03,
|
||||
'15, 1.00000000' : 0.00000000E+00,
|
||||
'18, 1.00000000' : 0.11929246E+06,
|
||||
'0, 0.50000000' : 0.25066283E+01,
|
||||
'3, 0.50000000' : 0.00000000E+00,
|
||||
'6, 0.50000000' : 0.37599424E+02,
|
||||
'9, 0.50000000' : 0.00000000E+00,
|
||||
'12, 0.50000000' : 0.26056401E+05,
|
||||
'15, 0.50000000' : 0.00000000E+00,
|
||||
'18, 0.50000000' : 0.86376969E+08,
|
||||
'0, 0.25000000' : 0.35449077E+01,
|
||||
'3, 0.25000000' : 0.00000000E+00,
|
||||
'6, 0.25000000' : 0.42538892E+03,
|
||||
'9, 0.25000000' : 0.00000000E+00,
|
||||
'12, 0.25000000' : 0.23583562E+07,
|
||||
'15, 0.25000000' : 0.00000000E+00,
|
||||
'18, 0.25000000' : 0.62543606E+11,
|
||||
'0, 0.12500000' : 0.50132565E+01,
|
||||
'3, 0.12500000' : 0.00000000E+00,
|
||||
'6, 0.12500000' : 0.48127263E+04,
|
||||
'9, 0.12500000' : 0.00000000E+00,
|
||||
'12, 0.12500000' : 0.21345404E+09,
|
||||
'15, 0.12500000' : 0.00000000E+00,
|
||||
'18, 0.12500000' : 0.45286408E+14,
|
||||
'0, 0.06250000' : 0.70898154E+01,
|
||||
'3, 0.06250000' : 0.00000000E+00,
|
||||
'6, 0.06250000' : 0.54449782E+05,
|
||||
'9, 0.06250000' : 0.00000000E+00,
|
||||
'12, 0.06250000' : 0.19319654E+11,
|
||||
'15, 0.06250000' : 0.00000000E+00,
|
||||
'18, 0.06250000' : 0.32790862E+17,
|
||||
'0, 0.03125000' : 0.10026513E+02,
|
||||
'3, 0.03125000' : 0.00000000E+00,
|
||||
'6, 0.03125000' : 0.61602896E+06,
|
||||
'9, 0.03125000' : 0.00000000E+00,
|
||||
'12, 0.03125000' : 0.17486155E+13,
|
||||
'15, 0.03125000' : 0.00000000E+00,
|
||||
'18, 0.03125000' : 0.23743120E+20,
|
||||
'0, 0.01562500' : 0.14179631E+02,
|
||||
'3, 0.01562500' : 0.00000000E+00,
|
||||
'6, 0.01562500' : 0.69695721E+07,
|
||||
'9, 0.01562500' : 0.00000000E+00,
|
||||
'12, 0.01562500' : 0.15826661E+15,
|
||||
'15, 0.01562500' : 0.00000000E+00,
|
||||
'18, 0.01562500' : 0.17191856E+23,
|
||||
'0, 0.00781250' : 0.20053026E+02,
|
||||
'3, 0.00781250' : 0.00000000E+00,
|
||||
'6, 0.00781250' : 0.78851707E+08,
|
||||
'9, 0.00781250' : 0.00000000E+00,
|
||||
'12, 0.00781250' : 0.14324658E+17,
|
||||
'15, 0.00781250' : 0.00000000E+00,
|
||||
'18, 0.00781250' : 0.12448233E+26,
|
||||
'0, 0.00390625' : 0.28359262E+02,
|
||||
'3, 0.00390625' : 0.00000000E+00,
|
||||
'6, 0.00390625' : 0.89210523E+09,
|
||||
'9, 0.00390625' : 0.00000000E+00,
|
||||
'12, 0.00390625' : 0.12965200E+19,
|
||||
'15, 0.00390625' : 0.00000000E+00,
|
||||
'18, 0.00390625' : 0.90134836E+28,
|
||||
},
|
||||
}
|
||||
Loading…
Reference in New Issue
Block a user