diff --git a/Makefile b/Makefile index 2ddc21a4..4f58eb9a 100644 --- a/Makefile +++ b/Makefile @@ -10,7 +10,28 @@ BLACK= .PHONY: doc src curl m4 ocaml irpf90 emsl default: - exec ./setup_environment.sh + @echo ----------------------------------------------- + @echo To set up the environment, run + @echo ./setup_environment.sh + @echo + @echo To compile everything, run + @echo make build + @echo ----------------------------------------------- + +ifndef QPACKAGE_ROOT +build: + @echo -------------------- Error -------------------- + @echo QPACKAGE_ROOT undefined. + @echo Run + @echo ./setup_environment.sh + @echo or + @echo source quantum_package.rc + @echo ----------------------------------------------- +else +build: + $(MAKE) -C src + $(MAKE) -C ocaml +endif curl: bin/curl m4: bin/m4 @@ -37,6 +58,7 @@ zlib: QPACKAGE_ROOT=$$PWD ./scripts/install_zlib.sh | tee install_zlib.log +bin/irpf90: bin/irpf90: $(info $(BLUE)===== Fetching IRPF90 from the web ===== $(BLACK)) @sleep 1 diff --git a/ocaml/.gitignore b/ocaml/.gitignore deleted file mode 100644 index 6c4c09ce..00000000 --- a/ocaml/.gitignore +++ /dev/null @@ -1,6 +0,0 @@ -ezfio.ml -Qptypes.ml -*.byte -*.native -_build - diff --git a/ocaml/Makefile b/ocaml/Makefile index 8fb3837f..e03bfa0a 100644 --- a/ocaml/Makefile +++ b/ocaml/Makefile @@ -22,7 +22,13 @@ ALL_EXE=$(patsubst %.ml,%.native,$(wildcard qp_*.ml)) .PHONY: executables default -default: $(ALL_TESTS) $(ALL_EXE) +default: $(ALL_TESTS) $(ALL_EXE) .gitignore + +.gitignore: $(MLFILES) + @for i in .gitignore ezfio.ml Qptypes.ml qptypes_generator.byte _build $(ALL_EXE) $(ALL_TESTS) \ + $(patsubst %.ml,%,$(wildcard test_*.ml)) $(patsubst %.ml,%,$(wildcard qp_*.ml)) ; do \ + echo $$i ; \ + done >> .gitignore executables: $(MAKE) -C $(QPACKAGE_ROOT)/data executables diff --git a/ocaml/test_bitlist.ml b/ocaml/test_bitlist.ml new file mode 100644 index 00000000..33a675a6 --- /dev/null +++ b/ocaml/test_bitlist.ml @@ -0,0 +1,39 @@ +open Bitlist;; + +let test_module () = + let test = of_int64_list ([959L;1279L]) in + let test_string = to_string test in + print_endline (string_of_int (String.length (to_string test))); + print_endline ( Bit.to_string Bit.One ); + print_endline test_string; + print_endline (to_string (of_string test_string)); + + let a = of_int64_list ([-1L;0L]) + and b = of_int64_list ([128L;127L]) + in begin + print_newline (); + print_newline (); + print_string (to_string a); + print_newline (); + print_string (to_string b); + print_newline (); + print_string (to_string (and_operator a b)); + print_newline (); + print_string (to_string (or_operator a b)); + print_newline (); + print_string (to_string (xor_operator a b)); + print_endline (to_string a); + print_int (popcnt a); + end; + + let x = + "++++++--+------------+----+-------------------------------------------------+----------------------" + in + let b = of_string ~zero:'-' ~one:'+' x + in + print_newline (); + print_endline x; + print_endline (to_string b) +;; + +test_module ();; diff --git a/scripts/create_gitignore.sh b/scripts/create_gitignore.sh new file mode 100755 index 00000000..2c249bb6 --- /dev/null +++ b/scripts/create_gitignore.sh @@ -0,0 +1,28 @@ +#!/bin/bash +# +# Creates the .gitignore file in the Modules to ignore the symlinks +# +# Tue Jan 13 14:18:05 CET 2015 +# + +cat << EOF > .gitignore +# +# Do not modify this file. Add your ignored files to the gitignore +# (without the dot at the beginning) file. +# +IRPF90_temp +IRPF90_man +irpf90.make +tags +Makefile.depend +irpf90_entities +.gitignore +EOF + +if [[ -f gitignore ]] +then + cat gitignore >> .gitignore +fi + +find . -type l | sed "s@./@@" >> .gitignore + diff --git a/scripts/create_module.sh b/scripts/create_module.sh index 041f11d0..74362bc7 100755 --- a/scripts/create_module.sh +++ b/scripts/create_module.sh @@ -141,19 +141,3 @@ echo "${ALL_MODULES}" > "${QPACKAGE_ROOT}/src/NEEDED_MODULES" debug "Updated NEEDED_MODULES" -# Create tests directory -mkdir tests -if [[ ! -d tests ]] -then - fail "tests directory was not created" -fi - -cd tests || fail "Unable to enter into tests directory" -"${QPACKAGE_ROOT}/scripts/create_tests_Makefile.sh" -cd .. -if [[ ! -f tests/Makefile ]] -then - fail "tests/Makefile was not created" -fi - - diff --git a/scripts/create_test_ref.sh b/scripts/create_test_ref.sh deleted file mode 100755 index df2452d0..00000000 --- a/scripts/create_test_ref.sh +++ /dev/null @@ -1,66 +0,0 @@ -#!/bin/bash -# -# usage: -# create_test_ref.sh -# Creates the test reference file using all possible input directories of the -# data directory. -# Mon Apr 7 12:00:55 CEST 2014 - -TEST_EXE=$1 -REF_FILE=${TEST_EXE}.ref - -make executables - -if [[ ! -f ${TEST_EXE} ]] -then - echo '------- ls -------' - ls -F | egrep '\*$' - echo '------- ls -------' - echo 'Executable file not found : ' ${TEST_EXE} - exit 1 -fi - -if [[ $(basename ${PWD}) != "tests" ]] -then - echo "Error: This script should be run in the tests directory." - exit 1 -fi - -if [[ -z ${TEST_EXE} ]] -then - echo "usage: " $(basename $0) " " - exit 1 -fi - -if [[ -z ${MAKE} ]] -then - MAKE="make -j 32" -fi - -echo "Unarchiving EZFIO input directories" -${MAKE} -C ${QPACKAGE_ROOT}/data/inputs all_ezfio > /dev/null - -if [[ -f ${TEST_REF} ]] -then - mv ${TEST_REF} ${TEST_REF}.save -fi - -printf "data = {\n " > ${REF_FILE} -printf "Running tests...." -for dir in ${QPACKAGE_ROOT}/data/inputs/*.ezfio -do - printf " '%s' : {\n " $(basename ${dir}) - OMP_NUM_THREADS=1 python << EOF -import subprocess -lines = subprocess.check_output("./${TEST_EXE} ${dir}", shell=True) -for line in lines.splitlines(): - buffer = line.split(':') - print "'%s' : %s,"%(buffer[0].strip(), buffer[1].strip()) -EOF -# sed "s/ \(.*\) *\(:\) *\([^ ]*\)/'\1' : \3,/g" - printf " },\n" -done >> ${REF_FILE} -printf "}\n" >> ${REF_FILE} -echo "Done." - - diff --git a/scripts/create_tests_Makefile.sh b/scripts/create_tests_Makefile.sh deleted file mode 100755 index f42932da..00000000 --- a/scripts/create_tests_Makefile.sh +++ /dev/null @@ -1,51 +0,0 @@ -#!/bin/bash -# -# usage: -# create_tests_Makefile.sh -# Creates the Makefile of the tests directory. This command is supposed to be -# run in a tests directory. -# Mon Apr 7 11:50:30 CEST 2014 - -if [[ $(basename $PWD) != "tests" ]] -then - echo "Error: This script should be run in the tests directory." - exit 1 -fi - -cat << EOF > Makefile -OPENMP =1 -PROFILE =0 -DEBUG = 0 - -IRPF90+= -I tests - -REF_FILES=\$(subst %.irp.f, %.ref, \$(wildcard *.irp.f)) - -.PHONY: clean executables serial_tests parallel_tests - -all: clean executables serial_tests parallel_tests - -parallel_tests: \$(REF_FILES) - @echo ; echo " ---- Running parallel tests ----" ; echo - @OMP_NUM_THREADS=10 \${QPACKAGE_ROOT}/scripts/run_tests.py - -serial_tests: \$(REF_FILES) - @echo ; echo " ---- Running serial tests ----" ; echo - @OMP_NUM_THREADS=1 \${QPACKAGE_ROOT}/scripts/run_tests.py - -executables: \$(wildcard *.irp.f) veryclean - \$(MAKE) -C .. - -%.ref: \$(wildcard \$(QPACKAGE_ROOT)/data/inputs/*.md5) executables - \$(QPACKAGE_ROOT)/scripts/create_test_ref.sh \$* - -clean: - \$(MAKE) -C .. clean - -veryclean: - \$(MAKE) -C .. veryclean - - -EOF - - diff --git a/src/.gitignore b/src/.gitignore index 70d555dc..ce9e37c8 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -1,9 +1 @@ Makefile.config -*IRPF90_temp -*IRPF90_man -*irpf90.make -*irpf90_entities -*tags -*.o -*.mod -*Makefile.depend diff --git a/src/AOs/tests/Makefile b/src/AOs/tests/Makefile deleted file mode 100644 index 77bd84ba..00000000 --- a/src/AOs/tests/Makefile +++ /dev/null @@ -1,33 +0,0 @@ -OPENMP =1 -PROFILE =0 -DEBUG = 0 - -IRPF90+= -I tests - -REF_FILES=$(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 - - diff --git a/src/AOs/tests/test_aos.irp.f b/src/AOs/tests/test_aos.irp.f deleted file mode 100644 index ef811f30..00000000 --- a/src/AOs/tests/test_aos.irp.f +++ /dev/null @@ -1,16 +0,0 @@ -program test_aos - implicit none - integer :: i,j,n - character*(32), parameter :: f = '(A,i3,x,i2,x,A,E25.16)' - - do i=1,ao_num - print *, 'nucl', i, ':', ao_nucl(i) - do j=1,ao_prim_num(i) - print f, 'expo', i, j, ':', ao_expo_transp(j,i) - print f, 'coef', i, j, ':', ao_coef_transp(j,i) - enddo - do j=1,3 - print *, 'power',i, j, ':', ao_power(i,j) - enddo - enddo -end diff --git a/src/AOs/tests/test_aos.ref b/src/AOs/tests/test_aos.ref deleted file mode 100644 index 5efeda21..00000000 --- a/src/AOs/tests/test_aos.ref +++ /dev/null @@ -1,62090 +0,0 @@ -data = { - 'AlCl.ezfio' : { - 'nucl 1' : 1, -'expo 1 1' : 0.3300000000000000E+01, -'coef 1 1' : 0.2213846989830626E-01, -'expo 1 2' : 0.1177000000000000E+02, -'coef 1 2' : 0.8563404721929231E+00, -'expo 1 3' : 0.2855000000000000E+02, -'coef 1 3' : 0.3657174299232303E+01, -'expo 1 4' : 0.7315000000000001E+02, -'coef 1 4' : 0.5884075867482228E+01, -'expo 1 5' : 0.2027000000000000E+03, -'coef 1 5' : 0.5598034062002965E+01, -'expo 1 6' : 0.6205000000000000E+03, -'coef 1 6' : 0.4139050805234449E+01, -'expo 1 7' : 0.2189000000000000E+04, -'coef 1 7' : 0.2654815816768926E+01, -'expo 1 8' : 0.9617000000000000E+04, -'coef 1 8' : 0.1557161789879256E+01, -'expo 1 9' : 0.6415000000000000E+05, -'coef 1 9' : 0.8326652070607575E+00, -'power 1 1' : 0, -'power 1 2' : 0, -'power 1 3' : 0, -'nucl 2' : 1, -'expo 2 1' : 0.1173000000000000E+01, -'coef 2 1' : 0.4570464225682962E+00, -'expo 2 2' : 0.3300000000000000E+01, -'coef 2 2' : 0.9233025827410912E+00, -'expo 2 3' : 0.1177000000000000E+02, -'coef 2 3' : -0.1498789711246807E+00, -'expo 2 4' : 0.2855000000000000E+02, -'coef 2 4' : -0.7588257472940706E+00, -'expo 2 5' : 0.7315000000000001E+02, -'coef 2 5' : -0.3110631080262986E+00, -'expo 2 6' : 0.2027000000000000E+03, -'coef 2 6' : -0.1543407373577697E+00, -'expo 2 7' : 0.6205000000000000E+03, -'coef 2 7' : -0.1952261482798262E-01, -'expo 2 8' : 0.2189000000000000E+04, -'coef 2 8' : -0.1548907026391082E-01, -'expo 2 9' : 0.6415000000000000E+05, -'coef 2 9' : -0.2906122849064496E-02, -'power 2 1' : 0, -'power 2 2' : 0, -'power 2 3' : 0, -'nucl 3' : 1, -'expo 3 1' : 0.1752000000000000E+00, -'coef 3 1' : 0.2190728501373061E+00, -'expo 3 2' : 0.1173000000000000E+01, -'coef 3 2' : -0.2384369892968675E+00, -'expo 3 3' : 0.3300000000000000E+01, -'coef 3 3' : -0.6542855364869189E-01, -'expo 3 4' : 0.1177000000000000E+02, -'coef 3 4' : 0.3336154851767556E-02, -'expo 3 5' : 0.2855000000000000E+02, -'coef 3 5' : 0.1580630585748340E-02, -'expo 3 6' : 0.7315000000000001E+02, -'coef 3 6' : -0.1965367273423317E-02, -'expo 3 7' : 0.6205000000000000E+03, -'coef 3 7' : 0.4623043752310720E-03, -'power 3 1' : 0, -'power 3 2' : 0, -'power 3 3' : 0, -'nucl 4' : 1, -'expo 4 1' : 0.6473000000000000E-01, -'coef 4 1' : 0.9146170592477446E-01, -'power 4 1' : 0, -'power 4 2' : 0, -'power 4 3' : 0, -'nucl 5' : 1, -'expo 5 1' : 0.9572000000000001E+00, -'coef 5 1' : 0.3717445366837258E+00, -'expo 5 2' : 0.2574000000000000E+01, -'coef 5 2' : 0.2122574032433462E+01, -'expo 5 3' : 0.6881000000000000E+01, -'coef 5 3' : 0.5121985057799876E+01, -'expo 5 4' : 0.1914000000000000E+02, -'coef 5 4' : 0.7409133113551414E+01, -'expo 5 5' : 0.6089000000000000E+02, -'coef 5 5' : 0.7474817415266577E+01, -'expo 5 6' : 0.2588000000000000E+03, -'coef 5 6' : 0.6049602391192350E+01, -'power 5 1' : 1, -'power 5 2' : 0, -'power 5 3' : 0, -'nucl 6' : 1, -'expo 6 1' : 0.9572000000000001E+00, -'coef 6 1' : 0.3717445366837257E+00, -'expo 6 2' : 0.2574000000000000E+01, -'coef 6 2' : 0.2122574032433462E+01, -'expo 6 3' : 0.6881000000000000E+01, -'coef 6 3' : 0.5121985057799876E+01, -'expo 6 4' : 0.1914000000000000E+02, -'coef 6 4' : 0.7409133113551414E+01, -'expo 6 5' : 0.6089000000000000E+02, -'coef 6 5' : 0.7474817415266577E+01, -'expo 6 6' : 0.2588000000000000E+03, -'coef 6 6' : 0.6049602391192350E+01, -'power 6 1' : 0, -'power 6 2' : 1, -'power 6 3' : 0, -'nucl 7' : 1, -'expo 7 1' : 0.9572000000000001E+00, -'coef 7 1' : 0.3717445366837258E+00, -'expo 7 2' : 0.2574000000000000E+01, -'coef 7 2' : 0.2122574032433462E+01, -'expo 7 3' : 0.6881000000000000E+01, -'coef 7 3' : 0.5121985057799876E+01, -'expo 7 4' : 0.1914000000000000E+02, -'coef 7 4' : 0.7409133113551414E+01, -'expo 7 5' : 0.6089000000000000E+02, -'coef 7 5' : 0.7474817415266577E+01, -'expo 7 6' : 0.2588000000000000E+03, -'coef 7 6' : 0.6049602391192350E+01, -'power 7 1' : 0, -'power 7 2' : 0, -'power 7 3' : 1, -'nucl 8' : 1, -'expo 8 1' : 0.2099000000000000E+00, -'coef 8 1' : 0.1983102436294651E+00, -'expo 8 2' : 0.9572000000000001E+00, -'coef 8 2' : 0.6945555164819847E-01, -'expo 8 3' : 0.2574000000000000E+01, -'coef 8 3' : -0.1453368212400889E+00, -'expo 8 4' : 0.6881000000000000E+01, -'coef 8 4' : 0.2590347387475158E-01, -'expo 8 5' : 0.1914000000000000E+02, -'coef 8 5' : -0.9440333918404009E-01, -'expo 8 6' : 0.6089000000000000E+02, -'coef 8 6' : 0.9324788314550951E-01, -'power 8 1' : 1, -'power 8 2' : 0, -'power 8 3' : 0, -'nucl 9' : 1, -'expo 9 1' : 0.2099000000000000E+00, -'coef 9 1' : 0.1983102436294650E+00, -'expo 9 2' : 0.9572000000000001E+00, -'coef 9 2' : 0.6945555164819846E-01, -'expo 9 3' : 0.2574000000000000E+01, -'coef 9 3' : -0.1453368212400889E+00, -'expo 9 4' : 0.6881000000000000E+01, -'coef 9 4' : 0.2590347387475158E-01, -'expo 9 5' : 0.1914000000000000E+02, -'coef 9 5' : -0.9440333918404009E-01, -'expo 9 6' : 0.6089000000000000E+02, -'coef 9 6' : 0.9324788314550951E-01, -'power 9 1' : 0, -'power 9 2' : 1, -'power 9 3' : 0, -'nucl 10' : 1, -'expo 10 1' : 0.2099000000000000E+00, -'coef 10 1' : 0.1983102436294651E+00, -'expo 10 2' : 0.9572000000000001E+00, -'coef 10 2' : 0.6945555164819847E-01, -'expo 10 3' : 0.2574000000000000E+01, -'coef 10 3' : -0.1453368212400889E+00, -'expo 10 4' : 0.6881000000000000E+01, -'coef 10 4' : 0.2590347387475158E-01, -'expo 10 5' : 0.1914000000000000E+02, -'coef 10 5' : -0.9440333918404009E-01, -'expo 10 6' : 0.6089000000000000E+02, -'coef 10 6' : 0.9324788314550951E-01, -'power 10 1' : 0, -'power 10 2' : 0, -'power 10 3' : 1, -'nucl 11' : 1, -'expo 11 1' : 0.5986000000000000E-01, -'coef 11 1' : 0.4220471564233638E-01, -'power 11 1' : 1, -'power 11 2' : 0, -'power 11 3' : 0, -'nucl 12' : 1, -'expo 12 1' : 0.5986000000000000E-01, -'coef 12 1' : 0.4220471564233638E-01, -'power 12 1' : 0, -'power 12 2' : 1, -'power 12 3' : 0, -'nucl 13' : 1, -'expo 13 1' : 0.5986000000000000E-01, -'coef 13 1' : 0.4220471564233638E-01, -'power 13 1' : 0, -'power 13 2' : 0, -'power 13 3' : 1, -'nucl 14' : 1, -'expo 14 1' : 0.1890000000000000E+00, -'coef 14 1' : 0.8916976323521440E-01, -'power 14 1' : 2, -'power 14 2' : 0, -'power 14 3' : 0, -'nucl 15' : 1, -'expo 15 1' : 0.1890000000000000E+00, -'coef 15 1' : 0.8916976323521440E-01, -'power 15 1' : 0, -'power 15 2' : 2, -'power 15 3' : 0, -'nucl 16' : 1, -'expo 16 1' : 0.1890000000000000E+00, -'coef 16 1' : 0.8916976323521440E-01, -'power 16 1' : 0, -'power 16 2' : 0, -'power 16 3' : 2, -'nucl 17' : 1, -'expo 17 1' : 0.1890000000000000E+00, -'coef 17 1' : 0.1544465604222787E+00, -'power 17 1' : 1, -'power 17 2' : 1, -'power 17 3' : 0, -'nucl 18' : 1, -'expo 18 1' : 0.1890000000000000E+00, -'coef 18 1' : 0.1544465604222787E+00, -'power 18 1' : 1, -'power 18 2' : 0, -'power 18 3' : 1, -'nucl 19' : 1, -'expo 19 1' : 0.1890000000000000E+00, -'coef 19 1' : 0.1544465604222787E+00, -'power 19 1' : 0, -'power 19 2' : 1, -'power 19 3' : 1, -'nucl 20' : 2, -'expo 20 1' : 0.6644000000000000E+01, -'coef 20 1' : 0.6409686707177266E-01, -'expo 20 2' : 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1' : 0, -'power 20 2' : 0, -'power 20 3' : 0, -'nucl 21' : 2, -'expo 21 1' : 0.2182000000000000E+01, -'coef 21 1' : 0.7669881456739190E+00, -'expo 21 2' : 0.5720000000000000E+01, -'coef 21 2' : 0.1330307473202045E+01, -'expo 21 3' : 0.2016000000000000E+02, -'coef 21 3' : -0.3950902743587129E+00, -'expo 21 4' : 0.4926000000000000E+02, -'coef 21 4' : -0.1076384139302838E+01, -'expo 21 5' : 0.1263000000000000E+03, -'coef 21 5' : -0.4180030899004710E+00, -'expo 21 6' : 0.3498000000000000E+03, -'coef 21 6' : -0.1961961767393368E+00, -'expo 21 7' : 0.1071000000000000E+04, -'coef 21 7' : -0.2386481159467248E-01, -'expo 21 8' : 0.3781000000000000E+04, -'coef 21 8' : -0.1908541382472152E-01, -'power 21 1' : 0, -'power 21 2' : 0, -'power 21 3' : 0, -'nucl 22' : 2, -'expo 22 1' : 0.4327000000000000E+00, -'coef 22 1' : 0.4617509978671471E+00, -'expo 22 2' : 0.2182000000000000E+01, -'coef 22 2' : -0.5105715336918772E+00, -'expo 22 3' : 0.5720000000000000E+01, -'coef 22 3' : -0.2700261038698343E+00, -'expo 22 4' : 0.2016000000000000E+02, -'coef 22 4' : 0.6478092895751078E-01, -'expo 22 5' : 0.4926000000000000E+02, -'coef 22 5' : 0.3485146749862358E-01, -'expo 22 6' : 0.1263000000000000E+03, -'coef 22 6' : 0.3390025921251943E-01, -'expo 22 7' : 0.1071000000000000E+04, -'coef 22 7' : 0.6072120609494731E-02, -'power 22 1' : 0, -'power 22 2' : 0, -'power 22 3' : 0, -'nucl 23' : 2, -'expo 23 1' : 0.1570000000000000E+00, -'coef 23 1' : 0.1777603233276655E+00, -'power 23 1' : 0, -'power 23 2' : 0, -'power 23 3' : 0, -'nucl 24' : 2, -'expo 24 1' : 0.1625000000000000E+01, -'coef 24 1' : 0.5377657462023551E+00, -'expo 24 2' : 0.4119000000000000E+01, -'coef 24 2' : 0.3858613920152978E+01, -'expo 24 3' : 0.1077000000000000E+02, -'coef 24 3' : 0.9880411048619266E+01, -'expo 24 4' : 0.2975000000000000E+02, -'coef 24 4' : 0.1434231623305558E+02, -'expo 24 5' : 0.9419000000000000E+02, -'coef 24 5' : 0.1434398381184012E+02, -'expo 24 6' : 0.3997000000000000E+03, -'coef 24 6' : 0.1144243052302206E+02, -'power 24 1' : 1, -'power 24 2' : 0, -'power 24 3' : 0, -'nucl 25' : 2, -'expo 25 1' : 0.1625000000000000E+01, -'coef 25 1' : 0.5377657462023551E+00, -'expo 25 2' : 0.4119000000000000E+01, -'coef 25 2' : 0.3858613920152978E+01, -'expo 25 3' : 0.1077000000000000E+02, -'coef 25 3' : 0.9880411048619266E+01, -'expo 25 4' : 0.2975000000000000E+02, -'coef 25 4' : 0.1434231623305558E+02, -'expo 25 5' : 0.9419000000000000E+02, -'coef 25 5' : 0.1434398381184012E+02, -'expo 25 6' : 0.3997000000000000E+03, -'coef 25 6' : 0.1144243052302206E+02, -'power 25 1' : 0, -'power 25 2' : 1, -'power 25 3' : 0, -'nucl 26' : 2, -'expo 26 1' : 0.1625000000000000E+01, -'coef 26 1' : 0.5377657462023551E+00, -'expo 26 2' : 0.4119000000000000E+01, -'coef 26 2' : 0.3858613920152978E+01, -'expo 26 3' : 0.1077000000000000E+02, -'coef 26 3' : 0.9880411048619266E+01, -'expo 26 4' : 0.2975000000000000E+02, -'coef 26 4' : 0.1434231623305558E+02, -'expo 26 5' : 0.9419000000000000E+02, -'coef 26 5' : 0.1434398381184012E+02, -'expo 26 6' : 0.3997000000000000E+03, -'coef 26 6' : 0.1144243052302206E+02, -'power 26 1' : 0, -'power 26 2' : 0, -'power 26 3' : 1, -'nucl 27' : 2, -'expo 27 1' : 0.4726000000000000E+00, -'coef 27 1' : 0.5158011401694181E+00, -'expo 27 2' : 0.1625000000000000E+01, -'coef 27 2' : 0.3588054646298077E+00, -'expo 27 3' : 0.4119000000000000E+01, -'coef 27 3' : -0.3926703948022537E+00, -'expo 27 4' : 0.1077000000000000E+02, -'coef 27 4' : -0.6742381173247103E-01, -'expo 27 5' : 0.2975000000000000E+02, -'coef 27 5' : -0.2593710145642277E+00, -'expo 27 6' : 0.9419000000000000E+02, -'coef 27 6' : 0.1530982716272437E+00, -'power 27 1' : 1, -'power 27 2' : 0, -'power 27 3' : 0, -'nucl 28' : 2, -'expo 28 1' : 0.4726000000000000E+00, -'coef 28 1' : 0.5158011401694181E+00, -'expo 28 2' : 0.1625000000000000E+01, -'coef 28 2' : 0.3588054646298077E+00, -'expo 28 3' : 0.4119000000000000E+01, -'coef 28 3' : -0.3926703948022537E+00, -'expo 28 4' : 0.1077000000000000E+02, -'coef 28 4' : -0.6742381173247103E-01, -'expo 28 5' : 0.2975000000000000E+02, -'coef 28 5' : -0.2593710145642277E+00, -'expo 28 6' : 0.9419000000000000E+02, -'coef 28 6' : 0.1530982716272437E+00, -'power 28 1' : 0, -'power 28 2' : 1, -'power 28 3' : 0, -'nucl 29' : 2, -'expo 29 1' : 0.4726000000000000E+00, -'coef 29 1' : 0.5158011401694181E+00, -'expo 29 2' : 0.1625000000000000E+01, -'coef 29 2' : 0.3588054646298077E+00, -'expo 29 3' : 0.4119000000000000E+01, -'coef 29 3' : -0.3926703948022537E+00, -'expo 29 4' : 0.1077000000000000E+02, -'coef 29 4' : -0.6742381173247103E-01, -'expo 29 5' : 0.2975000000000000E+02, -'coef 29 5' : -0.2593710145642277E+00, -'expo 29 6' : 0.9419000000000000E+02, -'coef 29 6' : 0.1530982716272437E+00, -'power 29 1' : 0, -'power 29 2' : 0, -'power 29 3' : 1, -'nucl 30' : 2, -'expo 30 1' : 0.1407000000000000E+00, -'coef 30 1' : 0.1228309214061597E+00, -'power 30 1' : 1, -'power 30 2' : 0, -'power 30 3' : 0, -'nucl 31' : 2, -'expo 31 1' : 0.1407000000000000E+00, -'coef 31 1' : 0.1228309214061597E+00, -'power 31 1' : 0, -'power 31 2' : 1, -'power 31 3' : 0, -'nucl 32' : 2, -'expo 32 1' : 0.1407000000000000E+00, -'coef 32 1' : 0.1228309214061597E+00, -'power 32 1' : 0, -'power 32 2' : 0, -'power 32 3' : 1, -'nucl 33' : 2, -'expo 33 1' : 0.4790000000000000E+00, -'coef 33 1' : 0.4539380677331121E+00, -'power 33 1' : 2, -'power 33 2' : 0, -'power 33 3' : 0, -'nucl 34' : 2, -'expo 34 1' : 0.4790000000000000E+00, -'coef 34 1' : 0.4539380677331121E+00, -'power 34 1' : 0, -'power 34 2' : 2, -'power 34 3' : 0, -'nucl 35' : 2, -'expo 35 1' : 0.4790000000000000E+00, -'coef 35 1' : 0.4539380677331121E+00, -'power 35 1' : 0, -'power 35 2' : 0, -'power 35 3' : 2, -'nucl 36' : 2, -'expo 36 1' : 0.4790000000000000E+00, -'coef 36 1' : 0.7862437968033926E+00, -'power 36 1' : 1, -'power 36 2' : 1, -'power 36 3' : 0, -'nucl 37' : 2, -'expo 37 1' : 0.4790000000000000E+00, -'coef 37 1' : 0.7862437968033926E+00, -'power 37 1' : 1, -'power 37 2' : 0, -'power 37 3' : 1, -'nucl 38' : 2, -'expo 38 1' : 0.4790000000000000E+00, -'coef 38 1' : 0.7862437968033926E+00, -'power 38 1' : 0, -'power 38 2' : 1, -'power 38 3' : 1, - }, -} diff --git a/src/BiInts/tests/Makefile b/src/BiInts/tests/Makefile deleted file mode 100644 index 77bd84ba..00000000 --- a/src/BiInts/tests/Makefile +++ /dev/null @@ -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 - - diff --git a/src/BiInts/tests/test_ao_map.irp.f b/src/BiInts/tests/test_ao_map.irp.f deleted file mode 100644 index 2d41df81..00000000 --- a/src/BiInts/tests/test_ao_map.irp.f +++ /dev/null @@ -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 diff --git a/src/BiInts/tests/test_ao_map.ref b/src/BiInts/tests/test_ao_map.ref deleted file mode 100644 index ca3e78dc..00000000 --- a/src/BiInts/tests/test_ao_map.ref +++ /dev/null @@ -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, - }, -} diff --git a/src/BiInts/tests/test_mo.irp.f b/src/BiInts/tests/test_mo.irp.f deleted file mode 100644 index 014652bf..00000000 --- a/src/BiInts/tests/test_mo.irp.f +++ /dev/null @@ -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 diff --git a/src/BiInts/tests/test_mo.ref b/src/BiInts/tests/test_mo.ref deleted file mode 100644 index 39a2d4b8..00000000 --- a/src/BiInts/tests/test_mo.ref +++ /dev/null @@ -1,846 +0,0 @@ -data = { - 'AlCl.ezfio' : { - 'closed EE 1' : 324.558582415337, -'closed EE 2' : 324.558582415251, - }, - 'Al.ezfio' : { - 'closed EE 1' : 90.5777113625452, -'closed EE 2' : 90.5777113625304, - }, - 'Al+.ezfio' : { - 'closed EE 1' : 91.1038060726132, -'closed EE 2' : 91.1038060726133, - }, - 'AlH2.ezfio' : { - 'closed EE 1' : 98.3719807606995, -'closed EE 2' : 98.3719807606861, - }, - 'AlH3.ezfio' : { - 'closed EE 1' : 108.302937519134, -'closed EE 2' : 108.302937519340, - }, - 'AlH.ezfio' : { - 'closed EE 1' : 98.9145192650896, -'closed EE 2' : 98.9145192650903, - }, - 'BCl.ezfio' : { - 'closed EE 1' : 208.634536013042, -'closed EE 2' : 208.634536012943, - }, - 'BeCl.ezfio' : { - 'closed EE 1' : 195.444918283265, -'closed EE 2' : 195.444918283272, - }, - 'Be.ezfio' : { - 'closed EE 1' : 4.48870995906808, -'closed EE 2' : 4.48870995906808, - }, - 'Be+.ezfio' : { - 'closed EE 1' : 2.27154941294138, -'closed EE 2' : 2.27154941294139, - }, - 'BeF.ezfio' : { - 'closed EE 1' : 55.2680675211454, -'closed EE 2' : 55.2680675211454, - }, - 'BeH2.ezfio' : { - 'closed EE 1' : 7.91779086526707, -'closed EE 2' : 7.91779086526707, - }, - 'BeH.ezfio' : { - 'closed EE 1' : 4.60342061250839, -'closed EE 2' : 4.60342061250839, - }, - 'BeO.ezfio' : { - 'closed EE 1' : 47.0129379224257, -'closed EE 2' : 47.0129379224257, - }, - 'BeOH.ezfio' : { - 'closed EE 1' : 47.4028914563898, -'closed EE 2' : 47.4028914563699, - }, - 'BeS.ezfio' : { - 'closed EE 1' : 177.015003603358, -'closed EE 2' : 177.015003603363, - }, - 'B.ezfio' : { - 'closed EE 1' : 5.86836144054385, -'closed EE 2' : 5.86836144054385, - }, - 'B+.ezfio' : { - 'closed EE 1' : 6.08678485087870, -'closed EE 2' : 6.08678485087871, - }, - 'BH2.ezfio' : { - 'closed EE 1' : 9.81808544693429, -'closed EE 2' : 9.81808544693429, - }, - 'BH3.ezfio' : { - 'closed EE 1' : 15.1717043731130, -'closed EE 2' : 15.1717043731451, - }, - 'BH.ezfio' : { - 'closed EE 1' : 9.89381795251927, -'closed EE 2' : 9.89381795251927, - }, - 'BO.ezfio' : { - 'closed EE 1' : 49.5136873773458, -'closed EE 2' : 49.5136873773458, - }, - 'BS.ezfio' : { - 'closed EE 1' : 179.821585612621, -'closed EE 2' : 179.821585612517, - }, - 'C2.ezfio' : { - 'closed EE 1' : 40.1231033865378, -'closed EE 2' : 40.1231033865378, - }, - 'C2H2.ezfio' : { - 'closed EE 1' : 50.0050681290678, -'closed EE 2' : 50.0050681290678, - }, - 'C2H2+.ezfio' : { - 'closed EE 1' : 38.8766222477488, -'closed EE 2' : 38.8766222477488, - }, - 'C2H3.ezfio' : { - 'closed EE 1' : 47.7914785306156, -'closed EE 2' : 47.7914785306565, - }, - 'C2H3+.ezfio' : { - 'closed EE 1' : 49.4434863942287, -'closed EE 2' : 49.4434863942287, - }, - 'C2H4.ezfio' : { - 'closed EE 1' : 58.5903661495091, -'closed EE 2' : 58.5903661495091, - }, - 'C2H4+.ezfio' : { - 'closed EE 1' : 46.7998167376636, -'closed EE 2' : 46.7998167376636, - }, - 'C2H5.ezfio' : { - 'closed EE 1' : 55.8603707369848, -'closed EE 2' : 55.8603707369579, - }, - 'C2H6.ezfio' : { - 'closed EE 1' : 67.4197878987063, -'closed EE 2' : 67.4197878993802, - }, - 'C2H.ezfio' : { - 'closed EE 1' : 39.7900369326287, -'closed EE 2' : 39.7900369326287, - }, - 'CCl.ezfio' : { - 'closed EE 1' : 211.300421685703, -'closed EE 2' : 211.300421685683, - }, - 'C-.ezfio' : { - 'closed EE 1' : 7.05771157003715, -'closed EE 2' : 7.05771157003715, - }, - 'C.ezfio' : { - 'closed EE 1' : 7.22045318066814, -'closed EE 2' : 7.22045318066814, - }, - 'C+.ezfio' : { - 'closed EE 1' : 7.42778317435692, -'closed EE 2' : 7.42778317435692, - }, - 'CF.ezfio' : { - 'closed EE 1' : 67.5673525192961, -'closed EE 2' : 67.5673525192961, - }, - 'CH2_1A1.ezfio' : { - 'closed EE 1' : 18.6017157698920, -'closed EE 2' : 18.6017157698920, - }, - 'CH2_3B1.ezfio' : { - 'closed EE 1' : 11.7786010216630, -'closed EE 2' : 11.7786010216630, - }, - 'CH2-.ezfio' : { - 'closed EE 1' : 17.4188239002266, -'closed EE 2' : 17.4188239002266, - }, - 'CH3-.ezfio' : { - 'closed EE 1' : 25.0313032463617, -'closed EE 2' : 25.0313032464124, - }, - 'CH3.ezfio' : { - 'closed EE 1' : 18.1591167157599, -'closed EE 2' : 18.1591167157867, - }, - 'CH4.ezfio' : { - 'closed EE 1' : 26.0265966210528, -'closed EE 2' : 26.0265966210528, - }, - 'CH4+.ezfio' : { - 'closed EE 1' : 18.4277974866956, -'closed EE 2' : 18.4277974866956, - }, - 'CH-.ezfio' : { - 'closed EE 1' : 11.4322039091664, -'closed EE 2' : 11.4322039091664, - }, - 'CH.ezfio' : { - 'closed EE 1' : 12.0822231062757, -'closed EE 2' : 12.0822231062757, - }, - 'Cl2-.ezfio' : { - 'closed EE 1' : 402.640083304669, -'closed EE 2' : 402.640083304609, - }, - 'Cl2.ezfio' : { - 'closed EE 1' : 424.999305983269, -'closed EE 2' : 424.999305983311, - }, - 'Cl2+.ezfio' : { - 'closed EE 1' : 403.699656315004, -'closed EE 2' : 403.699656315004, - }, - 'Cl-.ezfio' : { - 'closed EE 1' : 182.315774242643, -'closed EE 2' : 182.315774242643, - }, - 'Cl.ezfio' : { - 'closed EE 1' : 165.708433341420, -'closed EE 2' : 165.708433341420, - }, - 'Cl+.ezfio' : { - 'closed EE 1' : 149.153812153686, -'closed EE 2' : 149.153812153686, - }, - 'ClH2+.ezfio' : { - 'closed EE 1' : 182.752491213598, -'closed EE 2' : 182.752491213598, - }, - 'ClH.ezfio' : { - 'closed EE 1' : 182.670551137586, -'closed EE 2' : 182.670551137570, - }, - 'ClH+.ezfio' : { - 'closed EE 1' : 165.293780638509, -'closed EE 2' : 165.293780638509, - }, - 'ClS.ezfio' : { - 'closed EE 1' : 385.383121275565, -'closed EE 2' : 385.383121275337, - }, - 'ClSiH3.ezfio' : { - 'closed EE 1' : 372.438993105741, -'closed EE 2' : 372.438993107479, - }, - 'CN-.ezfio' : { - 'closed EE 1' : 55.3634598896834, -'closed EE 2' : 55.3634598896834, - }, - 'CN.ezfio' : { - 'closed EE 1' : 45.1333675590361, -'closed EE 2' : 45.1333675590361, - }, - 'CO2.ezfio' : { - 'closed EE 1' : 125.996179019206, -'closed EE 2' : 125.996179019206, - }, - 'CO.ezfio' : { - 'closed EE 1' : 62.7277716680936, -'closed EE 2' : 62.7277716680936, - }, - 'CO+.ezfio' : { - 'closed EE 1' : 52.0195509066479, -'closed EE 2' : 52.0195509066479, - }, - 'COS.ezfio' : { - 'closed EE 1' : 270.489723945284, -'closed EE 2' : 270.489723945678, - }, - 'CP.ezfio' : { - 'closed EE 1' : 165.971793851474, -'closed EE 2' : 165.971793851438, - }, - 'CS2.ezfio' : { - 'closed EE 1' : 423.875970822643, -'closed EE 2' : 423.875970822330, - }, - 'CS.ezfio' : { - 'closed EE 1' : 196.921558162520, -'closed EE 2' : 196.921558162445, - }, - 'CS+.ezfio' : { - 'closed EE 1' : 183.069302647489, -'closed EE 2' : 183.069302647425, - }, - 'CSi.ezfio' : { - 'closed EE 1' : 136.312971309383, -'closed EE 2' : 136.312971309344, - }, - 'F2.ezfio' : { - 'closed EE 1' : 109.585824055034, -'closed EE 2' : 109.585824055034, - }, - 'FAl.ezfio' : { - 'closed EE 1' : 172.325596998956, -'closed EE 2' : 172.325596999042, - }, - 'FCl.ezfio' : { - 'closed EE 1' : 263.221805108161, -'closed EE 2' : 263.221805108222, - }, - 'FCl+.ezfio' : { - 'closed EE 1' : 243.357111584881, -'closed EE 2' : 243.357111584884, - }, - 'F-.ezfio' : { - 'closed EE 1' : 45.5103563743772, -'closed EE 2' : 45.5103563743772, - }, - 'F.ezfio' : { - 'closed EE 1' : 32.5087431974480, -'closed EE 2' : 32.5087431974480, - }, - 'F+.ezfio' : { - 'closed EE 1' : 21.0565408714971, -'closed EE 2' : 21.0565408714972, - }, - 'FH.ezfio' : { - 'closed EE 1' : 45.4122194004533, -'closed EE 2' : 45.4122194004533, - }, - 'FH+.ezfio' : { - 'closed EE 1' : 32.0919605510040, -'closed EE 2' : 32.0919605510040, - }, - 'FMg.ezfio' : { - 'closed EE 1' : 147.731176556556, -'closed EE 2' : 147.731176556554, - }, - 'FNa.ezfio' : { - 'closed EE 1' : 136.233398391941, -'closed EE 2' : 136.233398391838, - }, - 'FP.ezfio' : { - 'closed EE 1' : 195.745985131968, -'closed EE 2' : 195.745985131703, - }, - 'FS.ezfio' : { - 'closed EE 1' : 226.960537332673, -'closed EE 2' : 226.960537332727, - }, - 'FSi.ezfio' : { - 'closed EE 1' : 184.541853725167, -'closed EE 2' : 184.541853725207, - }, - 'FSiH3.ezfio' : { - 'closed EE 1' : 213.832739524172, -'closed EE 2' : 213.832739524904, - }, - 'H2CNH.ezfio' : { - 'closed EE 1' : 64.8077525290528, -'closed EE 2' : 64.8077525290279, - }, - 'H2CO.ezfio' : { - 'closed EE 1' : 72.1182336387145, -'closed EE 2' : 72.1182336387263, - }, - 'H2CPH.ezfio' : { - 'closed EE 1' : 191.707597970564, -'closed EE 2' : 191.707597970477, - }, - 'H2CS.ezfio' : { - 'closed EE 1' : 209.209223275802, -'closed EE 2' : 209.209223275778, - }, - 'H2.ezfio' : { - 'closed EE 1' : 0.658003886047937, -'closed EE 2' : 0.658003886047938, - }, - 'H2NNH2.ezfio' : { - 'closed EE 1' : 80.4104295746903, -'closed EE 2' : 80.4104295746881, - }, - 'H2PPH2.ezfio' : { - 'closed EE 1' : 348.926141327091, -'closed EE 2' : 348.926141326927, - }, - 'H3CCl.ezfio' : { - 'closed EE 1' : 239.248617361071, -'closed EE 2' : 239.248617361195, - }, - 'H3CF.ezfio' : { - 'closed EE 1' : 89.9080482190682, -'closed EE 2' : 89.9080482193020, - }, - 'H3CNH2.ezfio' : { - 'closed EE 1' : 74.0505830274325, -'closed EE 2' : 74.0505830273805, - }, - 'H3COH.ezfio' : { - 'closed EE 1' : 81.4415055785806, -'closed EE 2' : 81.4415055785751, - }, - 'H3CSH.ezfio' : { - 'closed EE 1' : 220.609354466104, -'closed EE 2' : 220.609354465924, - }, - 'H3SiSiH3.ezfio' : { - 'closed EE 1' : 313.677549217757, -'closed EE 2' : 313.677549218739, - }, - 'HBO.ezfio' : { - 'closed EE 1' : 58.0473947330188, -'closed EE 2' : 58.0473947330561, - }, - 'HBS.ezfio' : { - 'closed EE 1' : 191.298985916566, -'closed EE 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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 - - diff --git a/src/Bitmask/tests/test_hf.irp.f b/src/Bitmask/tests/test_hf.irp.f deleted file mode 100644 index e9388496..00000000 --- a/src/Bitmask/tests/test_hf.irp.f +++ /dev/null @@ -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 diff --git a/src/Bitmask/tests/test_hf.ref b/src/Bitmask/tests/test_hf.ref deleted file mode 100644 index 12c1142a..00000000 --- a/src/Bitmask/tests/test_hf.ref +++ /dev/null @@ -1,1479 +0,0 @@ -data = { - 'AlCl.ezfio' : { - 'mo_tot_num' : 38, -'alpha' : 15, -'HF_alpha' : 0x0000000000007FFF, -'beta' : 15, -'HF_beta' : 0x0000000000007FFF, - }, - 'Al.ezfio' : { - 'mo_tot_num' : 19, -'alpha' : 7, -'HF_alpha' : 0x000000000000007F, -'beta' : 6, -'HF_beta' : 0x000000000000003F, - }, - 'Al+.ezfio' : { - 'mo_tot_num' : 19, -'alpha' : 6, -'HF_alpha' : 0x000000000000003F, -'beta' : 6, -'HF_beta' : 0x000000000000003F, - }, - 'AlH2.ezfio' : { - 'mo_tot_num' : 29, -'alpha' : 8, -'HF_alpha' : 0x00000000000000FF, -'beta' : 7, -'HF_beta' : 0x000000000000007F, - }, - 'AlH3.ezfio' : { - 'mo_tot_num' : 34, -'alpha' : 8, -'HF_alpha' : 0x00000000000000FF, -'beta' : 8, -'HF_beta' : 0x00000000000000FF, - }, - 'AlH.ezfio' : { - 'mo_tot_num' : 24, -'alpha' : 7, -'HF_alpha' : 0x000000000000007F, -'beta' : 7, -'HF_beta' : 0x000000000000007F, - }, - 'BCl.ezfio' : { - 'mo_tot_num' : 34, -'alpha' : 11, -'HF_alpha' : 0x00000000000007FF, -'beta' : 11, -'HF_beta' : 0x00000000000007FF, - }, - 'BeCl.ezfio' : { - 'mo_tot_num' : 34, -'alpha' : 11, -'HF_alpha' : 0x00000000000007FF, -'beta' : 10, -'HF_beta' : 0x00000000000003FF, - }, - 'Be.ezfio' : { - 'mo_tot_num' : 15, -'alpha' : 2, -'HF_alpha' : 0x0000000000000003, -'beta' : 2, -'HF_beta' : 0x0000000000000003, - }, - 'Be+.ezfio' : { - 'mo_tot_num' : 15, -'alpha' : 2, -'HF_alpha' : 0x0000000000000003, -'beta' : 1, -'HF_beta' : 0x0000000000000001, - }, - 'BeF.ezfio' : { - 'mo_tot_num' : 30, -'alpha' : 7, -'HF_alpha' : 0x000000000000007F, -'beta' : 6, -'HF_beta' : 0x000000000000003F, - }, - 'BeH2.ezfio' : { - 'mo_tot_num' : 25, -'alpha' : 3, -'HF_alpha' : 0x0000000000000007, -'beta' : 3, -'HF_beta' : 0x0000000000000007, - }, - 'BeH.ezfio' : { - 'mo_tot_num' : 20, -'alpha' : 3, -'HF_alpha' : 0x0000000000000007, -'beta' : 2, -'HF_beta' : 0x0000000000000003, - }, - 'BeO.ezfio' : { - 'mo_tot_num' : 30, -'alpha' : 6, -'HF_alpha' : 0x000000000000003F, -'beta' : 6, -'HF_beta' : 0x000000000000003F, - }, - 'BeOH.ezfio' : { - 'mo_tot_num' : 35, -'alpha' : 7, -'HF_alpha' : 0x000000000000007F, -'beta' : 6, -'HF_beta' : 0x000000000000003F, - }, - 'BeS.ezfio' : { - 'mo_tot_num' : 34, -'alpha' : 10, -'HF_alpha' : 0x00000000000003FF, -'beta' : 10, -'HF_beta' : 0x00000000000003FF, - }, - 'B.ezfio' : { - 'mo_tot_num' : 15, -'alpha' : 3, -'HF_alpha' : 0x0000000000000007, -'beta' : 2, -'HF_beta' : 0x0000000000000003, - }, - 'B+.ezfio' : { - 'mo_tot_num' : 15, -'alpha' : 2, -'HF_alpha' : 0x0000000000000003, -'beta' : 2, -'HF_beta' : 0x0000000000000003, - }, - 'BH2.ezfio' : { - 'mo_tot_num' : 25, -'alpha' : 4, -'HF_alpha' : 0x000000000000000F, -'beta' : 3, -'HF_beta' : 0x0000000000000007, - }, - 'BH3.ezfio' : { - 'mo_tot_num' : 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7, -'HF_alpha' : 0x000000000000007F, -'beta' : 7, -'HF_beta' : 0x000000000000007F, - }, - 'N2+.ezfio' : { - 'mo_tot_num' : 30, -'alpha' : 7, -'HF_alpha' : 0x000000000000007F, -'beta' : 6, -'HF_beta' : 0x000000000000003F, - }, - 'Na2.ezfio' : { - 'mo_tot_num' : 38, -'alpha' : 11, -'HF_alpha' : 0x00000000000007FF, -'beta' : 11, -'HF_beta' : 0x00000000000007FF, - }, - 'NaCl.ezfio' : { - 'mo_tot_num' : 38, -'alpha' : 14, -'HF_alpha' : 0x0000000000003FFF, -'beta' : 14, -'HF_beta' : 0x0000000000003FFF, - }, - 'Na.ezfio' : { - 'mo_tot_num' : 19, -'alpha' : 6, -'HF_alpha' : 0x000000000000003F, -'beta' : 5, -'HF_beta' : 0x000000000000001F, - }, - 'Na+.ezfio' : { - 'mo_tot_num' : 19, -'alpha' : 5, -'HF_alpha' : 0x000000000000001F, -'beta' : 5, -'HF_beta' : 0x000000000000001F, - }, - 'NaH.ezfio' : { - 'mo_tot_num' : 24, -'alpha' : 6, -'HF_alpha' : 0x000000000000003F, -'beta' : 6, -'HF_beta' : 0x000000000000003F, - }, - 'N.ezfio' : { - 'mo_tot_num' : 15, -'alpha' : 5, -'HF_alpha' : 0x000000000000001F, -'beta' : 2, -'HF_beta' : 0x0000000000000003, - }, - 'N+.ezfio' : { - 'mo_tot_num' : 15, -'alpha' : 4, -'HF_alpha' : 0x000000000000000F, -'beta' : 2, -'HF_beta' : 0x0000000000000003, - }, - 'NF.ezfio' : { - 'mo_tot_num' : 30, -'alpha' : 9, -'HF_alpha' : 0x00000000000001FF, -'beta' : 7, -'HF_beta' : 0x000000000000007F, - }, - 'NH2-.ezfio' : { - 'mo_tot_num' : 25, -'alpha' : 5, -'HF_alpha' : 0x000000000000001F, -'beta' : 5, -'HF_beta' : 0x000000000000001F, - }, - 'NH2.ezfio' : { - 'mo_tot_num' : 25, -'alpha' : 5, -'HF_alpha' : 0x000000000000001F, -'beta' : 4, -'HF_beta' : 0x000000000000000F, - }, - 'NH3.ezfio' : { - 'mo_tot_num' : 30, -'alpha' : 5, -'HF_alpha' : 0x000000000000001F, -'beta' : 5, -'HF_beta' : 0x000000000000001F, - }, - 'NH3+.ezfio' : { - 'mo_tot_num' : 30, -'alpha' : 5, -'HF_alpha' : 0x000000000000001F, -'beta' : 4, -'HF_beta' : 0x000000000000000F, - }, - 'NH4+.ezfio' : { - 'mo_tot_num' : 35, -'alpha' : 5, -'HF_alpha' : 0x000000000000001F, -'beta' : 5, -'HF_beta' : 0x000000000000001F, - }, - 'NH-.ezfio' : { - 'mo_tot_num' : 20, -'alpha' : 5, -'HF_alpha' : 0x000000000000001F, -'beta' : 4, -'HF_beta' : 0x000000000000000F, - }, - 'NH.ezfio' : { - 'mo_tot_num' : 20, -'alpha' : 5, -'HF_alpha' : 0x000000000000001F, -'beta' : 3, -'HF_beta' : 0x0000000000000007, - }, - 'NO-.ezfio' : { - 'mo_tot_num' : 30, -'alpha' : 9, -'HF_alpha' : 0x00000000000001FF, -'beta' : 7, -'HF_beta' : 0x000000000000007F, - }, - 'NO.ezfio' : { - 'mo_tot_num' : 30, -'alpha' : 8, -'HF_alpha' : 0x00000000000000FF, -'beta' : 7, -'HF_beta' : 0x000000000000007F, - }, - 'NP.ezfio' : { - 'mo_tot_num' : 34, -'alpha' : 11, -'HF_alpha' : 0x00000000000007FF, -'beta' : 11, -'HF_beta' : 0x00000000000007FF, - }, - 'NS.ezfio' : { - 'mo_tot_num' : 34, -'alpha' : 12, -'HF_alpha' : 0x0000000000000FFF, -'beta' : 11, -'HF_beta' : 0x00000000000007FF, - }, - 'NSi.ezfio' : { - 'mo_tot_num' : 34, -'alpha' : 11, -'HF_alpha' : 0x00000000000007FF, -'beta' : 10, -'HF_beta' : 0x00000000000003FF, - }, - 'O2Cl.ezfio' : { - 'mo_tot_num' : 49, -'alpha' : 17, -'HF_alpha' : 0x000000000001FFFF, -'beta' : 16, -'HF_beta' : 0x000000000000FFFF, - }, - 'O2-.ezfio' : { - 'mo_tot_num' : 30, -'alpha' : 9, -'HF_alpha' : 0x00000000000001FF, -'beta' : 8, -'HF_beta' : 0x00000000000000FF, - }, - 'O2.ezfio' : { - 'mo_tot_num' : 30, -'alpha' : 9, -'HF_alpha' : 0x00000000000001FF, -'beta' : 7, -'HF_beta' : 0x000000000000007F, - }, - 'O2+.ezfio' : { - 'mo_tot_num' : 30, -'alpha' : 8, -'HF_alpha' : 0x00000000000000FF, -'beta' : 7, -'HF_beta' : 0x000000000000007F, - }, - 'O2S.ezfio' : { - 'mo_tot_num' : 49, -'alpha' : 16, -'HF_alpha' : 0x000000000000FFFF, -'beta' : 16, -'HF_beta' : 0x000000000000FFFF, - }, - 'O2Si.ezfio' : { - 'mo_tot_num' : 49, -'alpha' : 15, -'HF_alpha' : 0x0000000000007FFF, -'beta' : 15, -'HF_beta' : 0x0000000000007FFF, - }, - 'O3.ezfio' : { - 'mo_tot_num' : 45, -'alpha' : 12, -'HF_alpha' : 0x0000000000000FFF, -'beta' : 12, -'HF_beta' : 0x0000000000000FFF, - }, - 'OCl.ezfio' : { - 'mo_tot_num' : 34, -'alpha' : 13, -'HF_alpha' : 0x0000000000001FFF, -'beta' : 12, -'HF_beta' : 0x0000000000000FFF, - }, - 'O-.ezfio' : { - 'mo_tot_num' : 15, -'alpha' : 5, -'HF_alpha' : 0x000000000000001F, -'beta' : 4, -'HF_beta' : 0x000000000000000F, - }, - 'O.ezfio' : { - 'mo_tot_num' : 15, -'alpha' : 5, -'HF_alpha' : 0x000000000000001F, -'beta' : 3, -'HF_beta' : 0x0000000000000007, - }, - 'O+.ezfio' : { - 'mo_tot_num' : 15, -'alpha' : 5, -'HF_alpha' : 0x000000000000001F, -'beta' : 2, -'HF_beta' : 0x0000000000000003, - }, - 'OH2.ezfio' : { - 'mo_tot_num' : 25, -'alpha' : 5, -'HF_alpha' : 0x000000000000001F, -'beta' : 5, -'HF_beta' : 0x000000000000001F, - }, - 'OH2+.ezfio' : { - 'mo_tot_num' : 25, -'alpha' : 5, -'HF_alpha' : 0x000000000000001F, -'beta' : 4, -'HF_beta' : 0x000000000000000F, - }, - 'OH3+.ezfio' : { - 'mo_tot_num' : 30, -'alpha' : 5, -'HF_alpha' : 0x000000000000001F, -'beta' : 5, -'HF_beta' : 0x000000000000001F, - }, - 'OH-.ezfio' : { - 'mo_tot_num' : 20, -'alpha' : 5, -'HF_alpha' : 0x000000000000001F, -'beta' : 5, -'HF_beta' : 0x000000000000001F, - }, - 'OH.ezfio' : { - 'mo_tot_num' : 20, -'alpha' : 5, -'HF_alpha' : 0x000000000000001F, -'beta' : 4, -'HF_beta' : 0x000000000000000F, - }, - 'OH+.ezfio' : { - 'mo_tot_num' : 20, -'alpha' : 5, -'HF_alpha' : 0x000000000000001F, -'beta' : 3, -'HF_beta' : 0x0000000000000007, - }, - 'OMg.ezfio' : { - 'mo_tot_num' : 34, -'alpha' : 10, -'HF_alpha' : 0x00000000000003FF, -'beta' : 10, -'HF_beta' : 0x00000000000003FF, - }, - 'ONa.ezfio' : { - 'mo_tot_num' : 34, -'alpha' : 10, -'HF_alpha' : 0x00000000000003FF, -'beta' : 9, -'HF_beta' : 0x00000000000001FF, - }, - 'OP-.ezfio' : { - 'mo_tot_num' : 34, -'alpha' : 13, -'HF_alpha' : 0x0000000000001FFF, -'beta' : 11, -'HF_beta' : 0x00000000000007FF, - }, - 'OP.ezfio' : { - 'mo_tot_num' : 34, -'alpha' : 12, -'HF_alpha' : 0x0000000000000FFF, -'beta' : 11, -'HF_beta' : 0x00000000000007FF, - }, - 'OPH.ezfio' : { - 'mo_tot_num' : 39, -'alpha' : 12, -'HF_alpha' : 0x0000000000000FFF, -'beta' : 12, -'HF_beta' : 0x0000000000000FFF, - }, - 'OS.ezfio' : { - 'mo_tot_num' : 34, -'alpha' : 13, -'HF_alpha' : 0x0000000000001FFF, -'beta' : 11, -'HF_beta' : 0x00000000000007FF, - }, - 'OSi.ezfio' : { - 'mo_tot_num' : 34, -'alpha' : 11, -'HF_alpha' : 0x00000000000007FF, -'beta' : 11, -'HF_beta' : 0x00000000000007FF, - }, - 'P2.ezfio' : { - 'mo_tot_num' : 38, -'alpha' : 15, -'HF_alpha' : 0x0000000000007FFF, -'beta' : 15, -'HF_beta' : 0x0000000000007FFF, - }, - 'P2+.ezfio' : { - 'mo_tot_num' : 38, -'alpha' : 15, -'HF_alpha' : 0x0000000000007FFF, -'beta' : 14, -'HF_beta' : 0x0000000000003FFF, - }, - 'PCl.ezfio' : { - 'mo_tot_num' : 38, -'alpha' : 17, -'HF_alpha' : 0x000000000001FFFF, -'beta' : 15, -'HF_beta' : 0x0000000000007FFF, - }, - 'P-.ezfio' : { - 'mo_tot_num' : 19, -'alpha' : 9, -'HF_alpha' : 0x00000000000001FF, -'beta' : 7, -'HF_beta' : 0x000000000000007F, - }, - 'P.ezfio' : { - 'mo_tot_num' : 19, -'alpha' : 9, -'HF_alpha' : 0x00000000000001FF, -'beta' : 6, -'HF_beta' : 0x000000000000003F, - }, - 'PH2-.ezfio' : { - 'mo_tot_num' : 29, -'alpha' : 9, -'HF_alpha' : 0x00000000000001FF, -'beta' : 9, -'HF_beta' : 0x00000000000001FF, - }, - 'PH2.ezfio' : { - 'mo_tot_num' : 29, -'alpha' : 9, -'HF_alpha' : 0x00000000000001FF, -'beta' : 8, -'HF_beta' : 0x00000000000000FF, - }, - 'PH2+.ezfio' : { - 'mo_tot_num' : 29, -'alpha' : 8, -'HF_alpha' : 0x00000000000000FF, -'beta' : 8, -'HF_beta' : 0x00000000000000FF, - }, - 'PH3.ezfio' : { - 'mo_tot_num' : 34, -'alpha' : 9, -'HF_alpha' : 0x00000000000001FF, -'beta' : 9, -'HF_beta' : 0x00000000000001FF, - }, - 'PH3+.ezfio' : { - 'mo_tot_num' : 34, -'alpha' : 9, -'HF_alpha' : 0x00000000000001FF, -'beta' : 8, -'HF_beta' : 0x00000000000000FF, - }, - 'PH4+.ezfio' : { - 'mo_tot_num' : 39, -'alpha' : 9, -'HF_alpha' : 0x00000000000001FF, -'beta' : 9, -'HF_beta' : 0x00000000000001FF, - }, - 'PH-.ezfio' : { - 'mo_tot_num' : 24, -'alpha' : 9, -'HF_alpha' : 0x00000000000001FF, -'beta' : 8, -'HF_beta' : 0x00000000000000FF, - }, - 'PH.ezfio' : { - 'mo_tot_num' : 24, -'alpha' : 9, -'HF_alpha' : 0x00000000000001FF, -'beta' : 7, -'HF_beta' : 0x000000000000007F, - }, - 'PS.ezfio' : { - 'mo_tot_num' : 38, -'alpha' : 16, -'HF_alpha' : 0x000000000000FFFF, -'beta' : 15, -'HF_beta' : 0x0000000000007FFF, - }, - 'S2-.ezfio' : { - 'mo_tot_num' : 38, -'alpha' : 17, -'HF_alpha' : 0x000000000001FFFF, -'beta' : 16, -'HF_beta' : 0x000000000000FFFF, - }, - 'S2.ezfio' : { - 'mo_tot_num' : 38, -'alpha' : 17, -'HF_alpha' : 0x000000000001FFFF, -'beta' : 15, -'HF_beta' : 0x0000000000007FFF, - }, - 'S-.ezfio' : { - 'mo_tot_num' : 19, -'alpha' : 9, -'HF_alpha' : 0x00000000000001FF, -'beta' : 8, -'HF_beta' : 0x00000000000000FF, - }, - 'S.ezfio' : { - 'mo_tot_num' : 19, -'alpha' : 9, -'HF_alpha' : 0x00000000000001FF, -'beta' : 7, -'HF_beta' : 0x000000000000007F, - }, - 'S+.ezfio' : { - 'mo_tot_num' : 19, -'alpha' : 9, -'HF_alpha' : 0x00000000000001FF, -'beta' : 6, -'HF_beta' : 0x000000000000003F, - }, - 'SH2.ezfio' : { - 'mo_tot_num' : 29, -'alpha' : 9, -'HF_alpha' : 0x00000000000001FF, -'beta' : 9, -'HF_beta' : 0x00000000000001FF, - }, - 'SH2+.ezfio' : { - 'mo_tot_num' : 29, -'alpha' : 9, -'HF_alpha' : 0x00000000000001FF, -'beta' : 8, -'HF_beta' : 0x00000000000000FF, - }, - 'SH3+.ezfio' : { - 'mo_tot_num' : 34, -'alpha' : 9, -'HF_alpha' : 0x00000000000001FF, -'beta' : 9, -'HF_beta' : 0x00000000000001FF, - }, - 'SH-.ezfio' : { - 'mo_tot_num' : 24, -'alpha' : 9, -'HF_alpha' : 0x00000000000001FF, -'beta' : 9, -'HF_beta' : 0x00000000000001FF, - }, - 'SH.ezfio' : { - 'mo_tot_num' : 24, -'alpha' : 9, -'HF_alpha' : 0x00000000000001FF, -'beta' : 8, -'HF_beta' : 0x00000000000000FF, - }, - 'SH+.ezfio' : { - 'mo_tot_num' : 24, -'alpha' : 9, -'HF_alpha' : 0x00000000000001FF, -'beta' : 7, -'HF_beta' : 0x000000000000007F, - }, - 'Si2.ezfio' : { - 'mo_tot_num' : 38, -'alpha' : 15, -'HF_alpha' : 0x0000000000007FFF, -'beta' : 13, -'HF_beta' : 0x0000000000001FFF, - }, - 'SiCl.ezfio' : { - 'mo_tot_num' : 38, -'alpha' : 16, -'HF_alpha' : 0x000000000000FFFF, -'beta' : 15, -'HF_beta' : 0x0000000000007FFF, - }, - 'Si-.ezfio' : { - 'mo_tot_num' : 19, -'alpha' : 9, -'HF_alpha' : 0x00000000000001FF, -'beta' : 6, -'HF_beta' : 0x000000000000003F, - }, - 'Si.ezfio' : { - 'mo_tot_num' : 19, -'alpha' : 8, -'HF_alpha' : 0x00000000000000FF, -'beta' : 6, -'HF_beta' : 0x000000000000003F, - }, - 'SiH2_1A1.ezfio' : { - 'mo_tot_num' : 29, -'alpha' : 8, -'HF_alpha' : 0x00000000000000FF, -'beta' : 8, -'HF_beta' : 0x00000000000000FF, - }, - 'SiH2_3B1.ezfio' : { - 'mo_tot_num' : 29, -'alpha' : 9, -'HF_alpha' : 0x00000000000001FF, -'beta' : 7, -'HF_beta' : 0x000000000000007F, - }, - 'SiH2-.ezfio' : { - 'mo_tot_num' : 29, -'alpha' : 9, -'HF_alpha' : 0x00000000000001FF, -'beta' : 8, -'HF_beta' : 0x00000000000000FF, - }, - 'SiH3-.ezfio' : { - 'mo_tot_num' : 34, -'alpha' : 9, -'HF_alpha' : 0x00000000000001FF, -'beta' : 9, -'HF_beta' : 0x00000000000001FF, - }, - 'SiH3.ezfio' : { - 'mo_tot_num' : 34, -'alpha' : 9, -'HF_alpha' : 0x00000000000001FF, -'beta' : 8, -'HF_beta' : 0x00000000000000FF, - }, - 'SiH4.ezfio' : { - 'mo_tot_num' : 39, -'alpha' : 9, -'HF_alpha' : 0x00000000000001FF, -'beta' : 9, -'HF_beta' : 0x00000000000001FF, - }, - 'SiH4+.ezfio' : { - 'mo_tot_num' : 39, -'alpha' : 9, -'HF_alpha' : 0x00000000000001FF, -'beta' : 8, -'HF_beta' : 0x00000000000000FF, - }, - 'SiH-.ezfio' : { - 'mo_tot_num' : 24, -'alpha' : 9, -'HF_alpha' : 0x00000000000001FF, -'beta' : 7, -'HF_beta' : 0x000000000000007F, - }, - 'SiH.ezfio' : { - 'mo_tot_num' : 24, -'alpha' : 8, -'HF_alpha' : 0x00000000000000FF, -'beta' : 7, -'HF_beta' : 0x000000000000007F, - }, - 'SiS.ezfio' : { - 'mo_tot_num' : 38, -'alpha' : 15, -'HF_alpha' : 0x0000000000007FFF, -'beta' : 15, -'HF_beta' : 0x0000000000007FFF, - }, -} diff --git a/src/CID/NEEDED_MODULES b/src/CID/NEEDED_MODULES index 4b91f009..3832d4c1 100644 --- a/src/CID/NEEDED_MODULES +++ b/src/CID/NEEDED_MODULES @@ -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 + diff --git a/src/CID_SC2_selected/NEEDED_MODULES b/src/CID_SC2_selected/NEEDED_MODULES index bb98e702..e372b444 100644 --- a/src/CID_SC2_selected/NEEDED_MODULES +++ b/src/CID_SC2_selected/NEEDED_MODULES @@ -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 + diff --git a/src/CID_selected/NEEDED_MODULES b/src/CID_selected/NEEDED_MODULES index ac42ef59..e0486dce 100644 --- a/src/CID_selected/NEEDED_MODULES +++ b/src/CID_selected/NEEDED_MODULES @@ -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 + diff --git a/src/CIS/NEEDED_MODULES b/src/CIS/NEEDED_MODULES index 4b91f009..847ba574 100644 --- a/src/CIS/NEEDED_MODULES +++ b/src/CIS/NEEDED_MODULES @@ -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 diff --git a/src/CISD/NEEDED_MODULES b/src/CISD/NEEDED_MODULES index 4b91f009..847ba574 100644 --- a/src/CISD/NEEDED_MODULES +++ b/src/CISD/NEEDED_MODULES @@ -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 diff --git a/src/CISD/tests/Makefile b/src/CISD/tests/Makefile deleted file mode 100644 index 77bd84ba..00000000 --- a/src/CISD/tests/Makefile +++ /dev/null @@ -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 - - diff --git a/src/CISD/tests/test_cisd.irp.f b/src/CISD/tests/test_cisd.irp.f deleted file mode 100644 index f8623847..00000000 --- a/src/CISD/tests/test_cisd.irp.f +++ /dev/null @@ -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 - diff --git a/src/CISD_SC2_selected/NEEDED_MODULES b/src/CISD_SC2_selected/NEEDED_MODULES index c0f534d2..e372b444 100644 --- a/src/CISD_SC2_selected/NEEDED_MODULES +++ b/src/CISD_SC2_selected/NEEDED_MODULES @@ -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 + diff --git a/src/CISD_selected/NEEDED_MODULES b/src/CISD_selected/NEEDED_MODULES index ac42ef59..e0486dce 100644 --- a/src/CISD_selected/NEEDED_MODULES +++ b/src/CISD_selected/NEEDED_MODULES @@ -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 + diff --git a/src/CISD_selected/tests/Makefile b/src/CISD_selected/tests/Makefile deleted file mode 100644 index 77bd84ba..00000000 --- a/src/CISD_selected/tests/Makefile +++ /dev/null @@ -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 - - diff --git a/src/CIS_dressed/CIS_DT_lapack.irp.f b/src/CIS_dressed/CIS_DT_lapack.irp.f deleted file mode 100644 index a6863fa4..00000000 --- a/src/CIS_dressed/CIS_DT_lapack.irp.f +++ /dev/null @@ -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*,' = ',CIS_states_properties(1,i) - print*,' = ',CIS_states_properties(2,i) - print*,' = ',CIS_states_properties(3,i) - print*,' = ',CIS_states_properties(4,i) - print*,' = ',CIS_states_properties(5,i) - print*,' = ',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 diff --git a/src/CIS_dressed/CIS_D_lapack.irp.f b/src/CIS_dressed/CIS_D_lapack.irp.f deleted file mode 100644 index 9da91270..00000000 --- a/src/CIS_dressed/CIS_D_lapack.irp.f +++ /dev/null @@ -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*,' = ',CIS_states_properties(1,i) - print*,' = ',CIS_states_properties(2,i) - print*,' = ',CIS_states_properties(3,i) - print*,' = ',CIS_states_properties(4,i) - print*,' = ',CIS_states_properties(5,i) - print*,' = ',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 diff --git a/src/CIS_dressed/CIS_full.irp.f b/src/CIS_dressed/CIS_full.irp.f deleted file mode 100644 index 03194f7a..00000000 --- a/src/CIS_dressed/CIS_full.irp.f +++ /dev/null @@ -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 diff --git a/src/CIS_dressed/CIS_providers.irp.f b/src/CIS_dressed/CIS_providers.irp.f deleted file mode 100644 index 7727103d..00000000 --- a/src/CIS_dressed/CIS_providers.irp.f +++ /dev/null @@ -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 - ! - 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 - ! - 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 -! ! -! 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 diff --git a/src/CIS_dressed/EN2.irp.f b/src/CIS_dressed/EN2.irp.f deleted file mode 100644 index 2b3af615..00000000 --- a/src/CIS_dressed/EN2.irp.f +++ /dev/null @@ -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 diff --git a/src/CIS_dressed/MP2.irp.f b/src/CIS_dressed/MP2.irp.f deleted file mode 100644 index 0d9a8bb0..00000000 --- a/src/CIS_dressed/MP2.irp.f +++ /dev/null @@ -1,1295 +0,0 @@ - BEGIN_PROVIDER [double precision, MP2_corr_energy] - &BEGIN_PROVIDER [double precision, p_imp,(elec_alpha_num+1:n_act_cis)] - &BEGIN_PROVIDER [double precision, h_imp,(n_core_cis+1:elec_alpha_num)] - &BEGIN_PROVIDER [double precision, hp_imp,(n_core_cis+1:elec_alpha_num,elec_alpha_num+1:n_act_cis)] - - BEGIN_DOC - !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) - 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 - - - - MP2_corr_energy=0.d0 - - do k =elec_beta_num + 1, n_act_cis - p_imp(k)=0.d0 - enddo - - - do i=n_core_cis+1,elec_alpha_num - h_imp(i)=0.d0 - - e_i=Fock_matrix_diag_mo(i) - - do k=elec_alpha_num+1,n_act_cis - hp_imp(i,k)=0.d0 - - e_k=Fock_matrix_diag_mo(k) - delta_e_ik=e_i-e_k - - !same spin contribution for MP2_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 MP2_corr_energy and a part of the contribution to p_imp and h_imp - do l=k+1,n_act_cis - e_l=Fock_matrix_diag_mo(l) - delta_e=delta_e_ikj-e_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)/delta_e - - MP2_corr_energy=MP2_corr_energy+2*hij - p_imp(k)=p_imp(k)+hij - h_imp(i)=h_imp(i)+hij - - enddo - - !remaining same spin contribution for p_imp - do l=elec_alpha_num+1,k-1 - e_l=Fock_matrix_diag_mo(l) - delta_e=delta_e_ikj-e_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)/delta_e - - p_imp(k)=p_imp(k)+hij - - enddo - enddo - - !remaining same spin contribution for h_imp - do j=n_core_cis+1,i-1 - e_j=Fock_matrix_diag_mo(j) - delta_e_ikj=delta_e_ik+e_j - - do l=k+1,n_act_cis - e_l=Fock_matrix_diag_mo(l) - delta_e=delta_e_ikj-e_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)/delta_e - - h_imp(i)=h_imp(i)+hij - - enddo - enddo - - !same spin contribution for hp_imp - do j=n_core_cis+1,elec_alpha_num - e_j=Fock_matrix_diag_mo(j) - delta_e_ikj=delta_e_ik+e_j - - do l=elec_alpha_num+1,n_act_cis - e_l=Fock_matrix_diag_mo(l) - delta_e=delta_e_ikj-e_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)/delta_e - - hp_imp(i,k)=hp_imp(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 - - direct=get_mo_bielec_integral(i,j,k,l,mo_integrals_map) - - hij=direct*direct/delta_e - - MP2_corr_energy=MP2_corr_energy+hij - p_imp(k)=p_imp(k)+hij - h_imp(i)=h_imp(i)+hij - hp_imp(i,k)=hp_imp(i,k)+hij - - enddo - enddo - enddo - enddo - - print*,'MP2 correlation energy=',MP2_corr_energy - - END_PROVIDER - - - - - BEGIN_PROVIDER [integer, size_psi_CIS] - - BEGIN_DOC - !Definition of the size of the CIS vector - END_DOC - - implicit none - size_psi_CIS=(elec_alpha_num-n_core_cis)*(n_act_cis-elec_alpha_num)*2+1 !!!Is this still correct for open shell systems??? - print*,'size_psi_CIS = ',size_psi_CIS - - END_PROVIDER - - - BEGIN_PROVIDER [double precision, diag_elements_sorted, (size_psi_CIS)] - &BEGIN_PROVIDER [integer , diag_elements_sorted_index, (size_psi_CIS)] - BEGIN_DOC - !Array of the energy of the CIS determinants sorted by energy and - !Index in the CIS matrix - END_DOC - - implicit none - integer :: iorder(size_psi_CIS),i - - print*,'diag_elements_sorted' - - do i = 1,size_psi_CIS - diag_elements_sorted(i) = diag_elements(i) - iorder(i) = i - enddo - - call dsort(diag_elements_sorted,iorder,size_psi_CIS) - - do i = 1,size_psi_CIS - diag_elements_sorted(i) = diag_elements(iorder(i)) - diag_elements_sorted_index(i) = iorder(i) - enddo - - END_PROVIDER - - - - - - - BEGIN_PROVIDER [double precision, eigenvalues_dressed_CIS,(n_state_CIS)] - - BEGIN_DOC - !The first states of the dressed CIS matrix - END_DOC - - implicit none - integer :: i,j,k - double precision :: s2,e_corr,tmp - double precision,allocatable :: coefs_tmp(:) - double precision,allocatable :: eigvalues(:),eigvectors(:,:) - double precision,allocatable :: delta_H_trip(:,:) - double precision,allocatable :: delta_H_matrix_doub(:,:) - double precision,allocatable :: delta_H_matrix_dpdiscon(:,:) - double precision,allocatable :: delta_H_matrix(:,:) - double precision :: eigenvalues_dressed_CIS_D(n_state_CIS) - double precision :: eigenvalues_dressed_CIS_DT(n_state_CIS) - double precision,allocatable :: eigvald(:),eigvecd(:,:) - allocate(eigvalues(size_psi_CIS),eigvectors(size_psi_CIS,size_psi_CIS),delta_H_trip(size_psi_CIS,size_psi_CIS),delta_H_matrix_doub(size_psi_CIS,size_psi_CIS),delta_H_matrix(size_psi_CIS,size_psi_CIS)) - allocate (eigvald(size_psi_CIS),eigvecd(size_psi_CIS,size_psi_CIS),coefs_tmp(size_psi_CIS),delta_H_matrix_dpdiscon(size_psi_CIS,size_psi_CIS) ) - - print*,'eigenvalues_dressed_CIS' - - provide coefs_CIS - do i = 1,n_state_CIS - - write(66,*),'i=',i - - call dress_by_doubles(eigenvalues_CIS(i),coefs_CIS(1,i),delta_H_matrix,size_psi_CIS) !dressing of the Doubles - do j = 1,size_psi_CIS - do k = 1,size_psi_CIS - delta_H_matrix(j,k)=delta_H_matrix(j,k)+H_CIS(j,k) - - delta_H_matrix_doub(j,k)=delta_H_matrix(j,k) - delta_H_matrix(j,k)=delta_H_matrix(j,k)+delta_H_trip(j,k) - delta_H_matrix_dpdiscon(j,k)=delta_H_matrix(j,k) - enddo - delta_H_matrix(j,j)=delta_H_matrix(j,j)+dress_T_discon_array_CIS(j) !dressing by the disconnected Triples - enddo - - - - - call lapack_diag(eigvalues,eigvectors,delta_H_matrix_doub,size_psi_CIS,size_psi_CIS) - double precision :: overlap - double precision :: max_overlap - integer :: i_overlap - 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 - ! - enddo -! print*,'i_overlap = ',i_overlap - eigenvalues_dressed_CIS_D(i) = eigvalues(i_overlap) - - do j = 1,size_psi_CIS - coefs_tmp(j) = eigvectors(j,i_overlap) - - enddo - call get_s2_u0(psi_CIS,coefs_tmp,size_psi_CIS,size_psi_CIS,s2) -! print*,'s2(D)=',s2 -! print*,'' -! print*,'diagonal elements sorted(i) =',diag_elements_sorted(i) -! print*,'eigenvalues of the CIS(i) =',eigenvalues_CIS(i) -! print*,'eigenvalues dressed by Doubles (D) =',eigenvalues_dressed_CIS_D(i) - -! write(12,*),'' -! write(12,*),'i=',i -! write(12,*),'eigenvalues of the CIS(i) =',eigenvalues_CIS(i) -! write(12,*),'diagonal elements sorted(i)=',diag_elements_sorted(i) -! write(12,*),'' -! write(12,*),'s2(D)=',s2 -! write(12,*),'eigenvalues dressed by Doubles (D) =',eigenvalues_dressed_CIS_D(i) - - write(66,*),'CIS-HF ',eigenvalues_CIS(i)-eigenvalues_CIS(1) - write(66,*),'Doub-HF ',eigenvalues_dressed_CIS_D(i)-eigenvalues_dressed_CIS_D(1) - - call lapack_diag(eigvalues,eigvectors,delta_H_matrix_dpdiscon,size_psi_CIS,size_psi_CIS) - 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 - ! - enddo -! print*,'i_overlap = ',i_overlap - - - eigenvalues_dressed_CIS_DT(i) = eigvalues(i_overlap) - - do j = 1,size_psi_CIS - coefs_tmp(j) = eigvectors(j,i_overlap) - enddo - - call get_s2_u0(psi_CIS,coefs_tmp,size_psi_CIS,size_psi_CIS,s2) - -! write(12,*),'s2(D+cT)=',s2 -! write(12,*),'eigenvalues dressed by D and connected Triples=',eigenvalues_dressed_CIS_DT(i) -! print*,'s2(DcT)=',s2 -! print*,'eigenvalues dressed D and cT=',eigenvalues_dressed_CIS_DT(i) - - write(66,*),'D+cT-HF ',eigenvalues_dressed_CIS_DT(i)-eigenvalues_dressed_CIS_DT(1) - - - - call lapack_diag(eigvalues,eigvectors,delta_H_matrix,size_psi_CIS,size_psi_CIS) - 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 - ! - enddo -! print*,'i_overlap = ',i_overlap - - - eigenvalues_dressed_CIS(i) = eigvalues(i_overlap) - - - do j = 1,size_psi_CIS - coefs_tmp(j) = eigvectors(j,i_overlap) - enddo - call get_s2_u0(psi_CIS,coefs_tmp,size_psi_CIS,size_psi_CIS,s2) - -! print*,'s2(Tot)=',s2 -! print*,'eigenvalues dressed =',eigenvalues_dressed_CIS(i) - -! write(12,*),'' -! write(12,*),'s2(tot)=',s2 -! write(12,*),'eigenvalues of dressed CIS(i)=',eigenvalues_dressed_CIS(i) - - write(66,*)'Eigval-HF ',eigenvalues_dressed_CIS(i)-eigenvalues_dressed_CIS(1) - enddo - - deallocate(eigvalues,eigvectors,delta_H_trip,delta_H_matrix_doub,delta_H_matrix_dpdiscon) - deallocate (eigvald,eigvecd,coefs_tmp) -!call system ( "mkdir results_$(date +%d%m%y_%I%M)" ) -!call system ( "cp ../newcode/MP2.irp.f results_$(date +%d%m%y_%I%M)" ) -!call system ( "mv fort.10 Ecorr.out" ) -!call system ( "mv fort.11 CIS.out" ) -!call system ( "mv fort.12 Dressing.out" ) -!call system ( "mv fort.66 delta_e_states" ) -!call system ( "cp Ecorr.out results_$(date +%d%m%y_%I%M)" ) -!call system ( "cp CIS.out results_$(date +%d%m%y_%I%M)" ) -!call system ( "cp Dressing.out results_$(date +%d%m%y_%I%M)" ) -!call system ( "cp delta_e_states results_$(date +%d%m%y_%I%M)" ) -!call system ( "rm delta_e_states" ) -!call system ( "rm Ecorr.out" ) -!call system ( "rm CIS.out" ) -!call system ( "rm Dressing.out" ) - - END_PROVIDER - - - BEGIN_PROVIDER [double precision, dress_T_discon,(n_core_cis+1:elec_alpha_num,elec_alpha_num+1:n_act_cis)] - &BEGIN_PROVIDER [double precision, dress_T_discon_array_CIS,(size_psi_CIS)] - - BEGIN_DOC - !Calculation of the dressing by the disconnected Triples, via the impossible - END_DOC - - implicit none - integer :: i,k !variables for going over the occupied (i) and virutal (k) - integer :: key !key for CIS-matrix - - print*,'dress_T_discon' - print*,'mp2_dressing = ',mp2_dressing - - if(mp2_dressing)then - dress_T_discon_array_CIS(1)=MP2_corr_energy - - do i=n_core_cis+1,elec_alpha_num - do k=elec_alpha_num+1,n_act_cis - key=psi_CIS_adress(i,k) - - dress_T_discon(i,k)=MP2_corr_energy-p_imp(k)-h_imp(i)+hp_imp(i,k) - - dress_T_discon_array_CIS(key) = dress_T_discon(i,k) - dress_T_discon_array_CIS(key+1) = dress_T_discon(i,k) - - enddo - enddo - - else !EN Dressing - dress_T_discon_array_CIS(1)=EN2_corr_energy - - do i=n_core_cis+1,elec_alpha_num - do k=elec_alpha_num+1,n_act_cis - key=psi_CIS_adress(i,k) - - dress_T_discon(i,k)=EN2_corr_energy-p_imp_EN(k)-h_imp_EN(i)+hp_imp_EN(i,k) - - dress_T_discon_array_CIS(key) = dress_T_discon(i,k) - dress_T_discon_array_CIS(key+1) = dress_T_discon(i,k) - - enddo - enddo - end if - - END_PROVIDER - - - subroutine dress_by_doubles(ref_energy,coefs,delta_H_matrix,ndet) - - use bitmasks - implicit none - integer, intent(in) :: ndet - double precision, intent(in) :: ref_energy - double precision, intent(in) ::coefs(size_psi_CIS) - double precision, intent(out) :: delta_H_matrix(ndet,ndet) - - integer :: i,j,k,l !variables for going over the occupied (i,j) and virutal (k,l) - integer :: key !key for CIS-matrix - integer :: a,b,i_ok !control variables - integer(bit_kind) :: key_out(N_int,2) !Doubles - integer :: ispin1,ispin2 !spin variables - integer :: degree,i_count_connected - double precision :: hmD,hij,hij_array(ndet),hij_index(ndet) - double precision :: delta_hij - double precision :: delta_e , e_double!delta epsilons - double precision :: accu_H_mD,diag_H_mat_elem - double precision :: epsilon_D,s2 - - print*,'dress_by_doubles' - - double precision :: accu,accu_2 - accu = 0.d0 - accu_2 = 0.d0 - do i =1,ndet - accu += coefs(i) * coefs(i) - enddo - if (dabs(accu-1.d0) > 1.d-10)then - print*,'coefficients not normalized !!' - print*,accu - !stop - endif - - accu = 0.d0 - if(standard_doubles)then - delta_H_matrix = 0.d0 - - do i=n_core_cis+1,elec_alpha_num - - do k=elec_alpha_num+1,n_act_cis - - !same spin contribution - do j=i+1,elec_alpha_num - - do l=k+1,n_act_cis - !Alpha - ispin1=1 - ispin2=1 - - call diexcitation(i,j,k,l,ispin1,ispin2,ref_bitmask,key_out,i_ok,N_int) - - e_double =diag_H_mat_elem(key_out,N_int) - - delta_e = 1.d0 / (ref_energy - e_double) - - i_count_connected = 0 - - do a=2, ndet - call get_excitation_degree(key_out,psi_CIS(1,1,a),degree,N_int) - - if (degree /= 1 .and.degree /= 2) cycle - - call i_H_j(key_out,psi_CIS(1,1,a),N_int,hij) - - if (dabs(hij).le.1.d-10) cycle - - i_count_connected = i_count_connected +1 - - hij_array(i_count_connected) = hij - hij_index(i_count_connected) = a - - enddo - - do a=1,i_count_connected - delta_hij = hij_array(a)*hij_array(a) * delta_e - - delta_H_matrix(hij_index(a),hij_index(a))=delta_H_matrix(hij_index(a),hij_index(a))+delta_hij - - do b=a+1,i_count_connected - delta_hij = hij_array(a)*hij_array(b) * delta_e - - delta_H_matrix(hij_index(a),hij_index(b))=delta_H_matrix(hij_index(a),hij_index(b))+delta_hij - delta_H_matrix(hij_index(b),hij_index(a))=delta_H_matrix(hij_index(b),hij_index(a))+delta_hij - - enddo - enddo - - !Beta - ispin1=2 - ispin2=2 - - call diexcitation(i,j,k,l,ispin1,ispin2,ref_bitmask,key_out,i_ok,N_int) - - e_double =diag_H_mat_elem(key_out,N_int) - delta_e = 1.d0 / (ref_energy - e_double) - - i_count_connected = 0 - - do a=2, ndet - call get_excitation_degree(key_out,psi_CIS(1,1,a),degree,N_int) - - if (degree /= 1 .and.degree /= 2) cycle - call i_H_j(key_out,psi_CIS(1,1,a),N_int,hij) - if (dabs(hij).le.1.d-10) cycle - - i_count_connected = i_count_connected +1 - - hij_array(i_count_connected) = hij - hij_index(i_count_connected) = a - - enddo - - do a=1,i_count_connected - delta_hij = hij_array(a)*hij_array(a)*delta_e - - delta_H_matrix(hij_index(a),hij_index(a))=delta_H_matrix(hij_index(a),hij_index(a))+delta_hij - - do b=a+1,i_count_connected - delta_hij = hij_array(a)*hij_array(b)*delta_e - - delta_H_matrix(hij_index(a),hij_index(b))=delta_H_matrix(hij_index(a),hij_index(b))+delta_hij - delta_H_matrix(hij_index(b),hij_index(a))=delta_H_matrix(hij_index(b),hij_index(a))+delta_hij - - enddo - enddo - - enddo - enddo - - !different spin contribution - do j=n_core_cis+1,elec_beta_num - - do l=elec_beta_num+1,n_act_cis - ispin1=2 - ispin2=1 - - hij_array=0.d0 - - - call diexcitation(i,j,k,l,ispin1,ispin2,ref_bitmask,key_out,i_ok,N_int) - - e_double =diag_H_mat_elem(key_out,N_int) - delta_e = 1.d0 / (ref_energy - e_double) - - i_count_connected = 0 - - do a=2, ndet - call get_excitation_degree(key_out,psi_CIS(1,1,a),degree,N_int) - - if (degree /= 1 .and.degree /= 2) cycle - - call i_H_j(key_out,psi_CIS(1,1,a),N_int,hij) - - if (dabs(hij).le.1.d-10) cycle - - i_count_connected = i_count_connected +1 - - hij_array(i_count_connected) = hij - hij_index(i_count_connected) = a - - enddo - - do a=1,i_count_connected - delta_hij = hij_array(a)*hij_array(a)*delta_e - - delta_H_matrix(hij_index(a),hij_index(a))=delta_H_matrix(hij_index(a),hij_index(a))+delta_hij - - do b=a+1,i_count_connected - delta_hij = hij_array(a)*hij_array(b)*delta_e - - delta_H_matrix(hij_index(a),hij_index(b))=delta_H_matrix(hij_index(a),hij_index(b))+delta_hij - delta_H_matrix(hij_index(b),hij_index(a))=delta_H_matrix(hij_index(b),hij_index(a))+delta_hij - - enddo - enddo - - enddo - enddo - enddo - enddo - - else !2x2 Matrix diagonalisation - - - delta_H_matrix = 0.d0 - - do i=n_core_cis+1,elec_alpha_num - - do k=elec_alpha_num+1,n_act_cis - - !same spin contribution - do j=i+1,elec_alpha_num - - do l=k+1,n_act_cis - !Alpha - ispin1=1 - ispin2=1 - - call diexcitation(i,j,k,l,ispin1,ispin2,ref_bitmask,key_out,i_ok,N_int) - - e_double =diag_H_mat_elem(key_out,N_int) - - i_count_connected = 0 - accu_H_md=0.d0 - - do a=2, ndet - call get_excitation_degree(key_out,psi_CIS(1,1,a),degree,N_int) - - if (degree /= 1 .and.degree /= 2) cycle - - call i_H_j(key_out,psi_CIS(1,1,a),N_int,hij) - - if (dabs(hij).le.1.d-10) cycle - - i_count_connected = i_count_connected +1 - - hij_array(i_count_connected) = hij - hij_index(i_count_connected) = a - - accu_H_mD=accu_H_mD+(coefs(a))*hij - - enddo - - hmD=accu_H_mD - -! if (dabs(hmD).le.1.d-7) cycle - - epsilon_D=0.5*((e_double-ref_energy)-sqrt((ref_energy -e_double)*(ref_energy -e_double)+4*hmD*hmD)) - if (dabs(hmD*hmD).le.1.d-10.or.dabs(epsilon_D).le.1.d-10) cycle - accu += epsilon_D - accu_2 += hmD*hmD - - delta_e = epsilon_D/(hmD*hmD) - do a=1,i_count_connected - delta_hij = hij_array(a)*hij_array(a) * delta_e - - delta_H_matrix(hij_index(a),hij_index(a))=delta_H_matrix(hij_index(a),hij_index(a))+delta_hij - - do b=a+1,i_count_connected - delta_hij = hij_array(a)*hij_array(b) * delta_e - - delta_H_matrix(hij_index(a),hij_index(b))=delta_H_matrix(hij_index(a),hij_index(b))+delta_hij - delta_H_matrix(hij_index(b),hij_index(a))=delta_H_matrix(hij_index(b),hij_index(a))+delta_hij - - enddo - enddo - - !Beta - ispin1=2 - ispin2=2 - - call diexcitation(i,j,k,l,ispin1,ispin2,ref_bitmask,key_out,i_ok,N_int) - - e_double =diag_H_mat_elem(key_out,N_int) - - i_count_connected = 0 - accu_H_md=0.d0 - - do a=2, ndet - call get_excitation_degree(key_out,psi_CIS(1,1,a),degree,N_int) - - if (degree /= 1 .and.degree /= 2) cycle - - call i_H_j(key_out,psi_CIS(1,1,a),N_int,hij) - - if (dabs(hij).le.1.d-10) cycle - - i_count_connected = i_count_connected +1 - - hij_array(i_count_connected) = hij - hij_index(i_count_connected) = a - - accu_H_mD=accu_H_mD+(coefs(a))*hij - - enddo - - hmD=accu_H_mD - -! if (dabs(hmD).le.1.d-7) cycle - - epsilon_D=0.5*((e_double-ref_energy)-sqrt((ref_energy -e_double)*(ref_energy -e_double)+4*hmD*hmD)) - if (dabs(hmD*hmD).le.1.d-10.or.dabs(epsilon_D).le.1.d-10) cycle - accu += epsilon_D - accu_2 += hmD*hmD - - delta_e = epsilon_D/(hmD*hmD) - - do a=1,i_count_connected - delta_hij = hij_array(a)*hij_array(a) * delta_e - - delta_H_matrix(hij_index(a),hij_index(a))=delta_H_matrix(hij_index(a),hij_index(a))+delta_hij - - do b=a+1,i_count_connected - delta_hij = hij_array(a)*hij_array(b) * delta_e - - delta_H_matrix(hij_index(a),hij_index(b))=delta_H_matrix(hij_index(a),hij_index(b))+delta_hij - delta_H_matrix(hij_index(b),hij_index(a))=delta_H_matrix(hij_index(b),hij_index(a))+delta_hij - - enddo - enddo - - enddo - enddo - - !different spin contribution - do j=n_core_cis+1,elec_beta_num - - do l=elec_beta_num+1,n_act_cis - ispin1=2 - ispin2=1 - - call diexcitation(i,j,k,l,ispin1,ispin2,ref_bitmask,key_out,i_ok,N_int) - - e_double =diag_H_mat_elem(key_out,N_int) - - i_count_connected = 0 - accu_H_md=0.d0 - - do a=2, ndet - call get_excitation_degree(key_out,psi_CIS(1,1,a),degree,N_int) - - if (degree /= 1 .and.degree /= 2) cycle - - call i_H_j(key_out,psi_CIS(1,1,a),N_int,hij) - - if (dabs(hij).le.1.d-10) cycle - - i_count_connected = i_count_connected +1 - - hij_array(i_count_connected) = hij - hij_index(i_count_connected) = a - - accu_H_mD=accu_H_mD+(coefs(a))*hij - - enddo - - hmD=accu_H_mD - - - epsilon_D=0.5*((e_double-ref_energy)-sqrt((ref_energy -e_double)*(ref_energy -e_double)+4*hmD*hmD)) - if (dabs(hmD*hmD).le.1.d-10.or.dabs(epsilon_D).le.1.d-10) cycle - accu += epsilon_D - accu_2 += hmD*hmD - - delta_e = epsilon_D/(hmD*hmD) -! e_double =1.d0/(ref_energy - H_jj_total_diff(key_out,ref_bitmask,HF_energy,N_int)) -! if(dabs(e_double - delta_e)/(dabs(e_double)).gt.1.d-3)then -! print*,delta_e,e_double -! endif - - do a=1,i_count_connected - delta_hij = hij_array(a)*hij_array(a) * delta_e - - delta_H_matrix(hij_index(a),hij_index(a))=delta_H_matrix(hij_index(a),hij_index(a))+delta_hij - - do b=a+1,i_count_connected - delta_hij = hij_array(a)*hij_array(b) * delta_e - - delta_H_matrix(hij_index(a),hij_index(b))=delta_H_matrix(hij_index(a),hij_index(b))+delta_hij - delta_H_matrix(hij_index(b),hij_index(a))=delta_H_matrix(hij_index(b),hij_index(a))+delta_hij - - enddo - enddo - - enddo - enddo - enddo - enddo - - - end if - - end - - subroutine dress_T_con(ref_energy,delta_H_trip,ndet) - - BEGIN_DOC - !Generating all the Triples and, in the loops, the connected Singles - END_DOC - - implicit none - double precision :: e_i,e_r,e_j,e_s,e_k,e_t !epsilons of occupied and virtuals - double precision :: delta_e_ir,delta_e_irj,delta_e_irjs,delta_e_irjsk - double precision :: delta_e,energy !delta epsilons - double precision :: phi_tmp,phi_doub - double precision :: direct,exchg,get_mo_bielec_integral - double precision :: phi_aaa(n_core_cis+1:elec_alpha_num,elec_alpha_num+1:n_act_cis),phi_aab_alpha(n_core_cis+1:elec_alpha_num,elec_alpha_num+1:n_act_cis),phi_aab_beta(n_core_cis+1:elec_alpha_num,elec_alpha_num+1:n_act_cis),phi_aab(n_core_cis+1:elec_alpha_num,elec_alpha_num+1:n_act_cis) - integer :: i,j,k,r,s,t !holes and particles of the Triples - integer :: occ,vir,occ_tmp,vir_tmp !hole and particle of the Singles - integer :: a,b,c,d !variables of the conected Singels - integer :: m,key_ir,key_js,key_is,key_jr,key_kt,key_ks,key_kr,key_it,key_jt,key_tmp - - integer, intent(in) :: ndet - double precision, intent(in) :: ref_energy - double precision, intent(out) :: delta_H_trip(ndet,ndet) - - delta_H_trip=0.d0 -!do i=5,6 - do i=n_core_cis+1,elec_alpha_num - e_i=Fock_matrix_diag_mo(i) - !r=7 - do r=elec_alpha_num+1,n_act_cis - e_r=Fock_matrix_diag_mo(r) - delta_e_ir=e_i-e_r - key_ir=psi_CIS_adress(i,r) - do j=i+1,elec_alpha_num - e_j=Fock_matrix_diag_mo(j) - delta_e_irj=delta_e_ir+e_j - do s=r+1,n_act_cis - e_s=Fock_matrix_diag_mo(s) - delta_e_irjs=delta_e_irj-e_s - !alpha-alpha-alpha - do k=j+1,elec_alpha_num - e_k=Fock_matrix_diag_mo(k) - delta_e_irjsk=delta_e_irjs+e_k - do t=s+1,n_act_cis - e_t=Fock_matrix_diag_mo(t) - delta_e=delta_e_irjsk-e_t - energy=1.d0/(ref_energy-delta_e) - occ=i - a=j - b=k - vir=r - c=s - d=t - direct=get_mo_bielec_integral(a,b,c,d,mo_integrals_map) - exchg =get_mo_bielec_integral(a,b,d,c,mo_integrals_map) - phi_tmp=direct-exchg - do occ=i,k - if (occ==i) then - a=j - b=k - else if (occ==j) then - a=i - b=k - !else if (occ==k) then - ! a=i - ! b=j - !else - ! cycle - end if - do vir=r,t - if (vir==r) then - c=s - d=t - else if (vir==s) then - c=r - d=t - ! else if (vir==t) then - ! c=r - ! d=t - ! else - ! cycle - end if - key_tmp=psi_CIS_adress(occ,vir) - direct=get_mo_bielec_integral(a,b,c,d,mo_integrals_map) - exchg =get_mo_bielec_integral(a,b,d,c,mo_integrals_map) - if (occ==j .and. vir==s .or. occ==k .and. vir==t ) then - phi_aaa(occ,vir)=direct-exchg - else if (occ==i .and. vir==r) then - phi_aaa(occ,vir)=0.d0 - !else if (occ/=i .or. occ/=j .or. occ/=k .or. vir/=r .or. vir/=s .or. vir /=t) then - ! phi_aaa(occ,vir)=0.d0 - else - phi_aaa(occ,vir)=-direct+exchg - endif - phi_doub=phi_tmp*phi_aaa(occ,vir)*energy - delta_H_trip(key_ir,key_tmp)=delta_H_trip(key_ir,key_tmp)+phi_doub - delta_H_trip(key_ir+1,key_tmp+1)=delta_H_trip(key_ir+1,key_tmp+1)+phi_doub - - ! if (phi_doub.ge.1.d-6) then - ! print*,'alpha alpha' - ! print*,'occ,vir,key_tmp',occ,vir,key_tmp - ! endif - - ! if (key_ir==key_tmp) then - ! print*,'ir=tmp' - ! print*,'i,r,j,s,k,t',i,r,j,s,k,t - ! print*,'occ,vir',occ,vir - ! !stop - ! end if - - enddo - enddo - enddo - enddo - !alpha-alpha-beta - do k=n_core_cis+1,elec_alpha_num - e_k=Fock_matrix_diag_mo(k) - delta_e_irjsk=delta_e_irjs+e_k - do t=elec_alpha_num+1,n_act_cis - e_t=Fock_matrix_diag_mo(t) - delta_e=delta_e_irjsk-e_t - energy=1.d0/(ref_energy-delta_e) - occ=i - a=j - b=k - vir=r - c=s - d=t - direct=get_mo_bielec_integral(a,b,c,d,mo_integrals_map) - phi_tmp=direct-exchg - do occ=i,k - if (occ==i) then - a=j - b=k - else if (occ==j) then - a=i - b=k - else if (occ==k) then - a=i - b=j - else - cycle - end if - do vir=r,t - if (vir==r) then - c=s - d=t - else if (vir==s) then - c=r - d=t - else if (vir==t) then - c=r - d=s - else - cycle - end if - key_tmp=psi_CIS_adress(occ,vir) - direct=get_mo_bielec_integral(a,b,c,d,mo_integrals_map) - if (occ==j .and. vir==s .or. occ==k .and. vir==t ) then - phi_aab(occ,vir)=direct - else if (occ==i .and. vir==r .or. occ==i .and. vir==t .or. occ==j .and. vir==t .or. occ==k .and. vir==r .or. occ==k .and. vir==s) then - phi_aab(occ,vir)=0.d0 - !else if (occ/=i .or. occ/=j .or. occ/=k .or. vir/=r .or. vir/=s .or. vir /=t) then - ! phi_aab(occ,vir)=0.d0 - - else - phi_aab(occ,vir)=-direct - endif - - phi_doub=phi_tmp*phi_aab(occ,vir)*energy - delta_H_trip(key_ir,key_tmp+1)=delta_H_trip(key_ir,key_tmp+1)+phi_doub - delta_H_trip(key_ir+1,key_tmp)=delta_H_trip(key_ir,key_tmp+1)+phi_doub - ! if (phi_doub.ge.1.d-6) then - ! if (key_ir==key_tmp) then - ! print*,'ir=tmp beta ' - ! print*,'i,r,j,s,k,t',i,r,j,s,k,t - ! print*,'occ,vir',occ,vir - ! !stop - ! end if - ! end if - - ! if (phi_doub.ge.1.d-6) then - ! if (vir==r .or. vir==s) then - ! print*,'alpha' - ! print*,'occ,vir,key_tmp',occ,vir,key_tmp - - ! else if (vir==t) then - ! print*,'beta' - ! print*,'occ,vir,key_tmp',occ,vir,key_tmp - - ! endif - ! print*,'vir=?',vir - ! endif - - enddo - enddo - enddo - enddo - enddo - enddo - enddo - enddo - -!delta_H_trip=0.d0 - - - -!!generating the Singles included in the Triples -!! do m=1,n_state_CIS -!do i=n_core_cis+1,elec_alpha_num -! e_i=Fock_matrix_diag_mo(i) - - - -!!do r=elec_alpha_num+1,n_state_CIS -! do r=elec_alpha_num+1,n_act_cis -! e_r=Fock_matrix_diag_mo(r) -! delta_e_ir=e_i-e_r -!key_ir=psi_CIS_adress(i,r) - -! !alpha-alpha-x (=beta-beta-x) -! do j=i+1,elec_alpha_num -! e_j=Fock_matrix_diag_mo(j) -! delta_e_irj=delta_e_ir+e_j -!key_jr=psi_CIS_adress(j,r) -! do s=r+1,n_act_cis -! e_s=Fock_matrix_diag_mo(s) -! delta_e_irjs=delta_e_irj-e_s - -! key_is=psi_CIS_adress(i,s) -! key_js=psi_CIS_adress(j,s) - - -! !alpha-alpha-alpha (=beta-beta-beta) -! do k=j+1,elec_alpha_num -! e_k=Fock_matrix_diag_mo(k) -! delta_e_irjsk=delta_e_irjs+e_k -! key_kr=psi_CIS_adress(k,r) -! key_ks=psi_CIS_adress(k,s) - -! do t=s+1,n_act_cis -! e_t=Fock_matrix_diag_mo(t) -! delta_e=delta_e_irjsk-e_t - -! key_it=psi_CIS_adress(i,t) -! key_jt=psi_CIS_adress(j,t) -! key_kt=psi_CIS_adress(k,t) - - - -! !generating the connected singles -! do occ=i,k -! if (occ==i) then -! a=j -! b=k -! else if (occ==j) then -! a=i -! b=k -! else if (occ==k) then -! a=i -! b=j -! else -! cycle -! end if - -! do vir=r,t -! if (vir==r) then -! c=s -! d=t -! else if (vir==s) then -! c=r -! d=t -! else if (vir==t) then -! c=r -! d=s -! else -! cycle -! end if - -! if (occ==i .and. vir==r .or. occ==j .and. vir==s .or. occ==k .and. vir==t ) then -! direct=get_mo_bielec_integral(a,b,c,d,mo_integrals_map) -! exchg =get_mo_bielec_integral(a,b,d,c,mo_integrals_map) - -! phi_aaa(occ,vir)=direct-exchg -! else -! direct=get_mo_bielec_integral(a,b,c,d,mo_integrals_map) -! exchg =get_mo_bielec_integral(a,b,d,c,mo_integrals_map) - -! phi_aaa(occ,vir)=-direct+exchg -! endif - -! ! phi_aaa(occ,vir)=phi_aaa(occ,vir)+phi_tmp - -! enddo -! enddo - -! phi_tmp=(phi_aaa(i,r)*phi_aaa(j,s))/(ref_energy-delta_e-eigenvalues_CIS(1)) -! delta_H_trip(key_ir,key_js)=delta_H_trip(key_ir,key_js)+phi_tmp -! delta_H_trip(key_ir+1,key_js+1)=delta_H_trip(key_ir+1,key_js+1)+phi_tmp - -! phi_tmp=(phi_aaa(i,r)*phi_aaa(k,t))/(ref_energy-delta_e-eigenvalues_CIS(1)) -! delta_H_trip(key_ir,key_kt)=delta_H_trip(key_ir,key_kt)+phi_tmp -! delta_H_trip(key_ir+1,key_kt+1)=delta_H_trip(key_ir+1,key_kt+1)+phi_tmp - -! phi_tmp=(phi_aaa(i,r)*phi_aaa(j,t))/(ref_energy-delta_e-eigenvalues_CIS(1)) -! delta_H_trip(key_ir,key_jt)=delta_H_trip(key_ir,key_jt)+phi_tmp -! delta_H_trip(key_ir+1,key_jt+1)=delta_H_trip(key_ir+1,key_jt+1)+phi_tmp - -! phi_tmp=(phi_aaa(i,r)*phi_aaa(k,s))/(ref_energy-delta_e-eigenvalues_CIS(1)) -! delta_H_trip(key_ir,key_ks)=delta_H_trip(key_ir,key_ks)+phi_tmp -! delta_H_trip(key_ir+1,key_ks+1)=delta_H_trip(key_ir+1,key_ks+1)+phi_tmp - - -! phi_tmp=(phi_aaa(i,s)*phi_aaa(j,r))/(ref_energy-delta_e-eigenvalues_CIS(1)) -! delta_H_trip(key_is,key_jr)=delta_H_trip(key_is,key_jr)+phi_tmp -! delta_H_trip(key_is+1,key_jr+1)=delta_H_trip(key_is+1,key_jr+1)+phi_tmp - -! phi_tmp=(phi_aaa(i,s)*phi_aaa(k,t))/(ref_energy-delta_e-eigenvalues_CIS(1)) -! delta_H_trip(key_is,key_kt)=delta_H_trip(key_is,key_kt)+phi_tmp -! delta_H_trip(key_is+1,key_kt+1)=delta_H_trip(key_is+1,key_kt+1)+phi_tmp - -! phi_tmp=(phi_aaa(i,s)*phi_aaa(j,t))/(ref_energy-delta_e-eigenvalues_CIS(1)) -! delta_H_trip(key_is,key_jt)=delta_H_trip(key_is,key_jt)+phi_tmp -! delta_H_trip(key_is+1,key_jt+1)=delta_H_trip(key_is+1,key_jt+1)+phi_tmp - -! phi_tmp=(phi_aaa(i,s)*phi_aaa(k,r))/(ref_energy-delta_e-eigenvalues_CIS(1)) -! delta_H_trip(key_is,key_kr)=delta_H_trip(key_is,key_kr)+phi_tmp -! delta_H_trip(key_is+1,key_kr+1)=delta_H_trip(key_is+1,key_kr+1)+phi_tmp - -! phi_tmp=(phi_aaa(i,t)*phi_aaa(j,s))/(ref_energy-delta_e-eigenvalues_CIS(1)) -! delta_H_trip(key_it,key_js)=delta_H_trip(key_it,key_js)+phi_tmp -! delta_H_trip(key_it+1,key_js+1)=delta_H_trip(key_it+1,key_js+1)+phi_tmp - -! phi_tmp=(phi_aaa(i,t)*phi_aaa(j,r))/(ref_energy-delta_e-eigenvalues_CIS(1)) -! delta_H_trip(key_it,key_jr)=delta_H_trip(key_it,key_jr)+phi_tmp -! delta_H_trip(key_it+1,key_jr+1)=delta_H_trip(key_it+1,key_jr+1)+phi_tmp - -! phi_tmp=(phi_aaa(i,t)*phi_aaa(k,s))/(ref_energy-delta_e-eigenvalues_CIS(1)) -! delta_H_trip(key_it,key_ks)=delta_H_trip(key_it,key_ks)+phi_tmp -! delta_H_trip(key_it+1,key_ks+1)=delta_H_trip(key_it+1,key_ks+1)+phi_tmp - -! phi_tmp=(phi_aaa(i,t)*phi_aaa(k,r))/(ref_energy-delta_e-eigenvalues_CIS(1)) -! delta_H_trip(key_it,key_kr)=delta_H_trip(key_it,key_kr)+phi_tmp -! delta_H_trip(key_it+1,key_kr+1)=delta_H_trip(key_it+1,key_kr+1)+phi_tmp - - -! phi_tmp=(phi_aaa(j,r)*phi_aaa(k,t))/(ref_energy-delta_e-eigenvalues_CIS(1)) -! delta_H_trip(key_jr,key_kt)=delta_H_trip(key_jr,key_kt)+phi_tmp -! delta_H_trip(key_jr+1,key_kt+1)=delta_H_trip(key_jr+1,key_kt+1)+phi_tmp - -! phi_tmp=(phi_aaa(j,r)*phi_aaa(k,s))/(ref_energy-delta_e-eigenvalues_CIS(1)) -! delta_H_trip(key_jr,key_ks)=delta_H_trip(key_jr,key_ks)+phi_tmp -! delta_H_trip(key_jr+1,key_ks+1)=delta_H_trip(key_jr+1,key_ks+1)+phi_tmp - -! phi_tmp=(phi_aaa(j,s)*phi_aaa(k,t))/(ref_energy-delta_e-eigenvalues_CIS(1)) -! delta_H_trip(key_js,key_kt)=delta_H_trip(key_js,key_kt)+phi_tmp -! delta_H_trip(key_js+1,key_kt+1)=delta_H_trip(key_js+1,key_kt+1)+phi_tmp - -! phi_tmp=(phi_aaa(j,s)*phi_aaa(k,r))/(ref_energy-delta_e-eigenvalues_CIS(1)) -! delta_H_trip(key_js,key_kr)=delta_H_trip(key_js,key_kr)+phi_tmp -! delta_H_trip(key_js+1,key_kr+1)=delta_H_trip(key_js+1,key_kr+1)+phi_tmp - -! phi_tmp=(phi_aaa(j,t)*phi_aaa(k,s))/(ref_energy-delta_e-eigenvalues_CIS(1)) -! delta_H_trip(key_jt,key_ks)=delta_H_trip(key_jt,key_ks)+phi_tmp -! delta_H_trip(key_jt+1,key_ks+1)=delta_H_trip(key_jt+1,key_ks+1)+phi_tmp - -! phi_tmp=(phi_aaa(j,t)*phi_aaa(k,r))/(ref_energy-delta_e-eigenvalues_CIS(1)) -! delta_H_trip(key_jt,key_kr)=delta_H_trip(key_jt,key_kr)+phi_tmp -! delta_H_trip(key_jt+1,key_kr+1)=delta_H_trip(key_jt+1,key_kr+1)+phi_tmp - -! enddo -! enddo - -! !alpha-alpha-beta (=beta-beta-alpha) -! do k=n_core_cis+1,elec_beta_num -! e_k=Fock_matrix_diag_mo(k) -! delta_e_irjsk=delta_e_irjs+e_k - -! key_kr=psi_CIS_adress(k,r) -! key_ks=psi_CIS_adress(k,s) - - - -! do t=elec_beta_num+1,n_act_cis -! e_t=Fock_matrix_diag_mo(t) -! delta_e=delta_e_irjsk-e_t - -! key_it=psi_CIS_adress(i,t) -! key_jt=psi_CIS_adress(j,t) -! key_kt=psi_CIS_adress(k,t) - - -! !generating the connected singles alpha (beta) -! do occ=i,j -! if (occ==i) then -! a=j -! b=k -! else if (occ==j) then -! a=i -! b=k -! end if - -! do vir = r,s -! if (vir==r) then -! c=s -! d=t -! else if (vir==s) then -! c=r -! d=t -! end if - -! direct=get_mo_bielec_integral(a,b,c,d,mo_integrals_map) - -! if (occ==i .and. vir==r .or. occ==j .and. vir==s) then -! phi_aab_alpha(occ,vir)=direct -! else if (occ==i .and. vir==s .or. occ==j .and. vir==r) then -! phi_aab_alpha(occ,vir)=-1.d0*direct - -! end if - -!! phi_aab_alpha(occ,vir)=phi_aab_alpha(occ,vir)+phi_tmp - -! enddo -! enddo - -! !alpha single alpha single connected -! phi_tmp=(phi_aab_alpha(i,r)*phi_aab_alpha(j,s))/(ref_energy-delta_e-eigenvalues_CIS(1)) -! delta_H_trip(key_ir,key_js)=delta_H_trip(key_ir,key_js)+phi_tmp -! delta_H_trip(key_ir+1,key_js+1)=delta_H_trip(key_ir+1,key_js+1)+phi_tmp - - -! ! phi_tmp=(phi_aab_alpha(i,r)*phi_aab_alpha(i,s))/(ref_energy-delta_e-eigenvalues_CIS(1)) -! ! delta_H_trip(key_ir,key_is)=delta_H_trip(key_ir,key_is)+phi_tmp -! ! delta_H_trip(key_ir+1,key_is+1)=delta_H_trip(key_ir+1,key_is+1)+phi_tmp - - -! phi_tmp=(phi_aab_alpha(i,s)*phi_aab_alpha(j,r))/(ref_energy-delta_e-eigenvalues_CIS(1)) -! delta_H_trip(key_is,key_jr)=delta_H_trip(key_is,key_jr)+phi_tmp -! delta_H_trip(key_is+1,key_jr+1)=delta_H_trip(key_is+1,key_jr+1)+phi_tmp - - - - - -! !generating the conncected singles beta (alpha) -! ! do occ=i,k -! ! if (occ==i) then -! ! a=j -! ! b=k -! ! else if (occ==j) then -! ! a=i -! ! b=k -! ! else if (occ==k) then -! ! -! ! a=i -! ! b=j -! ! end if -! ! do vir=r,t -! ! if (vir==r) then -! ! c=s -! ! d=t -! ! else if (vir==s) then -! ! c=r -! ! d=t -! ! else if (vir==k) then -! ! -! ! c=r -! ! d=t -! ! end if - -! occ=k -! a=i -! b=j -! vir=t -! c=r -! d=s -! direct=get_mo_bielec_integral(a,b,c,d,mo_integrals_map) -! exchg =get_mo_bielec_integral(a,b,d,c,mo_integrals_map) - -! phi_aab_beta(occ,vir)=direct-exchg -! ! enddo -! ! enddo -!! phi_aab_beta(occ,vir)=phi_aab_beta(occ,vir)+phi_tmp -! - - - - -! !alpha single beta single connected -! phi_tmp=(phi_aab_alpha(i,r)*phi_aab_beta(k,t))/(ref_energy-delta_e-eigenvalues_CIS(1)) -! delta_H_trip(key_ir,key_kt+1)=delta_H_trip(key_ir,key_kt+1)+phi_tmp -! delta_H_trip(key_ir+1,key_kt)=delta_H_trip(key_ir+1,key_kt)+phi_tmp - -! phi_tmp=(phi_aab_alpha(i,s)*phi_aab_beta(k,t))/(ref_energy-delta_e-eigenvalues_CIS(1)) -! delta_H_trip(key_is,key_kt+1)=delta_H_trip(key_is,key_kt+1)+phi_tmp -! delta_H_trip(key_is+1,key_kt)=delta_H_trip(key_is+1,key_kt)+phi_tmp - - -! phi_tmp=(phi_aab_alpha(j,r)*phi_aab_beta(k,t))/(ref_energy-delta_e-eigenvalues_CIS(1)) -! delta_H_trip(key_jr,key_kt+1)=delta_H_trip(key_jr,key_kt+1)+phi_tmp -! delta_H_trip(key_jr+1,key_kt)=delta_H_trip(key_jr+1,key_kt)+phi_tmp - - -! phi_tmp=(phi_aab_alpha(j,s)*phi_aab_beta(k,t))/(ref_energy-delta_e-eigenvalues_CIS(1)) -! delta_H_trip(key_js+1,key_kt)=delta_H_trip(key_js+1,key_kt)+phi_tmp -! delta_H_trip(key_js,key_kt+1)=delta_H_trip(key_js,key_kt+1)+phi_tmp - - -! enddo -! enddo -! enddo -! enddo -! enddo -!enddo - - END diff --git a/src/CIS_dressed/NEEDED_MODULES b/src/CIS_dressed/NEEDED_MODULES deleted file mode 100644 index e81cf251..00000000 --- a/src/CIS_dressed/NEEDED_MODULES +++ /dev/null @@ -1 +0,0 @@ -AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MonoInts MOs Nuclei Output Utils DensityMatrix diff --git a/src/CIS_dressed/README.rst b/src/CIS_dressed/README.rst deleted file mode 100644 index cfd23864..00000000 --- a/src/CIS_dressed/README.rst +++ /dev/null @@ -1,233 +0,0 @@ -Needed Modules -============== - -.. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. - -* `AOs `_ -* `BiInts `_ -* `Bitmask `_ -* `Dets `_ -* `Electrons `_ -* `Ezfio_files `_ -* `Hartree_Fock `_ -* `MonoInts `_ -* `MOs `_ -* `Nuclei `_ -* `Output `_ -* `Utils `_ -* `DensityMatrix `_ - -Documentation -============= - -.. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. - -`cis_dt `_ - Undocumented - -`cis_d `_ - Undocumented - -`cis_full `_ - Undocumented - -`save_cis `_ - Undocumented - -`coefs_cis `_ - the first states of the CIS matrix - -`diag_elements `_ - Array of the energy of the CIS determinants ordered in the CIS matrix - -`eigenvalues_cis `_ - the first states of the CIS matrix - -`eigenvalues_cis_dress_d `_ - The first states of the CIS matrix dressed by the doubles - -`eigenvalues_cis_dress_d_dt `_ - The first states of the CIS matrix dressed by the doubles and the disconnected triples - -`eigenvectors_cis_dress_d `_ - The first states of the CIS matrix dressed by the doubles - -`eigenvectors_cis_dress_d_dt `_ - The first states of the CIS matrix dressed by the doubles and the disconnected triples - -`h_cis `_ - key of the CIS-matrix - -`overlap_d `_ - The first states of the CIS matrix dressed by the doubles - -`overlap_ddt `_ - The first states of the CIS matrix dressed by the doubles and the disconnected triples - -`psi_cis `_ - key of the CIS-matrix - -`psi_cis_adress `_ - key of the CIS-matrix - -`psi_cis_holes `_ - key of the CIS-matrix - -`psi_cis_particl `_ - key of the CIS-matrix - -`psi_cis_spin `_ - key of the CIS-matrix - -`s_2_cis_dress_d `_ - The first states of the CIS matrix dressed by the doubles - -`s_2_cis_dress_d_dt `_ - The first states of the CIS matrix dressed by the doubles and the disconnected triples - -`en2_corr_energy `_ - 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 `_ - 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 `_ - 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 `_ - 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 `_ - Array of the energy of the CIS determinants sorted by energy and - Index in the CIS matrix - -`diag_elements_sorted_index `_ - Array of the energy of the CIS determinants sorted by energy and - Index in the CIS matrix - -`dress_by_doubles `_ - Undocumented - -`dress_t_con `_ - Generating all the Triples and, in the loops, the connected Singles - -`dress_t_discon `_ - Calculation of the dressing by the disconnected Triples, via the impossible - -`dress_t_discon_array_cis `_ - Calculation of the dressing by the disconnected Triples, via the impossible - -`eigenvalues_dressed_cis `_ - The first states of the dressed CIS matrix - -`h_imp `_ - 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 `_ - 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 `_ - 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 `_ - 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 `_ - Definition of the size of the CIS vector - -`get_dm_from_psi `_ - 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 `_ - 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) = - .br - particle_natural_orb_CIS_properties(i,2) = - .br - particle_natural_orb_CIS_properties(i,3) = - .br - particle_natural_orb_CIS_properties(i,5) = - .br - particle_natural_orb_CIS_properties(i,6) = - .br - particle_natural_orb_CIS_properties(i,7) = - .br - CIS_states_properties(i,1:6) = the same but for the hole state i - -`get_properties_from_density_matrix `_ - Undocumented - -`particle_natural_orb_cis_properties `_ - 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) = - .br - particle_natural_orb_CIS_properties(i,2) = - .br - particle_natural_orb_CIS_properties(i,3) = - .br - particle_natural_orb_CIS_properties(i,5) = - .br - particle_natural_orb_CIS_properties(i,6) = - .br - particle_natural_orb_CIS_properties(i,7) = - .br - CIS_states_properties(i,1:6) = the same but for the hole state i - -`diexcitation `_ - Undocumented - -`repeat_all_doubles `_ - Undocumented - - - diff --git a/src/CIS_dressed/cis_dressed.ezfio_config b/src/CIS_dressed/cis_dressed.ezfio_config deleted file mode 100644 index 3dda6ffe..00000000 --- a/src/CIS_dressed/cis_dressed.ezfio_config +++ /dev/null @@ -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 diff --git a/src/CIS_dressed/density_matrix_suroutine.irp.f b/src/CIS_dressed/density_matrix_suroutine.irp.f deleted file mode 100644 index 59e099a8..00000000 --- a/src/CIS_dressed/density_matrix_suroutine.irp.f +++ /dev/null @@ -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 diff --git a/src/CIS_dressed/natural_particl_orbitals.irp.f b/src/CIS_dressed/natural_particl_orbitals.irp.f deleted file mode 100644 index ba6d4554..00000000 --- a/src/CIS_dressed/natural_particl_orbitals.irp.f +++ /dev/null @@ -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) = -! -! particle_natural_orb_CIS_properties(i,2) = -! -! particle_natural_orb_CIS_properties(i,3) = -! -! particle_natural_orb_CIS_properties(i,5) = -! -! particle_natural_orb_CIS_properties(i,6) = -! -! particle_natural_orb_CIS_properties(i,7) = -! -! 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 diff --git a/src/CIS_dressed/options.irp.f b/src/CIS_dressed/options.irp.f deleted file mode 100644 index 542a9941..00000000 --- a/src/CIS_dressed/options.irp.f +++ /dev/null @@ -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 - - diff --git a/src/CIS_dressed/repeat_all_doubles.irp.f b/src/CIS_dressed/repeat_all_doubles.irp.f deleted file mode 100644 index 21b2dabb..00000000 --- a/src/CIS_dressed/repeat_all_doubles.irp.f +++ /dev/null @@ -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 - diff --git a/src/Dets/occ_pattern.irp.f b/src/Dets/occ_pattern.irp.f index 07bcd89b..29d0dacf 100644 --- a/src/Dets/occ_pattern.irp.f +++ b/src/Dets/occ_pattern.irp.f @@ -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 + diff --git a/src/Electrons/tests/Makefile b/src/Electrons/tests/Makefile deleted file mode 100644 index 48e108a3..00000000 --- a/src/Electrons/tests/Makefile +++ /dev/null @@ -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 - diff --git a/src/Electrons/tests/test_number_electrons.irp.f b/src/Electrons/tests/test_number_electrons.irp.f deleted file mode 100644 index 2b3062df..00000000 --- a/src/Electrons/tests/test_number_electrons.irp.f +++ /dev/null @@ -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 diff --git a/src/Electrons/tests/test_number_electrons.ref b/src/Electrons/tests/test_number_electrons.ref deleted file mode 100644 index 2f612a93..00000000 --- a/src/Electrons/tests/test_number_electrons.ref +++ /dev/null @@ -1,1057 +0,0 @@ -data = { - 'AlCl.ezfio' : { - 'elec_alpha_num' : 15, - 'elec_beta_num' : 15, - 'elec_num' : 30, - }, - 'Al.ezfio' : { - 'elec_alpha_num' : 7, - 'elec_beta_num' : 6, - 'elec_num' : 13, - }, - 'Al+.ezfio' : { - 'elec_alpha_num' : 6, - 'elec_beta_num' : 6, - 'elec_num' : 12, - }, - 'AlH2.ezfio' : { - 'elec_alpha_num' : 8, - 'elec_beta_num' : 7, - 'elec_num' : 15, - }, - 'AlH3.ezfio' : { - 'elec_alpha_num' : 8, - 'elec_beta_num' : 8, - 'elec_num' : 16, - }, - 'AlH.ezfio' : { - 'elec_alpha_num' : 7, - 'elec_beta_num' : 7, - 'elec_num' : 14, - }, - 'BCl.ezfio' : { - 'elec_alpha_num' : 11, - 'elec_beta_num' : 11, - 'elec_num' : 22, - }, - 'BeCl.ezfio' : { - 'elec_alpha_num' : 11, - 'elec_beta_num' : 10, - 'elec_num' : 21, - }, - 'Be.ezfio' : { - 'elec_alpha_num' : 2, - 'elec_beta_num' : 2, - 'elec_num' : 4, - }, - 'Be+.ezfio' : { - 'elec_alpha_num' : 2, - 'elec_beta_num' : 1, - 'elec_num' : 3, - }, - 'BeF.ezfio' : { - 'elec_alpha_num' : 7, - 'elec_beta_num' : 6, - 'elec_num' : 13, - }, - 'BeH2.ezfio' : { - 'elec_alpha_num' : 3, - 'elec_beta_num' : 3, - 'elec_num' : 6, - }, - 'BeH.ezfio' : { - 'elec_alpha_num' : 3, - 'elec_beta_num' : 2, - 'elec_num' : 5, - }, - 'BeO.ezfio' : { - 'elec_alpha_num' : 6, - 'elec_beta_num' : 6, - 'elec_num' : 12, - }, - 'BeOH.ezfio' : { - 'elec_alpha_num' : 7, - 'elec_beta_num' : 6, - 'elec_num' : 13, - }, - 'BeS.ezfio' : { - 'elec_alpha_num' : 10, - 'elec_beta_num' : 10, - 'elec_num' : 20, - }, - 'B.ezfio' : { - 'elec_alpha_num' : 3, - 'elec_beta_num' : 2, - 'elec_num' : 5, - }, - 'B+.ezfio' : { - 'elec_alpha_num' : 2, - 'elec_beta_num' : 2, - 'elec_num' : 4, - }, - 'BH2.ezfio' : { - 'elec_alpha_num' : 4, - 'elec_beta_num' : 3, - 'elec_num' : 7, - }, - 'BH3.ezfio' : { - 'elec_alpha_num' : 4, - 'elec_beta_num' : 4, - 'elec_num' : 8, - }, - 'BH.ezfio' : { - 'elec_alpha_num' : 3, - 'elec_beta_num' : 3, - 'elec_num' : 6, - }, - 'BO.ezfio' : { - 'elec_alpha_num' : 7, - 'elec_beta_num' : 6, - 'elec_num' : 13, - }, - 'BS.ezfio' : { - 'elec_alpha_num' : 11, - 'elec_beta_num' : 10, - 'elec_num' : 21, - }, - 'C2.ezfio' : { - 'elec_alpha_num' : 6, - 'elec_beta_num' : 6, - 'elec_num' : 12, - }, - 'C2H2.ezfio' : { - 'elec_alpha_num' : 7, - 'elec_beta_num' : 7, - 'elec_num' : 14, - }, - 'C2H2+.ezfio' : { - 'elec_alpha_num' : 7, - 'elec_beta_num' : 6, - 'elec_num' : 13, - }, - 'C2H3.ezfio' : { - 'elec_alpha_num' : 8, - 'elec_beta_num' : 7, - 'elec_num' : 15, - }, - 'C2H3+.ezfio' : { - 'elec_alpha_num' : 7, - 'elec_beta_num' : 7, - 'elec_num' : 14, - }, - 'C2H4.ezfio' : { - 'elec_alpha_num' : 8, - 'elec_beta_num' : 8, - 'elec_num' : 16, - }, - 'C2H4+.ezfio' : { - 'elec_alpha_num' : 8, - 'elec_beta_num' : 7, - 'elec_num' : 15, - }, - 'C2H5.ezfio' : { - 'elec_alpha_num' : 9, - 'elec_beta_num' : 8, - 'elec_num' : 17, - }, - 'C2H6.ezfio' : { - 'elec_alpha_num' : 9, - 'elec_beta_num' : 9, - 'elec_num' : 18, - }, - 'C2H.ezfio' : { - 'elec_alpha_num' : 7, - 'elec_beta_num' : 6, - 'elec_num' : 13, - }, - 'CCl.ezfio' : { - 'elec_alpha_num' : 12, - 'elec_beta_num' : 11, - 'elec_num' : 23, - }, - 'C-.ezfio' : { - 'elec_alpha_num' : 5, - 'elec_beta_num' : 2, - 'elec_num' : 7, - }, - 'C.ezfio' : { - 'elec_alpha_num' : 4, - 'elec_beta_num' : 2, - 'elec_num' : 6, - }, - 'C+.ezfio' : { - 'elec_alpha_num' : 3, - 'elec_beta_num' : 2, - 'elec_num' : 5, - }, - 'CF.ezfio' : { - 'elec_alpha_num' : 8, - 'elec_beta_num' : 7, - 'elec_num' : 15, - }, - 'CH2_1A1.ezfio' : { - 'elec_alpha_num' : 4, - 'elec_beta_num' : 4, - 'elec_num' : 8, - }, - 'CH2_3B1.ezfio' : { - 'elec_alpha_num' : 5, - 'elec_beta_num' : 3, - 'elec_num' : 8, - }, - 'CH2-.ezfio' : { - 'elec_alpha_num' : 5, - 'elec_beta_num' : 4, - 'elec_num' : 9, - }, - 'CH3-.ezfio' : { - 'elec_alpha_num' : 5, - 'elec_beta_num' : 5, - 'elec_num' : 10, - }, - 'CH3.ezfio' : { - 'elec_alpha_num' : 5, - 'elec_beta_num' : 4, - 'elec_num' : 9, - }, - 'CH4.ezfio' : { - 'elec_alpha_num' : 5, - 'elec_beta_num' : 5, - 'elec_num' : 10, - }, - 'CH4+.ezfio' : { - 'elec_alpha_num' : 5, - 'elec_beta_num' : 4, - 'elec_num' : 9, - }, - 'CH-.ezfio' : { - 'elec_alpha_num' : 5, - 'elec_beta_num' : 3, - 'elec_num' : 8, - }, - 'CH.ezfio' : { - 'elec_alpha_num' : 4, - 'elec_beta_num' : 3, - 'elec_num' : 7, - }, - 'Cl2-.ezfio' : { - 'elec_alpha_num' : 18, - 'elec_beta_num' : 17, - 'elec_num' : 35, - }, - 'Cl2.ezfio' : { - 'elec_alpha_num' : 17, - 'elec_beta_num' : 17, - 'elec_num' : 34, - }, - 'Cl2+.ezfio' : { - 'elec_alpha_num' : 17, - 'elec_beta_num' : 16, - 'elec_num' : 33, - }, - 'Cl-.ezfio' : { - 'elec_alpha_num' : 9, - 'elec_beta_num' : 9, - 'elec_num' : 18, - }, - 'Cl.ezfio' : { - 'elec_alpha_num' : 9, - 'elec_beta_num' : 8, - 'elec_num' : 17, - }, - 'Cl+.ezfio' : { - 'elec_alpha_num' : 9, - 'elec_beta_num' : 7, - 'elec_num' : 16, - }, - 'ClH2+.ezfio' : { - 'elec_alpha_num' : 9, - 'elec_beta_num' : 9, - 'elec_num' : 18, - }, - 'ClH.ezfio' : { - 'elec_alpha_num' : 9, - 'elec_beta_num' : 9, - 'elec_num' : 18, - }, - 'ClH+.ezfio' : { - 'elec_alpha_num' : 9, - 'elec_beta_num' : 8, - 'elec_num' : 17, - }, - 'ClS.ezfio' : { - 'elec_alpha_num' : 17, - 'elec_beta_num' : 16, - 'elec_num' : 33, - }, - 'ClSiH3.ezfio' : { - 'elec_alpha_num' : 17, - 'elec_beta_num' : 17, - 'elec_num' : 34, - }, - 'CN-.ezfio' : { - 'elec_alpha_num' : 7, - 'elec_beta_num' : 7, - 'elec_num' : 14, - }, - 'CN.ezfio' : { - 'elec_alpha_num' : 7, - 'elec_beta_num' : 6, - 'elec_num' : 13, - }, - 'CO2.ezfio' : { - 'elec_alpha_num' : 11, - 'elec_beta_num' : 11, - 'elec_num' : 22, - }, - 'CO.ezfio' : { - 'elec_alpha_num' : 7, - 'elec_beta_num' : 7, - 'elec_num' : 14, - }, - 'CO+.ezfio' : { - 'elec_alpha_num' : 7, - 'elec_beta_num' : 6, - 'elec_num' : 13, - }, - 'COS.ezfio' : { - 'elec_alpha_num' : 15, - 'elec_beta_num' : 15, - 'elec_num' : 30, - }, - 'CP.ezfio' : { - 'elec_alpha_num' : 11, - 'elec_beta_num' : 10, - 'elec_num' : 21, - }, - 'CS2.ezfio' : { - 'elec_alpha_num' : 19, - 'elec_beta_num' : 19, - 'elec_num' : 38, - }, - 'CS.ezfio' : { - 'elec_alpha_num' : 11, - 'elec_beta_num' : 11, - 'elec_num' : 22, - }, - 'CS+.ezfio' : { - 'elec_alpha_num' : 11, - 'elec_beta_num' : 10, - 'elec_num' : 21, - }, - 'CSi.ezfio' : { - 'elec_alpha_num' : 11, - 'elec_beta_num' : 9, - 'elec_num' : 20, - }, - 'F2.ezfio' : { - 'elec_alpha_num' : 9, - 'elec_beta_num' : 9, - 'elec_num' : 18, - }, - 'FAl.ezfio' : { - 'elec_alpha_num' : 11, - 'elec_beta_num' : 11, - 'elec_num' : 22, - }, - 'FCl.ezfio' : { - 'elec_alpha_num' : 13, - 'elec_beta_num' : 13, - 'elec_num' : 26, - }, - 'FCl+.ezfio' : { - 'elec_alpha_num' : 13, - 'elec_beta_num' : 12, - 'elec_num' : 25, - }, - 'F-.ezfio' : { - 'elec_alpha_num' : 5, - 'elec_beta_num' : 5, - 'elec_num' : 10, - }, - 'F.ezfio' : { - 'elec_alpha_num' : 5, - 'elec_beta_num' : 4, - 'elec_num' : 9, - }, - 'F+.ezfio' : { - 'elec_alpha_num' : 5, - 'elec_beta_num' : 3, - 'elec_num' : 8, - }, - 'FH.ezfio' : { - 'elec_alpha_num' : 5, - 'elec_beta_num' : 5, - 'elec_num' : 10, - }, - 'FH+.ezfio' : { - 'elec_alpha_num' : 5, - 'elec_beta_num' : 4, - 'elec_num' : 9, - }, - 'FMg.ezfio' : { - 'elec_alpha_num' : 11, - 'elec_beta_num' : 10, - 'elec_num' : 21, - }, - 'FNa.ezfio' : { - 'elec_alpha_num' : 10, - 'elec_beta_num' : 10, - 'elec_num' : 20, - }, - 'FP.ezfio' : { - 'elec_alpha_num' : 13, - 'elec_beta_num' : 11, - 'elec_num' : 24, - }, - 'FS.ezfio' : { - 'elec_alpha_num' : 13, - 'elec_beta_num' : 12, - 'elec_num' : 25, - }, - 'FSi.ezfio' : { - 'elec_alpha_num' : 12, - 'elec_beta_num' : 11, - 'elec_num' : 23, - }, - 'FSiH3.ezfio' : { - 'elec_alpha_num' : 13, - 'elec_beta_num' : 13, - 'elec_num' : 26, - }, - 'H2CNH.ezfio' : { - 'elec_alpha_num' : 8, - 'elec_beta_num' : 8, - 'elec_num' : 16, - }, - 'H2CO.ezfio' : { - 'elec_alpha_num' : 8, - 'elec_beta_num' : 8, - 'elec_num' : 16, - }, - 'H2CPH.ezfio' : { - 'elec_alpha_num' : 12, - 'elec_beta_num' : 12, - 'elec_num' : 24, - }, - 'H2CS.ezfio' : { - 'elec_alpha_num' : 12, - 'elec_beta_num' : 12, - 'elec_num' : 24, - }, - 'H2.ezfio' : { - 'elec_alpha_num' : 1, - 'elec_beta_num' : 1, - 'elec_num' : 2, - }, - 'H2NNH2.ezfio' : { - 'elec_alpha_num' : 9, - 'elec_beta_num' : 9, - 'elec_num' : 18, - }, - 'H2PPH2.ezfio' : { - 'elec_alpha_num' : 17, - 'elec_beta_num' : 17, - 'elec_num' : 34, - }, - 'H3CCl.ezfio' : { - 'elec_alpha_num' : 13, - 'elec_beta_num' : 13, - 'elec_num' : 26, - }, - 'H3CF.ezfio' : { - 'elec_alpha_num' : 9, - 'elec_beta_num' : 9, - 'elec_num' : 18, - }, - 'H3CNH2.ezfio' : { - 'elec_alpha_num' : 9, - 'elec_beta_num' : 9, - 'elec_num' : 18, - }, - 'H3COH.ezfio' : { - 'elec_alpha_num' : 9, - 'elec_beta_num' : 9, - 'elec_num' : 18, - }, - 'H3CSH.ezfio' : { - 'elec_alpha_num' : 13, - 'elec_beta_num' : 13, - 'elec_num' : 26, - }, - 'H3SiSiH3.ezfio' : { - 'elec_alpha_num' : 17, - 'elec_beta_num' : 17, - 'elec_num' : 34, - }, - 'HBO.ezfio' : { - 'elec_alpha_num' : 7, - 'elec_beta_num' : 7, - 'elec_num' : 14, - }, - 'HBS.ezfio' : { - 'elec_alpha_num' : 11, - 'elec_beta_num' : 11, - 'elec_num' : 22, - }, - 'HCF.ezfio' : { - 'elec_alpha_num' : 8, - 'elec_beta_num' : 8, - 'elec_num' : 16, - }, - 'HCN.ezfio' : { - 'elec_alpha_num' : 7, - 'elec_beta_num' : 7, - 'elec_num' : 14, - }, - 'HCO.ezfio' : { - 'elec_alpha_num' : 8, - 'elec_beta_num' : 7, - 'elec_num' : 15, - }, - 'HCP.ezfio' : { - 'elec_alpha_num' : 11, - 'elec_beta_num' : 11, - 'elec_num' : 22, - }, - 'H.ezfio' : { - 'elec_alpha_num' : 1, - 'elec_beta_num' : 0, - 'elec_num' : 1, - }, - 'HNO.ezfio' : { - 'elec_alpha_num' : 8, - 'elec_beta_num' : 8, - 'elec_num' : 16, - }, - 'HOCl.ezfio' : { - 'elec_alpha_num' : 13, - 'elec_beta_num' : 13, - 'elec_num' : 26, - }, - 'HOF.ezfio' : { - 'elec_alpha_num' : 9, - 'elec_beta_num' : 9, - 'elec_num' : 18, - }, - 'HOMg.ezfio' : { - 'elec_alpha_num' : 11, - 'elec_beta_num' : 10, - 'elec_num' : 21, - }, - 'HONa.ezfio' : { - 'elec_alpha_num' : 10, - 'elec_beta_num' : 10, - 'elec_num' : 20, - }, - 'HOO.ezfio' : { - 'elec_alpha_num' : 9, - 'elec_beta_num' : 8, - 'elec_num' : 17, - }, - 'HOOH.ezfio' : { - 'elec_alpha_num' : 9, - 'elec_beta_num' : 9, - 'elec_num' : 18, - }, - 'HSSH.ezfio' : { - 'elec_alpha_num' : 17, - 'elec_beta_num' : 17, - 'elec_num' : 34, - }, - 'Li2.ezfio' : { - 'elec_alpha_num' : 3, - 'elec_beta_num' : 3, - 'elec_num' : 6, - }, - 'LiCl.ezfio' : { - 'elec_alpha_num' : 10, - 'elec_beta_num' : 10, - 'elec_num' : 20, - }, - 'Li.ezfio' : { - 'elec_alpha_num' : 2, - 'elec_beta_num' : 1, - 'elec_num' : 3, - }, - 'Li+.ezfio' : { - 'elec_alpha_num' : 1, - 'elec_beta_num' : 1, - 'elec_num' : 2, - }, - 'LiF.ezfio' : { - 'elec_alpha_num' : 6, - 'elec_beta_num' : 6, - 'elec_num' : 12, - }, - 'LiH.ezfio' : { - 'elec_alpha_num' : 2, - 'elec_beta_num' : 2, - 'elec_num' : 4, - }, - 'LiN.ezfio' : { - 'elec_alpha_num' : 6, - 'elec_beta_num' : 4, - 'elec_num' : 10, - }, - 'LiO.ezfio' : { - 'elec_alpha_num' : 6, - 'elec_beta_num' : 5, - 'elec_num' : 11, - }, - 'LiOH.ezfio' : { - 'elec_alpha_num' : 6, - 'elec_beta_num' : 6, - 'elec_num' : 12, - }, - 'MgCl.ezfio' : { - 'elec_alpha_num' : 15, - 'elec_beta_num' : 14, - 'elec_num' : 29, - }, - 'Mg.ezfio' : { - 'elec_alpha_num' : 6, - 'elec_beta_num' : 6, - 'elec_num' : 12, - }, - 'Mg+.ezfio' : { - 'elec_alpha_num' : 6, - 'elec_beta_num' : 5, - 'elec_num' : 11, - }, - 'MgH.ezfio' : { - 'elec_alpha_num' : 7, - 'elec_beta_num' : 6, - 'elec_num' : 13, - }, - 'MgS.ezfio' : { - 'elec_alpha_num' : 14, - 'elec_beta_num' : 14, - 'elec_num' : 28, - }, - 'N2.ezfio' : { - 'elec_alpha_num' : 7, - 'elec_beta_num' : 7, - 'elec_num' : 14, - }, - 'N2+.ezfio' : { - 'elec_alpha_num' : 7, - 'elec_beta_num' : 6, - 'elec_num' : 13, - }, - 'Na2.ezfio' : { - 'elec_alpha_num' : 11, - 'elec_beta_num' : 11, - 'elec_num' : 22, - }, - 'NaCl.ezfio' : { - 'elec_alpha_num' : 14, - 'elec_beta_num' : 14, - 'elec_num' : 28, - }, - 'Na.ezfio' : { - 'elec_alpha_num' : 6, - 'elec_beta_num' : 5, - 'elec_num' : 11, - }, - 'Na+.ezfio' : { - 'elec_alpha_num' : 5, - 'elec_beta_num' : 5, - 'elec_num' : 10, - }, - 'NaH.ezfio' : { - 'elec_alpha_num' : 6, - 'elec_beta_num' : 6, - 'elec_num' : 12, - }, - 'N.ezfio' : { - 'elec_alpha_num' : 5, - 'elec_beta_num' : 2, - 'elec_num' : 7, - }, - 'N+.ezfio' : { - 'elec_alpha_num' : 4, - 'elec_beta_num' : 2, - 'elec_num' : 6, - }, - 'NF.ezfio' : { - 'elec_alpha_num' : 9, - 'elec_beta_num' : 7, - 'elec_num' : 16, - }, - 'NH2-.ezfio' : { - 'elec_alpha_num' : 5, - 'elec_beta_num' : 5, - 'elec_num' : 10, - }, - 'NH2.ezfio' : { - 'elec_alpha_num' : 5, - 'elec_beta_num' : 4, - 'elec_num' : 9, - }, - 'NH3.ezfio' : { - 'elec_alpha_num' : 5, - 'elec_beta_num' : 5, - 'elec_num' : 10, - }, - 'NH3+.ezfio' : { - 'elec_alpha_num' : 5, - 'elec_beta_num' : 4, - 'elec_num' : 9, - }, - 'NH4+.ezfio' : { - 'elec_alpha_num' : 5, - 'elec_beta_num' : 5, - 'elec_num' : 10, - }, - 'NH-.ezfio' : { - 'elec_alpha_num' : 5, - 'elec_beta_num' : 4, - 'elec_num' : 9, - }, - 'NH.ezfio' : { - 'elec_alpha_num' : 5, - 'elec_beta_num' : 3, - 'elec_num' : 8, - }, - 'NO-.ezfio' : { - 'elec_alpha_num' : 9, - 'elec_beta_num' : 7, - 'elec_num' : 16, - }, - 'NO.ezfio' : { - 'elec_alpha_num' : 8, - 'elec_beta_num' : 7, - 'elec_num' : 15, - }, - 'NP.ezfio' : { - 'elec_alpha_num' : 11, - 'elec_beta_num' : 11, - 'elec_num' : 22, - }, - 'NS.ezfio' : { - 'elec_alpha_num' : 12, - 'elec_beta_num' : 11, - 'elec_num' : 23, - }, - 'NSi.ezfio' : { - 'elec_alpha_num' : 11, - 'elec_beta_num' : 10, - 'elec_num' : 21, - }, - 'O2Cl.ezfio' : { - 'elec_alpha_num' : 17, - 'elec_beta_num' : 16, - 'elec_num' : 33, - }, - 'O2-.ezfio' : { - 'elec_alpha_num' : 9, - 'elec_beta_num' : 8, - 'elec_num' : 17, - }, - 'O2.ezfio' : { - 'elec_alpha_num' : 9, - 'elec_beta_num' : 7, - 'elec_num' : 16, - }, - 'O2+.ezfio' : { - 'elec_alpha_num' : 8, - 'elec_beta_num' : 7, - 'elec_num' : 15, - }, - 'O2S.ezfio' : { - 'elec_alpha_num' : 16, - 'elec_beta_num' : 16, - 'elec_num' : 32, - }, - 'O2Si.ezfio' : { - 'elec_alpha_num' : 15, - 'elec_beta_num' : 15, - 'elec_num' : 30, - }, - 'O3.ezfio' : { - 'elec_alpha_num' : 12, - 'elec_beta_num' : 12, - 'elec_num' : 24, - }, - 'OCl.ezfio' : { - 'elec_alpha_num' : 13, - 'elec_beta_num' : 12, - 'elec_num' : 25, - }, - 'O-.ezfio' : { - 'elec_alpha_num' : 5, - 'elec_beta_num' : 4, - 'elec_num' : 9, - }, - 'O.ezfio' : { - 'elec_alpha_num' : 5, - 'elec_beta_num' : 3, - 'elec_num' : 8, - }, - 'O+.ezfio' : { - 'elec_alpha_num' : 5, - 'elec_beta_num' : 2, - 'elec_num' : 7, - }, - 'OH2.ezfio' : { - 'elec_alpha_num' : 5, - 'elec_beta_num' : 5, - 'elec_num' : 10, - }, - 'OH2+.ezfio' : { - 'elec_alpha_num' : 5, - 'elec_beta_num' : 4, - 'elec_num' : 9, - }, - 'OH3+.ezfio' : { - 'elec_alpha_num' : 5, - 'elec_beta_num' : 5, - 'elec_num' : 10, - }, - 'OH-.ezfio' : { - 'elec_alpha_num' : 5, - 'elec_beta_num' : 5, - 'elec_num' : 10, - }, - 'OH.ezfio' : { - 'elec_alpha_num' : 5, - 'elec_beta_num' : 4, - 'elec_num' : 9, - }, - 'OH+.ezfio' : { - 'elec_alpha_num' : 5, - 'elec_beta_num' : 3, - 'elec_num' : 8, - }, - 'OMg.ezfio' : { - 'elec_alpha_num' : 10, - 'elec_beta_num' : 10, - 'elec_num' : 20, - }, - 'ONa.ezfio' : { - 'elec_alpha_num' : 10, - 'elec_beta_num' : 9, - 'elec_num' : 19, - }, - 'OP-.ezfio' : { - 'elec_alpha_num' : 13, - 'elec_beta_num' : 11, - 'elec_num' : 24, - }, - 'OP.ezfio' : { - 'elec_alpha_num' : 12, - 'elec_beta_num' : 11, - 'elec_num' : 23, - }, - 'OPH.ezfio' : { - 'elec_alpha_num' : 12, - 'elec_beta_num' : 12, - 'elec_num' : 24, - }, - 'OS.ezfio' : { - 'elec_alpha_num' : 13, - 'elec_beta_num' : 11, - 'elec_num' : 24, - }, - 'OSi.ezfio' : { - 'elec_alpha_num' : 11, - 'elec_beta_num' : 11, - 'elec_num' : 22, - }, - 'P2.ezfio' : { - 'elec_alpha_num' : 15, - 'elec_beta_num' : 15, - 'elec_num' : 30, - }, - 'P2+.ezfio' : { - 'elec_alpha_num' : 15, - 'elec_beta_num' : 14, - 'elec_num' : 29, - }, - 'PCl.ezfio' : { - 'elec_alpha_num' : 17, - 'elec_beta_num' : 15, - 'elec_num' : 32, - }, - 'P-.ezfio' : { - 'elec_alpha_num' : 9, - 'elec_beta_num' : 7, - 'elec_num' : 16, - }, - 'P.ezfio' : { - 'elec_alpha_num' : 9, - 'elec_beta_num' : 6, - 'elec_num' : 15, - }, - 'PH2-.ezfio' : { - 'elec_alpha_num' : 9, - 'elec_beta_num' : 9, - 'elec_num' : 18, - }, - 'PH2.ezfio' : { - 'elec_alpha_num' : 9, - 'elec_beta_num' : 8, - 'elec_num' : 17, - }, - 'PH2+.ezfio' : { - 'elec_alpha_num' : 8, - 'elec_beta_num' : 8, - 'elec_num' : 16, - }, - 'PH3.ezfio' : { - 'elec_alpha_num' : 9, - 'elec_beta_num' : 9, - 'elec_num' : 18, - }, - 'PH3+.ezfio' : { - 'elec_alpha_num' : 9, - 'elec_beta_num' : 8, - 'elec_num' : 17, - }, - 'PH4+.ezfio' : { - 'elec_alpha_num' : 9, - 'elec_beta_num' : 9, - 'elec_num' : 18, - }, - 'PH-.ezfio' : { - 'elec_alpha_num' : 9, - 'elec_beta_num' : 8, - 'elec_num' : 17, - }, - 'PH.ezfio' : { - 'elec_alpha_num' : 9, - 'elec_beta_num' : 7, - 'elec_num' : 16, - }, - 'PS.ezfio' : { - 'elec_alpha_num' : 16, - 'elec_beta_num' : 15, - 'elec_num' : 31, - }, - 'S2-.ezfio' : { - 'elec_alpha_num' : 17, - 'elec_beta_num' : 16, - 'elec_num' : 33, - }, - 'S2.ezfio' : { - 'elec_alpha_num' : 17, - 'elec_beta_num' : 15, - 'elec_num' : 32, - }, - 'S-.ezfio' : { - 'elec_alpha_num' : 9, - 'elec_beta_num' : 8, - 'elec_num' : 17, - }, - 'S.ezfio' : { - 'elec_alpha_num' : 9, - 'elec_beta_num' : 7, - 'elec_num' : 16, - }, - 'S+.ezfio' : { - 'elec_alpha_num' : 9, - 'elec_beta_num' : 6, - 'elec_num' : 15, - }, - 'SH2.ezfio' : { - 'elec_alpha_num' : 9, - 'elec_beta_num' : 9, - 'elec_num' : 18, - }, - 'SH2+.ezfio' : { - 'elec_alpha_num' : 9, - 'elec_beta_num' : 8, - 'elec_num' : 17, - }, - 'SH3+.ezfio' : { - 'elec_alpha_num' : 9, - 'elec_beta_num' : 9, - 'elec_num' : 18, - }, - 'SH-.ezfio' : { - 'elec_alpha_num' : 9, - 'elec_beta_num' : 9, - 'elec_num' : 18, - }, - 'SH.ezfio' : { - 'elec_alpha_num' : 9, - 'elec_beta_num' : 8, - 'elec_num' : 17, - }, - 'SH+.ezfio' : { - 'elec_alpha_num' : 9, - 'elec_beta_num' : 7, - 'elec_num' : 16, - }, - 'Si2.ezfio' : { - 'elec_alpha_num' : 15, - 'elec_beta_num' : 13, - 'elec_num' : 28, - }, - 'SiCl.ezfio' : { - 'elec_alpha_num' : 16, - 'elec_beta_num' : 15, - 'elec_num' : 31, - }, - 'Si-.ezfio' : { - 'elec_alpha_num' : 9, - 'elec_beta_num' : 6, - 'elec_num' : 15, - }, - 'Si.ezfio' : { - 'elec_alpha_num' : 8, - 'elec_beta_num' : 6, - 'elec_num' : 14, - }, - 'SiH2_1A1.ezfio' : { - 'elec_alpha_num' : 8, - 'elec_beta_num' : 8, - 'elec_num' : 16, - }, - 'SiH2_3B1.ezfio' : { - 'elec_alpha_num' : 9, - 'elec_beta_num' : 7, - 'elec_num' : 16, - }, - 'SiH2-.ezfio' : { - 'elec_alpha_num' : 9, - 'elec_beta_num' : 8, - 'elec_num' : 17, - }, - 'SiH3-.ezfio' : { - 'elec_alpha_num' : 9, - 'elec_beta_num' : 9, - 'elec_num' : 18, - }, - 'SiH3.ezfio' : { - 'elec_alpha_num' : 9, - 'elec_beta_num' : 8, - 'elec_num' : 17, - }, - 'SiH4.ezfio' : { - 'elec_alpha_num' : 9, - 'elec_beta_num' : 9, - 'elec_num' : 18, - }, - 'SiH4+.ezfio' : { - 'elec_alpha_num' : 9, - 'elec_beta_num' : 8, - 'elec_num' : 17, - }, - 'SiH-.ezfio' : { - 'elec_alpha_num' : 9, - 'elec_beta_num' : 7, - 'elec_num' : 16, - }, - 'SiH.ezfio' : { - 'elec_alpha_num' : 8, - 'elec_beta_num' : 7, - 'elec_num' : 15, - }, - 'SiS.ezfio' : { - 'elec_alpha_num' : 15, - 'elec_beta_num' : 15, - 'elec_num' : 30, - }, -} diff --git a/src/Ezfio_files/tests/Makefile b/src/Ezfio_files/tests/Makefile deleted file mode 100644 index 48e108a3..00000000 --- a/src/Ezfio_files/tests/Makefile +++ /dev/null @@ -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 - diff --git a/src/Ezfio_files/tests/test_ezfio.irp.f b/src/Ezfio_files/tests/test_ezfio.irp.f deleted file mode 100644 index faaefe10..00000000 --- a/src/Ezfio_files/tests/test_ezfio.irp.f +++ /dev/null @@ -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 diff --git a/src/Ezfio_files/tests/test_ezfio.ref b/src/Ezfio_files/tests/test_ezfio.ref deleted file mode 100644 index afea9430..00000000 --- a/src/Ezfio_files/tests/test_ezfio.ref +++ /dev/null @@ -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", - }, -} diff --git a/src/Generators_full/tests/Makefile b/src/Generators_full/tests/Makefile deleted file mode 100644 index 77bd84ba..00000000 --- a/src/Generators_full/tests/Makefile +++ /dev/null @@ -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: - $(MAKE) -C .. veryclean - - diff --git a/src/Hartree_Fock/tests/Makefile b/src/Hartree_Fock/tests/Makefile deleted file mode 100644 index 77bd84ba..00000000 --- a/src/Hartree_Fock/tests/Makefile +++ /dev/null @@ -1,33 +0,0 @@ -OPENMP =1 -PROFILE =0 -DEBUG = 0 - -IRPF90+= -I tests - -REF_FILES=$(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 - - diff --git a/src/Hartree_Fock/tests/hf_energy.irp.f b/src/Hartree_Fock/tests/hf_energy.irp.f deleted file mode 100644 index 244ae5fe..00000000 --- a/src/Hartree_Fock/tests/hf_energy.irp.f +++ /dev/null @@ -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 diff --git a/src/Hartree_Fock/tests/hf_energy.ref b/src/Hartree_Fock/tests/hf_energy.ref deleted file mode 100644 index 8d2655cb..00000000 --- a/src/Hartree_Fock/tests/hf_energy.ref +++ /dev/null @@ -1,1690 +0,0 @@ -data = { - 'AlCl.ezfio' : { - 'HF energy' : -701.486212739723, -'ref_bitmask_energy' : -755.312629855180, -'mono_elec_ref_bitmask_energy' : -1079.87121227009, -'kinetic_ref_bitmask_energy' : 701.377822193310, -'nucl_elec_ref_bitmask_energy' : -1781.24903446340, -'bi_elec_ref_bitmask_energy' : 324.558582414906, - }, - 'Al.ezfio' : { - 'HF energy' : -241.870298943774, -'ref_bitmask_energy' : -241.870298943774, -'mono_elec_ref_bitmask_energy' : -336.614628217434, -'kinetic_ref_bitmask_energy' : 241.815952671391, -'nucl_elec_ref_bitmask_energy' : -578.430580888825, -'bi_elec_ref_bitmask_energy' : 94.7443292736603, - }, - 'Al+.ezfio' : { - 'HF energy' : -241.668466965679, -'ref_bitmask_energy' : -241.668466965679, -'mono_elec_ref_bitmask_energy' : -332.772273038286, -'kinetic_ref_bitmask_energy' : 241.538439712041, -'nucl_elec_ref_bitmask_energy' : -574.310712750327, -'bi_elec_ref_bitmask_energy' : 91.1038060726070, - }, - 'AlH2.ezfio' : { - 'HF energy' : -243.025106255261, -'ref_bitmask_energy' : -251.775287621540, -'mono_elec_ref_bitmask_energy' : -355.196926641313, -'kinetic_ref_bitmask_energy' : 242.953035099559, -'nucl_elec_ref_bitmask_energy' : -598.149961740873, -'bi_elec_ref_bitmask_energy' : 103.421639019773, - }, - 'AlH3.ezfio' : { - 'HF energy' : -243.631962558890, -'ref_bitmask_energy' : -257.196838019814, -'mono_elec_ref_bitmask_energy' : -365.499775539148, -'kinetic_ref_bitmask_energy' : 243.563286934878, -'nucl_elec_ref_bitmask_energy' : -609.063062474026, -'bi_elec_ref_bitmask_energy' : 108.302937519334, - }, - 'AlH.ezfio' : { - 'HF energy' : -242.454100610431, -'ref_bitmask_energy' : -246.565811946872, -'mono_elec_ref_bitmask_energy' : -345.480331211956, -'kinetic_ref_bitmask_energy' : 242.378594684059, -'nucl_elec_ref_bitmask_energy' : -587.858925896016, -'bi_elec_ref_bitmask_energy' : 98.9145192650840, - }, - 'BCl.ezfio' : { - 'HF energy' : -484.137715676497, -'ref_bitmask_energy' : -509.924602201177, -'mono_elec_ref_bitmask_energy' : -718.559138213783, -'kinetic_ref_bitmask_energy' : 484.059083863532, -'nucl_elec_ref_bitmask_energy' : -1202.61822207732, -'bi_elec_ref_bitmask_energy' : 208.634536012604, - }, - 'BeCl.ezfio' : { - 'HF energy' : -474.175524392804, -'ref_bitmask_energy' : -494.013471871717, -'mono_elec_ref_bitmask_energy' : -694.206298089924, -'kinetic_ref_bitmask_energy' : 474.107373536824, -'nucl_elec_ref_bitmask_energy' : -1168.31367162675, -'bi_elec_ref_bitmask_energy' : 200.192826218209, - }, - 'Be.ezfio' : { - 'HF energy' : -14.5723630382958, -'ref_bitmask_energy' : -14.5723630382958, -'mono_elec_ref_bitmask_energy' : -19.0610729973639, -'kinetic_ref_bitmask_energy' : 14.5598902820587, -'nucl_elec_ref_bitmask_energy' : -33.6209632794226, -'bi_elec_ref_bitmask_energy' : 4.48870995906808, - }, - 'Be+.ezfio' : { - 'HF energy' : -14.2756254917377, -'ref_bitmask_energy' : -14.2756254917377, -'mono_elec_ref_bitmask_energy' : -17.5960879449290, -'kinetic_ref_bitmask_energy' : 14.2137803182567, -'nucl_elec_ref_bitmask_energy' : -31.8098682631857, -'bi_elec_ref_bitmask_energy' : 3.32046245319132, - }, - 'BeF.ezfio' : { - 'HF energy' : -114.115127776002, -'ref_bitmask_energy' : -128.025592152782, -'mono_elec_ref_bitmask_energy' : -186.690719589137, -'kinetic_ref_bitmask_energy' : 114.065127566283, -'nucl_elec_ref_bitmask_energy' : -300.755847155420, -'bi_elec_ref_bitmask_energy' : 58.6651274363546, - }, - 'BeH2.ezfio' : { - 'HF energy' : -15.7673966130842, -'ref_bitmask_energy' : -19.1493564751143, -'mono_elec_ref_bitmask_energy' : -27.0671473403813, -'kinetic_ref_bitmask_energy' : 15.7475318691247, -'nucl_elec_ref_bitmask_energy' : -42.8146792095060, -'bi_elec_ref_bitmask_energy' : 7.91779086526707, - }, - 'BeH.ezfio' : { - 'HF energy' : -15.1495257901350, -'ref_bitmask_energy' : -16.7181555485461, -'mono_elec_ref_bitmask_energy' : -22.7607653432252, -'kinetic_ref_bitmask_energy' : 15.1167688574809, 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-'bi_elec_ref_bitmask_energy' : 177.015003603283, - }, - 'B.ezfio' : { - 'HF energy' : -24.5266342611431, -'ref_bitmask_energy' : -24.5266342611431, -'mono_elec_ref_bitmask_energy' : -32.3652308920647, -'kinetic_ref_bitmask_energy' : 24.5020373206878, -'nucl_elec_ref_bitmask_energy' : -56.8672682127525, -'bi_elec_ref_bitmask_energy' : 7.83859663092163, - }, - 'B+.ezfio' : { - 'HF energy' : -24.2345774342863, -'ref_bitmask_energy' : -24.2345774342863, -'mono_elec_ref_bitmask_energy' : -30.3213622851650, -'kinetic_ref_bitmask_energy' : 24.1017643440956, -'nucl_elec_ref_bitmask_energy' : -54.4231266292606, -'bi_elec_ref_bitmask_energy' : 6.08678485087870, - }, - 'BH2.ezfio' : { - 'HF energy' : -25.7518181267377, -'ref_bitmask_energy' : -30.4362597288805, -'mono_elec_ref_bitmask_energy' : -42.8676648188204, -'kinetic_ref_bitmask_energy' : 25.6875860275507, -'nucl_elec_ref_bitmask_energy' : -68.5552508463711, -'bi_elec_ref_bitmask_energy' : 12.4314050899399, - }, - 'BH3.ezfio' : { - 'HF 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-'kinetic_ref_bitmask_energy' : 75.3155100843066, -'nucl_elec_ref_bitmask_energy' : -187.946995833810, -'bi_elec_ref_bitmask_energy' : 32.9354451554778, - }, - 'OH+.ezfio' : { - 'HF energy' : -74.9751652639831, -'ref_bitmask_energy' : -79.0305517875964, -'mono_elec_ref_bitmask_energy' : -107.322153629691, -'kinetic_ref_bitmask_energy' : 74.8079629359984, -'nucl_elec_ref_bitmask_energy' : -182.130116565689, -'bi_elec_ref_bitmask_energy' : 28.2916018420942, - }, - 'OMg.ezfio' : { - 'HF energy' : -274.341842867379, -'ref_bitmask_energy' : -303.470865748113, -'mono_elec_ref_bitmask_energy' : -442.305666279471, -'kinetic_ref_bitmask_energy' : 274.332100893702, -'nucl_elec_ref_bitmask_energy' : -716.637767173173, -'bi_elec_ref_bitmask_energy' : 138.834800531358, - }, - 'ONa.ezfio' : { - 'HF energy' : -236.664738638145, -'ref_bitmask_energy' : -260.894718299938, -'mono_elec_ref_bitmask_energy' : -381.585692818107, -'kinetic_ref_bitmask_energy' : 236.772142292740, -'nucl_elec_ref_bitmask_energy' : -618.357835110847, -'bi_elec_ref_bitmask_energy' : 120.690974518169, - }, - 'OP-.ezfio' : { - 'HF energy' : -415.562911949529, -'ref_bitmask_energy' : -455.855595883540, -'mono_elec_ref_bitmask_energy' : -662.516149283698, -'kinetic_ref_bitmask_energy' : 415.519043567792, -'nucl_elec_ref_bitmask_energy' : -1078.03519285149, -'bi_elec_ref_bitmask_energy' : 206.660553400159, - }, - 'OP.ezfio' : { - 'HF energy' : -415.559309355586, -'ref_bitmask_energy' : -457.930210723439, -'mono_elec_ref_bitmask_energy' : -659.106455176756, -'kinetic_ref_bitmask_energy' : 415.315603789416, -'nucl_elec_ref_bitmask_energy' : -1074.42205896617, -'bi_elec_ref_bitmask_energy' : 201.176244453317, - }, - 'OPH.ezfio' : { - 'HF energy' : -416.141113630427, -'ref_bitmask_energy' : -465.660380678209, -'mono_elec_ref_bitmask_energy' : -673.853117672257, -'kinetic_ref_bitmask_energy' : 415.887081048226, -'nucl_elec_ref_bitmask_energy' : -1089.74019872048, 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-'bi_elec_ref_bitmask_energy' : 348.298212740275, - }, - 'S2-.ezfio' : { - 'HF energy' : -795.077665601902, -'ref_bitmask_energy' : -861.160287916049, -'mono_elec_ref_bitmask_energy' : -1239.78315622368, -'kinetic_ref_bitmask_energy' : 794.973315543504, -'nucl_elec_ref_bitmask_energy' : -2034.75647176719, -'bi_elec_ref_bitmask_energy' : 378.622868307633, - }, - 'S2.ezfio' : { - 'HF energy' : -795.050116528128, -'ref_bitmask_energy' : -865.343482937426, -'mono_elec_ref_bitmask_energy' : -1238.76748310645, -'kinetic_ref_bitmask_energy' : 794.855778228093, -'nucl_elec_ref_bitmask_energy' : -2033.62326133454, -'bi_elec_ref_bitmask_energy' : 373.424000169024, - }, - 'S-.ezfio' : { - 'HF energy' : -397.503959669956, -'ref_bitmask_energy' : -397.503959669956, -'mono_elec_ref_bitmask_energy' : -555.333304395894, -'kinetic_ref_bitmask_energy' : 397.539020497351, -'nucl_elec_ref_bitmask_energy' : -952.872324893244, -'bi_elec_ref_bitmask_energy' : 157.829344725938, - }, - 'S.ezfio' : { - 'HF energy' : -397.493037983509, -'ref_bitmask_energy' : -397.493037983509, -'mono_elec_ref_bitmask_energy' : -549.402004963857, -'kinetic_ref_bitmask_energy' : 397.419497366541, -'nucl_elec_ref_bitmask_energy' : -946.821502330398, -'bi_elec_ref_bitmask_energy' : 151.908966980348, - }, - 'S+.ezfio' : { - 'HF energy' : -397.158786803528, -'ref_bitmask_energy' : -397.158786803528, -'mono_elec_ref_bitmask_energy' : -542.852376862971, -'kinetic_ref_bitmask_energy' : 397.073996774113, -'nucl_elec_ref_bitmask_energy' : -939.926373637084, -'bi_elec_ref_bitmask_energy' : 145.693590059443, - }, - 'SH2.ezfio' : { - 'HF energy' : -398.694727312474, -'ref_bitmask_energy' : -411.512589357449, -'mono_elec_ref_bitmask_energy' : -576.403486998836, -'kinetic_ref_bitmask_energy' : 398.587860958199, -'nucl_elec_ref_bitmask_energy' : -974.991347957036, -'bi_elec_ref_bitmask_energy' : 164.890897641387, - }, - 'SH2+.ezfio' : { - 'HF energy' : -398.351337373645, -'ref_bitmask_energy' : -411.032744482092, -'mono_elec_ref_bitmask_energy' : -569.434487011867, -'kinetic_ref_bitmask_energy' : 398.237345247666, -'nucl_elec_ref_bitmask_energy' : -967.671832259533, -'bi_elec_ref_bitmask_energy' : 158.401742529775, - }, - 'SH3+.ezfio' : { - 'HF energy' : -398.973333171387, -'ref_bitmask_energy' : -418.474205265323, -'mono_elec_ref_bitmask_energy' : -583.698953768000, -'kinetic_ref_bitmask_energy' : 398.852708880490, -'nucl_elec_ref_bitmask_energy' : -982.551662648490, -'bi_elec_ref_bitmask_energy' : 165.224748502677, - }, - 'SH-.ezfio' : { - 'HF energy' : -398.108274561660, -'ref_bitmask_energy' : -404.322466109550, -'mono_elec_ref_bitmask_energy' : -568.556857726492, -'kinetic_ref_bitmask_energy' : 398.120881199311, -'nucl_elec_ref_bitmask_energy' : -966.677738925803, -'bi_elec_ref_bitmask_energy' : 164.234391616941, - }, - 'SH.ezfio' : { - 'HF energy' : -398.084929646937, -'ref_bitmask_energy' : -404.332594924387, -'mono_elec_ref_bitmask_energy' : -562.568433802921, 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-'nucl_elec_ref_bitmask_energy' : -1903.64318242060, -'bi_elec_ref_bitmask_energy' : 347.029388385188, - }, - 'Si-.ezfio' : { - 'HF energy' : -288.868139205814, -'ref_bitmask_energy' : -288.868139205814, -'mono_elec_ref_bitmask_energy' : -404.679086510331, -'kinetic_ref_bitmask_energy' : 288.927799948477, -'nucl_elec_ref_bitmask_energy' : -693.606886458809, -'bi_elec_ref_bitmask_energy' : 115.810947304518, - }, - 'Si.ezfio' : { - 'HF energy' : -288.846614773106, -'ref_bitmask_energy' : -288.846614773106, -'mono_elec_ref_bitmask_energy' : -400.554446280069, -'kinetic_ref_bitmask_energy' : 288.784103364106, -'nucl_elec_ref_bitmask_energy' : -689.338549644175, -'bi_elec_ref_bitmask_energy' : 111.707831506963, - }, - 'SiH2_1A1.ezfio' : { - 'HF energy' : -290.018504569739, -'ref_bitmask_energy' : -299.940865851511, -'mono_elec_ref_bitmask_energy' : -421.509624888886, -'kinetic_ref_bitmask_energy' : 289.913849399619, -'nucl_elec_ref_bitmask_energy' : -711.423474288505, -'bi_elec_ref_bitmask_energy' : 121.568759037374, - }, - 'SiH2_3B1.ezfio' : { - 'HF energy' : -290.009904034732, -'ref_bitmask_energy' : -300.149031130390, -'mono_elec_ref_bitmask_energy' : -421.868005255808, -'kinetic_ref_bitmask_energy' : 289.932487233151, -'nucl_elec_ref_bitmask_energy' : -711.800492488959, -'bi_elec_ref_bitmask_energy' : 121.718974125418, - }, - 'SiH2-.ezfio' : { - 'HF energy' : -290.025813350161, -'ref_bitmask_energy' : -299.743700154268, -'mono_elec_ref_bitmask_energy' : -425.607307942771, -'kinetic_ref_bitmask_energy' : 290.016600947151, -'nucl_elec_ref_bitmask_energy' : -715.623908889923, -'bi_elec_ref_bitmask_energy' : 125.863607788503, - }, - 'SiH3-.ezfio' : { - 'HF energy' : -290.624496852140, -'ref_bitmask_energy' : -305.646386850960, -'mono_elec_ref_bitmask_energy' : -436.988223012934, -'kinetic_ref_bitmask_energy' : 290.584810381372, -'nucl_elec_ref_bitmask_energy' : -727.573033394306, -'bi_elec_ref_bitmask_energy' : 131.341836161974, - }, - 'SiH3.ezfio' : { - 'HF energy' : -290.623802565358, -'ref_bitmask_energy' : -306.197487940342, -'mono_elec_ref_bitmask_energy' : -433.364250969277, -'kinetic_ref_bitmask_energy' : 290.539457073749, -'nucl_elec_ref_bitmask_energy' : -723.903708043026, -'bi_elec_ref_bitmask_energy' : 127.166763028935, - }, - 'SiH4.ezfio' : { - 'HF energy' : -291.243061889531, -'ref_bitmask_energy' : -312.494617530708, -'mono_elec_ref_bitmask_energy' : -445.340471350805, -'kinetic_ref_bitmask_energy' : 291.146163587384, -'nucl_elec_ref_bitmask_energy' : -736.486634938189, -'bi_elec_ref_bitmask_energy' : 132.845853820097, - }, - 'SiH4+.ezfio' : { - 'HF energy' : -290.841974497317, -'ref_bitmask_energy' : -311.876008976536, -'mono_elec_ref_bitmask_energy' : -439.447673306213, -'kinetic_ref_bitmask_energy' : 290.820280219578, -'nucl_elec_ref_bitmask_energy' : -730.267953525791, -'bi_elec_ref_bitmask_energy' : 127.571664329678, - }, - 'SiH-.ezfio' : { - 'HF energy' : -289.440091543200, -'ref_bitmask_energy' : -294.146877747775, -'mono_elec_ref_bitmask_energy' : -414.828523052928, -'kinetic_ref_bitmask_energy' : 289.465506160975, -'nucl_elec_ref_bitmask_energy' : -704.294029213903, -'bi_elec_ref_bitmask_energy' : 120.681645305153, - }, - 'SiH.ezfio' : { - 'HF energy' : -289.425251559700, -'ref_bitmask_energy' : -294.238454188338, -'mono_elec_ref_bitmask_energy' : -410.719938005820, -'kinetic_ref_bitmask_energy' : 289.339371569682, -'nucl_elec_ref_bitmask_energy' : -700.059309575503, -'bi_elec_ref_bitmask_energy' : 116.481483817482, - }, - 'SiS.ezfio' : { - 'HF energy' : -686.481116888497, -'ref_bitmask_energy' : -747.215709180345, -'mono_elec_ref_bitmask_energy' : -1071.73598194381, -'kinetic_ref_bitmask_energy' : 686.294410821523, -'nucl_elec_ref_bitmask_energy' : -1758.03039276533, -'bi_elec_ref_bitmask_energy' : 324.520272763461, - }, -} diff --git a/src/MOGuess/tests/Makefile b/src/MOGuess/tests/Makefile deleted file mode 100644 index 77bd84ba..00000000 --- a/src/MOGuess/tests/Makefile +++ /dev/null @@ -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: - $(MAKE) -C .. veryclean - - diff --git a/src/MP2/NEEDED_MODULES b/src/MP2/NEEDED_MODULES index 9b3c459d..424391da 100644 --- a/src/MP2/NEEDED_MODULES +++ b/src/MP2/NEEDED_MODULES @@ -1 +1,2 @@ -AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MonoInts MOs Nuclei Output Perturbation Utils Selectors_full SingleRefMethod +AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Selectors_full SingleRefMethod Utils + diff --git a/src/MP2/tests/Makefile b/src/MP2/tests/Makefile deleted file mode 100644 index 77bd84ba..00000000 --- a/src/MP2/tests/Makefile +++ /dev/null @@ -1,33 +0,0 @@ -OPENMP =1 -PROFILE =0 -DEBUG = 0 - -IRPF90+= -I tests - -REF_FILES=$(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 - - diff --git a/src/Makefile.common b/src/Makefile.common index a29d5c62..7574b3dd 100644 --- a/src/Makefile.common +++ b/src/Makefile.common @@ -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: + $(QPACKAGE_ROOT)/scripts/create_gitignore.sh + + +# Frequent typos +clena: clean veryclena: veryclean diff --git a/src/CIS_dressed/ASSUMPTIONS.rst b/src/Molden/ASSUMPTIONS.rst similarity index 100% rename from src/CIS_dressed/ASSUMPTIONS.rst rename to src/Molden/ASSUMPTIONS.rst diff --git a/src/CIS_dressed/Makefile b/src/Molden/Makefile similarity index 100% rename from src/CIS_dressed/Makefile rename to src/Molden/Makefile diff --git a/src/Molden/NEEDED_MODULES b/src/Molden/NEEDED_MODULES index 59b334d4..190f8c6e 100644 --- a/src/Molden/NEEDED_MODULES +++ b/src/Molden/NEEDED_MODULES @@ -1 +1 @@ -AOs Electrons Ezfio_files MonoInts MOs Nuclei Output Utils +AOs Electrons Ezfio_files MOs Nuclei Output Utils diff --git a/src/Molden/README.rst b/src/Molden/README.rst new file mode 100644 index 00000000..8660286d --- /dev/null +++ b/src/Molden/README.rst @@ -0,0 +1,4 @@ +============= +Molden Module +============= + diff --git a/src/MonoInts/tests/Makefile b/src/MonoInts/tests/Makefile deleted file mode 100644 index a8b1c930..00000000 --- a/src/MonoInts/tests/Makefile +++ /dev/null @@ -1,29 +0,0 @@ -IRPF90+= -I tests - -REF_FILES=$(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 - - diff --git a/src/MonoInts/tests/ao_kin.irp.f b/src/MonoInts/tests/ao_kin.irp.f deleted file mode 100644 index 1486e2e0..00000000 --- a/src/MonoInts/tests/ao_kin.irp.f +++ /dev/null @@ -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 - diff --git a/src/MonoInts/tests/ao_kin.ref b/src/MonoInts/tests/ao_kin.ref deleted file mode 100644 index 4e17f055..00000000 --- a/src/MonoInts/tests/ao_kin.ref +++ /dev/null @@ -1,50554 +0,0 @@ -data = { - 'AlCl.ezfio' : { - '1, 1' : 0.79160458E+02, -'2, 1' : -0.41598774E+01, -'2, 2' : 0.31927655E+01, -'3, 1' : -0.33548146E+00, -'3, 2' : -0.47283500E+00, -'3, 3' : 0.36511170E+00, -'4, 1' : 0.59232902E-02, -'4, 2' : 0.44713339E-01, -'4, 3' : 0.11736902E+00, -'4, 4' : 0.97095000E-01, -'5, 5' : 0.99491604E+01, -'6, 6' : 0.99491604E+01, -'7, 7' : 0.99491604E+01, -'8, 5' : 0.15289175E+00, -'8, 8' : 0.54028493E+00, -'9, 6' : 0.15289175E+00, -'9, 9' : 0.54028493E+00, -'10, 7' : 0.15289175E+00, -'10, 10' : 0.54028493E+00, -'11, 5' : 0.19851844E-01, -'11, 8' : 0.14534679E+00, -'11, 11' : 0.14965000E+00, -'12, 6' : 0.19851844E-01, -'12, 9' : 0.14534679E+00, -'12, 12' : 0.14965000E+00, -'13, 7' : 0.19851844E-01, -'13, 10' : 0.14534679E+00, -'13, 13' : 0.14965000E+00, -'14, 1' : -0.28329677E-01, -'14, 2' : -0.13346485E+00, -'14, 3' : 0.11672312E+00, -'14, 4' : 0.78158052E-01, -'14, 14' : 0.40950000E+00, -'15, 1' : -0.28329677E-01, -'15, 2' : -0.13346485E+00, -'15, 3' : 0.11672312E+00, -'15, 4' : 0.78158052E-01, -'15, 14' : -0.31500000E-01, -'15, 15' : 0.40950000E+00, -'16, 1' : -0.28329677E-01, -'16, 2' : -0.13346485E+00, -'16, 3' : 0.11672312E+00, -'16, 4' : 0.78158052E-01, -'16, 14' : -0.31500000E-01, -'16, 15' : -0.31500000E-01, -'16, 16' : 0.40950000E+00, -'17, 17' : 0.66150000E+00, -'18, 18' : 0.66150000E+00, -'19, 19' : 0.66150000E+00, -'20, 3' : -0.12950600E-02, -'20, 4' : 0.36673603E-03, -'20, 10' : -0.22577653E-02, -'20, 13' : 0.25255975E-02, -'20, 14' : -0.83676603E-03, -'20, 15' : -0.83676603E-03, -'20, 16' : 0.92324325E-03, -'20, 20' : 0.13666782E+03, -'21, 2' : -0.75206749E-05, -'21, 3' : -0.85573128E-02, -'21, 4' : 0.26953769E-02, -'21, 7' : -0.82141627E-04, -'21, 10' : -0.13013607E-01, -'21, 13' : 0.17618686E-01, -'21, 14' : -0.63536933E-02, -'21, 15' : -0.63536933E-02, -'21, 16' : 0.11010755E-01, -'21, 20' : -0.75291988E+01, -'21, 21' : 0.64116596E+01, -'22, 1' : -0.21192572E-03, -'22, 2' : -0.52537391E-02, -'22, 3' : -0.15901602E-01, -'22, 4' : 0.12244277E-01, -'22, 7' : -0.87141808E-02, -'22, 10' : 0.34448899E-02, -'22, 13' : 0.61607713E-01, -'22, 14' : -0.26148827E-01, -'22, 15' : -0.26148827E-01, -'22, 16' : 0.87144984E-01, -'22, 20' : -0.59405484E+00, -'22, 21' : -0.16992921E+01, -'22, 22' : 0.14296619E+01, -'23, 1' : -0.18060035E-02, -'23, 2' : -0.12782307E-01, -'23, 3' : 0.25887996E-02, -'23, 4' : 0.23558941E-01, -'23, 7' : -0.29693972E-02, -'23, 10' : 0.52074344E-01, -'23, 13' : 0.87878243E-01, -'23, 14' : -0.24749007E-01, -'23, 15' : -0.24749007E-01, -'23, 16' : 0.11095375E+00, -'23, 20' : 0.26731850E-01, -'23, 21' : 0.16832280E+00, -'23, 22' : 0.34056672E+00, -'23, 23' : 0.29070000E+00, -'24, 5' : -0.15861918E-04, -'24, 8' : -0.13215776E-02, -'24, 11' : 0.18685831E-02, -'24, 18' : 0.33280211E-02, -'24, 24' : 0.20660416E+02, -'25, 6' : -0.15861918E-04, -'25, 9' : -0.13215776E-02, -'25, 12' : 0.18685831E-02, -'25, 19' : 0.33280211E-02, -'25, 25' : 0.20660416E+02, -'26, 2' : 0.46793725E-04, -'26, 3' : 0.10289857E-02, -'26, 4' : -0.20277878E-02, -'26, 7' : 0.27729023E-03, -'26, 10' : -0.37034384E-02, -'26, 13' : -0.42532134E-02, -'26, 14' : 0.37788543E-02, -'26, 15' : 0.37788543E-02, -'26, 16' : -0.25568526E-01, -'26, 26' : 0.20660416E+02, -'27, 5' : -0.21172266E-02, -'27, 8' : -0.14167549E-02, -'27, 11' : 0.18054770E-01, -'27, 18' : 0.53084727E-01, -'27, 24' : 0.59287908E+00, -'27, 27' : 0.15337068E+01, -'28, 6' : -0.21172266E-02, -'28, 9' : -0.14167549E-02, -'28, 12' : 0.18054770E-01, -'28, 19' : 0.53084727E-01, -'28, 25' : 0.59287908E+00, -'28, 28' : 0.15337068E+01, -'29, 1' : 0.78056050E-03, -'29, 2' : 0.13080278E-01, -'29, 3' : -0.14617610E-01, -'29, 4' : -0.19615976E-01, -'29, 7' : 0.17421770E-01, -'29, 10' : -0.78234553E-01, -'29, 13' : -0.35525835E-01, -'29, 14' : 0.26214141E-01, -'29, 15' : 0.26214141E-01, -'29, 16' : -0.18894719E+00, -'29, 26' : 0.59287908E+00, -'29, 29' : 0.15337068E+01, -'30, 5' : 0.32390073E-03, -'30, 8' : 0.36094912E-01, -'30, 11' : 0.54775829E-01, -'30, 18' : 0.13307802E+00, -'30, 24' : 0.68445023E-01, -'30, 27' : 0.38966520E+00, -'30, 30' : 0.40500000E+00, -'31, 6' : 0.32390073E-03, -'31, 9' : 0.36094912E-01, -'31, 12' : 0.54775829E-01, -'31, 19' : 0.13307802E+00, -'31, 25' : 0.68445023E-01, -'31, 28' : 0.38966520E+00, -'31, 31' : 0.40500000E+00, -'32, 1' : 0.86261806E-03, -'32, 2' : -0.13191803E-02, -'32, 3' : -0.84634962E-01, -'32, 4' : -0.59112837E-01, -'32, 7' : -0.25894994E-01, -'32, 10' : -0.19318571E+00, -'32, 13' : -0.71726506E-01, -'32, 14' : -0.76128308E-02, -'32, 15' : -0.76128308E-02, -'32, 16' : -0.19125079E+00, -'32, 26' : 0.68445023E-01, -'32, 29' : 0.38966520E+00, -'32, 32' : 0.40500000E+00, -'33, 1' : -0.16495584E-04, -'33, 2' : -0.15801818E-02, -'33, 3' : -0.22308105E-01, -'33, 4' : 0.84563149E-02, -'33, 7' : -0.33464204E-02, -'33, 10' : -0.20907322E-01, -'33, 13' : 0.53842387E-01, -'33, 14' : -0.11025000E-01, -'33, 15' : -0.21542543E-01, -'33, 16' : 0.35696816E-01, -'33, 20' : -0.13593372E+00, -'33, 21' : -0.43000898E+00, -'33, 22' : 0.48103667E+00, -'33, 23' : 0.23967185E+00, -'33, 33' : 0.13000000E+01, -'34, 1' : -0.16495584E-04, -'34, 2' : -0.15801818E-02, -'34, 3' : -0.22308105E-01, -'34, 4' : 0.84563149E-02, -'34, 7' : -0.33464204E-02, -'34, 10' : -0.20907322E-01, -'34, 13' : 0.53842387E-01, -'34, 14' : -0.21542543E-01, -'34, 15' : -0.11025000E-01, -'34, 16' : 0.35696816E-01, -'34, 20' : -0.13593372E+00, -'34, 21' : -0.43000898E+00, -'34, 22' : 0.48103667E+00, -'34, 23' : 0.23967185E+00, -'34, 33' : -0.10000000E+00, -'34, 34' : 0.13000000E+01, -'35, 1' : -0.14375588E-02, -'35, 2' : -0.23557064E-01, -'35, 3' : 0.21542399E-01, -'35, 4' : 0.19556413E-01, -'35, 7' : -0.29110607E-01, -'35, 10' : 0.99832766E-01, -'35, 13' : 0.58948033E-01, -'35, 14' : -0.37173345E-01, -'35, 15' : -0.37173345E-01, -'35, 16' : 0.18678288E+00, -'35, 20' : -0.13593372E+00, -'35, 21' : -0.43000898E+00, -'35, 22' : 0.48103667E+00, -'35, 23' : 0.23967185E+00, -'35, 33' : -0.10000000E+00, -'35, 34' : -0.10000000E+00, -'35, 35' : 0.13000000E+01, -'36, 17' : 0.15776315E-01, -'36, 36' : 0.21000000E+01, -'37, 5' : 0.58902009E-02, -'37, 8' : -0.22414257E-01, -'37, 11' : -0.16205182E-01, -'37, 18' : -0.13164500E+00, -'37, 37' : 0.21000000E+01, -'38, 6' : 0.58902009E-02, -'38, 9' : -0.22414257E-01, -'38, 12' : -0.16205182E-01, -'38, 19' : -0.13164500E+00, -'38, 38' : 0.21000000E+01, - }, - 'Al.ezfio' : { - '1, 1' : 0.79160458E+02, -'2, 1' : -0.41598774E+01, -'2, 2' : 0.31927655E+01, -'3, 1' 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: 0.11250791E+00, -'16, 14' : -0.45833333E-01, -'16, 15' : -0.45833333E-01, -'16, 16' : 0.59583333E+00, -'17, 17' : 0.96250000E+00, -'18, 18' : 0.96250000E+00, -'19, 19' : 0.96250000E+00, -'20, 1' : -0.44022344E-02, -'20, 2' : -0.29648067E-01, -'20, 3' : 0.19757507E-01, -'20, 4' : 0.40542769E-01, -'20, 7' : 0.13608069E-01, -'20, 10' : -0.11953269E+00, -'20, 13' : -0.12616017E+00, -'20, 14' : -0.52010443E-01, -'20, 15' : -0.52010443E-01, -'20, 16' : 0.26318764E+00, -'20, 20' : 0.96945723E+00, -'21, 1' : 0.18147390E-02, -'21, 2' : 0.14782038E-01, -'21, 3' : 0.63189111E-01, -'21, 4' : 0.70101704E-01, -'21, 7' : -0.15749738E-01, -'21, 10' : -0.11598823E+00, -'21, 13' : -0.13460212E+00, -'21, 14' : 0.20013108E-01, -'21, 15' : 0.20013108E-01, -'21, 16' : 0.12358444E+00, -'21, 20' : 0.20123413E+00, -'21, 21' : 0.18300000E+00, -'22, 5' : -0.12382062E-01, -'22, 8' : 0.37282646E-01, -'22, 11' : 0.44873950E-01, -'22, 18' : -0.22264165E+00, -'22, 22' : 0.18175000E+01, -'23, 6' : -0.12382062E-01, -'23, 9' : 0.37282646E-01, -'23, 12' : 0.44873950E-01, -'23, 19' : -0.22264165E+00, -'23, 23' : 0.18175000E+01, -'24, 1' : -0.97708271E-02, -'24, 2' : -0.67810033E-01, -'24, 3' : 0.11558011E+00, -'24, 4' : 0.41678263E-01, -'24, 7' : 0.38815823E-01, -'24, 10' : -0.29069698E+00, -'24, 13' : -0.46858718E-01, -'24, 14' : -0.49153270E-01, -'24, 15' : -0.49153270E-01, -'24, 16' : 0.36724267E+00, -'24, 24' : 0.18175000E+01, - }, - 'SiS.ezfio' : { - '1, 1' : 0.92055446E+02, -'2, 1' : -0.49228111E+01, -'2, 2' : 0.38956736E+01, -'3, 1' : -0.38936523E+00, -'3, 2' : -0.73659330E+00, -'3, 3' : 0.57371047E+00, -'4, 1' : 0.98740802E-02, -'4, 2' : 0.70014694E-01, -'4, 3' : 0.16608506E+00, -'4, 4' : 0.13864500E+00, -'5, 5' : 0.12324851E+02, -'6, 6' : 0.12324851E+02, -'7, 7' : 0.12324851E+02, -'8, 5' : 0.26075634E+00, -'8, 8' : 0.77370053E+00, -'9, 6' : 0.26075634E+00, -'9, 9' : 0.77370053E+00, -'10, 7' : 0.26075634E+00, -'10, 10' : 0.77370053E+00, -'11, 5' : 0.33617064E-01, -'11, 8' : 0.21558058E+00, -'11, 11' : 0.21920000E+00, -'12, 6' : 0.33617064E-01, -'12, 9' : 0.21558058E+00, -'12, 12' : 0.21920000E+00, -'13, 7' : 0.33617064E-01, -'13, 10' : 0.21558058E+00, -'13, 13' : 0.21920000E+00, -'14, 1' : -0.48181446E-01, -'14, 2' : -0.19811378E+00, -'14, 3' : 0.18810750E+00, -'14, 4' : 0.11250791E+00, -'14, 14' : 0.59583333E+00, -'15, 1' : -0.48181446E-01, -'15, 2' : -0.19811378E+00, -'15, 3' : 0.18810750E+00, -'15, 4' : 0.11250791E+00, -'15, 14' : -0.45833333E-01, -'15, 15' : 0.59583333E+00, -'16, 1' : -0.48181446E-01, -'16, 2' : -0.19811378E+00, -'16, 3' : 0.18810750E+00, -'16, 4' : 0.11250791E+00, -'16, 14' : -0.45833333E-01, -'16, 15' : -0.45833333E-01, -'16, 16' : 0.59583333E+00, -'17, 17' : 0.96250000E+00, -'18, 18' : 0.96250000E+00, -'19, 19' : 0.96250000E+00, -'20, 3' : -0.22806252E-02, -'20, 4' : 0.38180516E-03, -'20, 7' : -0.58628680E-06, -'20, 10' : -0.42993728E-02, -'20, 13' : 0.42803456E-02, -'20, 14' : -0.10344540E-02, -'20, 15' : -0.10344540E-02, -'20, 16' : -0.25095729E-02, -'20, 20' : 0.12081533E+03, -'21, 2' : -0.38600047E-04, -'21, 3' : -0.15374328E-01, -'21, 4' : 0.31287824E-02, -'21, 7' : -0.24621070E-03, -'21, 10' : -0.24806062E-01, -'21, 13' : 0.30323898E-01, -'21, 14' : -0.89343545E-02, -'21, 15' : -0.89343545E-02, -'21, 16' : -0.33514765E-02, -'21, 20' : -0.65835399E+01, -'21, 21' : 0.55022426E+01, -'22, 1' : -0.15393028E-02, -'22, 2' : -0.15562298E-01, -'22, 3' : -0.17033541E-01, -'22, 4' : 0.18532170E-01, -'22, 7' : -0.14972500E-01, -'22, 10' : 0.20399908E-01, -'22, 13' : 0.10021021E+00, -'22, 14' : -0.37364804E-01, -'22, 15' : -0.37364804E-01, -'22, 16' : 0.11491699E+00, -'22, 20' : -0.55110282E+00, -'22, 21' : -0.12922361E+01, -'22, 22' : 0.10758422E+01, -'23, 1' : -0.12248259E-02, -'23, 2' : -0.70722010E-02, -'23, 3' : 0.13816860E-01, -'23, 4' : 0.35474536E-01, -'23, 7' : 0.48855508E-02, -'23, 10' : 0.70787775E-01, -'23, 13' : 0.11951950E+00, -'23, 14' : -0.15320974E-01, -'23, 15' : -0.15320974E-01, -'23, 16' : 0.10296013E+00, -'23, 20' : 0.20308087E-01, -'23, 21' : 0.13203108E+00, -'23, 22' : 0.27852707E+00, -'23, 23' : 0.23550000E+00, -'24, 5' : -0.42957618E-04, -'24, 8' : -0.29962823E-02, -'24, 11' : 0.37590863E-02, -'24, 18' : 0.14266170E-02, -'24, 24' : 0.17704568E+02, -'25, 6' : -0.42957618E-04, -'25, 9' : -0.29962823E-02, -'25, 12' : 0.37590863E-02, -'25, 19' : 0.14266170E-02, -'25, 25' : 0.17704568E+02, -'26, 2' : 0.17685653E-03, -'26, 3' : 0.43178148E-02, -'26, 4' : -0.42422075E-02, -'26, 7' : 0.68642040E-03, -'26, 10' : -0.81695285E-03, -'26, 13' : -0.11306295E-01, -'26, 14' : 0.67803267E-02, -'26, 15' : 0.67803267E-02, -'26, 16' : -0.38688426E-01, -'26, 26' : 0.17704568E+02, -'27, 5' : -0.44590885E-02, -'27, 8' : -0.79503222E-03, -'27, 11' : 0.34738040E-01, -'27, 18' : 0.77606301E-01, -'27, 24' : 0.50685037E+00, -'27, 27' : 0.12931826E+01, -'28, 6' : -0.44590885E-02, -'28, 9' : -0.79503222E-03, -'28, 12' : 0.34738040E-01, -'28, 19' : 0.77606301E-01, -'28, 25' : 0.50685037E+00, -'28, 28' : 0.12931826E+01, -'29, 1' : 0.35442944E-02, -'29, 2' : 0.29940163E-01, -'29, 3' : -0.29296676E-01, -'29, 4' : -0.39438718E-01, -'29, 7' : 0.23025788E-01, -'29, 10' : -0.12815971E+00, -'29, 13' : -0.82559174E-01, -'29, 14' : 0.37914320E-01, -'29, 15' : 0.37914320E-01, -'29, 16' : -0.28105182E+00, -'29, 26' : 0.50685037E+00, -'29, 29' : 0.12931826E+01, -'30, 5' : 0.43801287E-02, -'30, 8' : 0.51782002E-01, -'30, 11' : 0.85344222E-01, -'30, 18' : 0.13373845E+00, -'30, 24' : 0.59421902E-01, -'30, 27' : 0.34131320E+00, -'30, 30' : 0.35175000E+00, -'31, 6' : 0.43801287E-02, -'31, 9' : 0.51782002E-01, -'31, 12' : 0.85344222E-01, -'31, 19' : 0.13373845E+00, -'31, 25' : 0.59421902E-01, -'31, 28' : 0.34131320E+00, -'31, 31' : 0.35175000E+00, -'32, 1' : -0.33686592E-02, -'32, 2' : -0.28734511E-01, -'32, 3' : -0.11768812E+00, -'32, 4' : -0.96553996E-01, -'32, 7' : -0.32317480E-01, -'32, 10' : -0.19622490E+00, -'32, 13' : -0.11112557E+00, -'32, 14' : -0.48793645E-01, -'32, 15' : -0.48793645E-01, -'32, 16' : -0.17741342E+00, -'32, 26' : 0.59421902E-01, -'32, 29' : 0.34131320E+00, -'32, 32' : 0.35175000E+00, -'33, 1' : -0.24888283E-03, -'33, 2' : -0.54448239E-02, -'33, 3' : -0.33617860E-01, -'33, 4' : 0.83631118E-02, -'33, 7' : -0.72712740E-02, -'33, 10' : -0.31563604E-01, -'33, 13' : 0.78468580E-01, -'33, 14' : -0.89509793E-02, -'33, 15' : -0.30232838E-01, -'33, 16' : 0.12847239E-01, -'33, 20' : -0.10151573E+00, -'33, 21' : -0.34551235E+00, -'33, 22' : 0.36457368E+00, -'33, 23' : 0.19306598E+00, -'33, 33' : 0.10378333E+01, -'34, 1' : -0.24888283E-03, -'34, 2' : -0.54448239E-02, -'34, 3' : -0.33617860E-01, -'34, 4' : 0.83631118E-02, -'34, 7' : -0.72712740E-02, -'34, 10' : -0.31563604E-01, -'34, 13' : 0.78468580E-01, -'34, 14' : -0.30232838E-01, -'34, 15' : -0.89509793E-02, -'34, 16' : 0.12847239E-01, -'34, 20' : -0.10151573E+00, -'34, 21' : -0.34551235E+00, -'34, 22' : 0.36457368E+00, -'34, 23' : 0.19306598E+00, -'34, 33' : -0.79833333E-01, -'34, 34' : 0.10378333E+01, -'35, 1' : -0.81409590E-02, -'35, 2' : -0.51735494E-01, -'35, 3' : 0.71013748E-01, -'35, 4' : 0.41236343E-01, -'35, 7' : -0.20766789E-01, -'35, 10' : 0.21583345E+00, -'35, 13' : 0.10104163E+00, -'35, 14' : -0.46208692E-01, -'35, 15' : -0.46208692E-01, -'35, 16' : 0.30404112E+00, -'35, 20' : -0.10151573E+00, -'35, 21' : -0.34551235E+00, -'35, 22' : 0.36457368E+00, -'35, 23' : 0.19306598E+00, -'35, 33' : -0.79833333E-01, -'35, 34' : -0.79833333E-01, -'35, 35' : 0.10378333E+01, -'36, 17' : 0.31922788E-01, -'36, 36' : 0.16765000E+01, -'37, 5' : 0.11592456E-01, -'37, 8' : -0.52669993E-01, -'37, 11' : -0.47366166E-01, -'37, 18' : -0.25483391E+00, -'37, 37' : 0.16765000E+01, -'38, 6' : 0.11592456E-01, -'38, 9' : -0.52669993E-01, -'38, 12' : -0.47366166E-01, -'38, 19' : -0.25483391E+00, -'38, 38' : 0.16765000E+01, - }, -} diff --git a/src/MonoInts/tests/ao_mono.irp.f b/src/MonoInts/tests/ao_mono.irp.f deleted file mode 100644 index 4d585a4f..00000000 --- a/src/MonoInts/tests/ao_mono.irp.f +++ /dev/null @@ -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 - diff --git a/src/MonoInts/tests/ao_mono.ref b/src/MonoInts/tests/ao_mono.ref deleted file mode 100644 index 31d939c7..00000000 --- a/src/MonoInts/tests/ao_mono.ref +++ /dev/null @@ -1,50553 +0,0 @@ -data = { - 'AlCl.ezfio' : { - '1, 1' : 0.10000000E+01, -'2, 1' : 0.25361631E+00, -'2, 2' : 0.10000000E+01, -'3, 1' : -0.16585501E-01, -'3, 2' : 0.19729420E+00, -'3, 3' : 0.10000000E+01, -'4, 1' : 0.30628368E-01, -'4, 2' : 0.24054536E+00, -'4, 3' : 0.85580952E+00, -'4, 4' : 0.10000000E+01, -'5, 5' : 0.10000000E+01, -'6, 6' : 0.10000000E+01, -'7, 7' : 0.10000000E+01, -'8, 5' : 0.26300978E+00, -'8, 8' : 0.10000000E+01, -'9, 6' : 0.26300978E+00, -'9, 9' : 0.10000000E+01, -'10, 7' : 0.26300978E+00, -'10, 10' : 0.10000000E+01, -'11, 5' : 0.69338135E-01, -'11, 8' : 0.62285807E+00, -'11, 11' : 0.10000000E+01, -'12, 6' : 0.69338135E-01, -'12, 9' : 0.62285807E+00, -'12, 12' : 0.10000000E+01, -'13, 7' : 0.69338135E-01, -'13, 10' : 0.62285807E+00, -'13, 13' : 0.10000000E+01, -'14, 1' : 0.91082553E-03, -'14, 2' : 0.62373394E-01, -'14, 3' : 0.65138459E+00, -'14, 4' : 0.70020011E+00, -'14, 14' : 0.10000000E+01, -'15, 1' : 0.91082553E-03, -'15, 2' : 0.62373394E-01, -'15, 3' : 0.65138459E+00, -'15, 4' : 0.70020011E+00, -'15, 14' : 0.33333333E+00, -'15, 15' : 0.10000000E+01, -'16, 1' : 0.91082553E-03, -'16, 2' : 0.62373394E-01, -'16, 3' : 0.65138459E+00, -'16, 4' : 0.70020011E+00, -'16, 14' : 0.33333333E+00, -'16, 15' : 0.33333333E+00, -'16, 16' : 0.10000000E+01, -'17, 17' : 0.10000000E+01, -'18, 18' : 0.10000000E+01, -'19, 19' : 0.10000000E+01, -'20, 3' : 0.25948444E-02, -'20, 4' : 0.69012964E-02, -'20, 10' : 0.53649624E-02, -'20, 13' : 0.14160140E-01, -'20, 14' : 0.15971045E-04, -'20, 15' : 0.15971045E-04, -'20, 16' : 0.13957188E-01, -'20, 20' : 0.10000000E+01, -'21, 2' : 0.38609456E-06, -'21, 3' : 0.19961734E-01, -'21, 4' : 0.49290687E-01, -'21, 7' : 0.63538086E-05, -'21, 10' : 0.40700828E-01, -'21, 13' : 0.99348440E-01, -'21, 14' : 0.10119498E-02, -'21, 15' : 0.10119498E-02, -'21, 16' : 0.99142715E-01, -'21, 20' : 0.27630611E+00, -'21, 21' : 0.10000000E+01, -'22, 1' : 0.28635597E-04, -'22, 2' : 0.14142807E-02, -'22, 3' : 0.10838653E+00, -'22, 4' : 0.19859693E+00, -'22, 7' : 0.33187157E-02, -'22, 10' : 0.19547415E+00, -'22, 13' : 0.36118163E+00, -'22, 14' : 0.28247579E-01, -'22, 15' : 0.28247579E-01, -'22, 16' : 0.35808284E+00, -'22, 20' : -0.48374503E-01, -'22, 21' : 0.17857054E+00, -'22, 22' : 0.10000000E+01, -'23, 1' : 0.27322129E-02, -'23, 2' : 0.27159316E-01, -'23, 3' : 0.22917711E+00, -'23, 4' : 0.35594217E+00, -'23, 7' : 0.24954659E-01, -'23, 10' : 0.32561903E+00, -'23, 13' : 0.55565848E+00, -'23, 14' : 0.11360210E+00, -'23, 15' : 0.11360210E+00, -'23, 16' : 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-'30, 30' : 0.10000000E+01, -'31, 6' : 0.23085487E-01, -'31, 9' : 0.22611828E+00, -'31, 12' : 0.44751746E+00, -'31, 19' : 0.32160090E+00, -'31, 25' : 0.89282957E-01, -'31, 28' : 0.62478538E+00, -'31, 31' : 0.10000000E+01, -'32, 1' : -0.20079678E-01, -'32, 2' : -0.15221699E+00, -'32, 3' : -0.50102259E+00, -'32, 4' : -0.49703280E+00, -'32, 7' : -0.58533042E-01, -'32, 10' : -0.36330498E+00, -'32, 13' : -0.21014090E+00, -'32, 14' : -0.36290690E+00, -'32, 15' : -0.36290690E+00, -'32, 16' : -0.46172662E+00, -'32, 26' : 0.89282957E-01, -'32, 29' : 0.62478538E+00, -'32, 32' : 0.10000000E+01, -'33, 1' : 0.70721733E-05, -'33, 2' : 0.10428601E-02, -'33, 3' : 0.86259012E-01, -'33, 4' : 0.21322608E+00, -'33, 7' : 0.18015709E-02, -'33, 10' : 0.13628615E+00, -'33, 13' : 0.40447458E+00, -'33, 14' : 0.81313861E-01, -'33, 15' : 0.27104620E-01, -'33, 16' : 0.25149116E+00, -'33, 20' : 0.21881148E-02, -'33, 21' : 0.10115418E+00, -'33, 22' : 0.67592180E+00, -'33, 23' : 0.69643960E+00, -'33, 33' : 0.10000000E+01, -'34, 1' : 0.70721733E-05, -'34, 2' : 0.10428601E-02, -'34, 3' : 0.86259012E-01, -'34, 4' : 0.21322608E+00, -'34, 7' : 0.18015709E-02, -'34, 10' : 0.13628615E+00, -'34, 13' : 0.40447458E+00, -'34, 14' : 0.27104620E-01, -'34, 15' : 0.81313861E-01, -'34, 16' : 0.25149116E+00, -'34, 20' : 0.21881148E-02, -'34, 21' : 0.10115418E+00, -'34, 22' : 0.67592180E+00, -'34, 23' : 0.69643960E+00, -'34, 33' : 0.33333333E+00, -'34, 34' : 0.10000000E+01, -'35, 1' : 0.29884472E-02, -'35, 2' : 0.38467291E-01, -'35, 3' : 0.27288949E+00, -'35, 4' : 0.29995361E+00, -'35, 7' : 0.48334599E-01, -'35, 10' : 0.39383584E+00, -'35, 13' : 0.40568030E+00, -'35, 14' : 0.10106364E+00, -'35, 15' : 0.10106364E+00, -'35, 16' : 0.47663908E+00, -'35, 20' : 0.21881148E-02, -'35, 21' : 0.10115418E+00, -'35, 22' : 0.67592180E+00, -'35, 23' : 0.69643960E+00, -'35, 33' : 0.33333333E+00, -'35, 34' : 0.33333333E+00, -'35, 35' : 0.10000000E+01, -'36, 17' : 0.81313861E-01, -'36, 36' : 0.10000000E+01, -'37, 5' : -0.10034491E-01, -'37, 8' : -0.14730475E+00, -'37, 11' : -0.12823804E+00, -'37, 18' : -0.30515565E+00, -'37, 37' : 0.10000000E+01, -'38, 6' : -0.10034491E-01, -'38, 9' : -0.14730475E+00, -'38, 12' : -0.12823804E+00, -'38, 19' : -0.30515565E+00, -'38, 38' : 0.10000000E+01, - }, -} diff --git a/src/MonoInts/tests/ao_pot.irp.f b/src/MonoInts/tests/ao_pot.irp.f deleted file mode 100644 index 8ef58c09..00000000 --- a/src/MonoInts/tests/ao_pot.irp.f +++ /dev/null @@ -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 - diff --git a/src/MonoInts/tests/ao_pot.ref b/src/MonoInts/tests/ao_pot.ref deleted file mode 100644 index 1e5baca3..00000000 --- a/src/MonoInts/tests/ao_pot.ref +++ /dev/null @@ -1,64454 +0,0 @@ -data = { - 'AlCl.ezfio' : { - '1, 1' : -0.16768989E+03, -'2, 1' : -0.16772904E+02, -'2, 2' : -0.30434003E+02, -'3, 1' : 0.18005740E+01, -'3, 2' : -0.27881957E+01, -'3, 3' : -0.10921289E+02, -'4, 1' : -0.25382054E+01, -'4, 2' : -0.54741995E+01, -'4, 3' : -0.87651494E+01, -'4, 4' : -0.92665408E+01, -'5, 5' : -0.32937744E+02, -'6, 6' : -0.32937744E+02, -'7, 1' : -0.46158221E-01, -'7, 2' : -0.34631290E+00, -'7, 3' : -0.17731970E+00, -'7, 4' : -0.15020417E+00, -'7, 7' : -0.33003039E+02, -'8, 5' : -0.46761639E+01, -'8, 8' : -0.10295511E+02, -'9, 6' : -0.46761639E+01, -'9, 9' : -0.10295511E+02, -'10, 1' : -0.17149553E-02, -'10, 2' : -0.14235275E+00, -'10, 3' : -0.12793376E+01, -'10, 4' : -0.12685277E+01, -'10, 7' : -0.47361988E+01, -'10, 10' : -0.11139884E+02, -'11, 5' : -0.11931615E+01, -'11, 8' : -0.54836585E+01, -'11, 11' : -0.65782192E+01, -'12, 6' : -0.11931615E+01, -'12, 9' : -0.54836585E+01, -'12, 12' : -0.65782192E+01, -'13, 1' : -0.45297442E-03, -'13, 2' : -0.37320529E-01, -'13, 3' : -0.90583513E+00, -'13, 4' : -0.15021368E+01, -'13, 7' : -0.12116908E+01, -'13, 10' : -0.62396187E+01, -'13, 13' : -0.79809186E+01, -'14, 1' : -0.36473789E-01, -'14, 2' : -0.10305695E+01, -'14, 3' : -0.61554356E+01, -'14, 4' : -0.60115972E+01, -'14, 7' : -0.34661673E-01, -'14, 10' : -0.48595105E+00, -'14, 13' : -0.44835179E+00, -'14, 14' : -0.83771046E+01, -'15, 1' : -0.36473789E-01, -'15, 2' : -0.10305695E+01, -'15, 3' : -0.61554356E+01, -'15, 4' : -0.60115972E+01, -'15, 7' : -0.34661673E-01, -'15, 10' : -0.48595105E+00, -'15, 13' : -0.44835179E+00, -'15, 14' : -0.27923682E+01, -'15, 15' : -0.83771046E+01, -'16, 1' : -0.36515349E-01, -'16, 2' : -0.10458088E+01, -'16, 3' : -0.68138712E+01, -'16, 4' : -0.68979634E+01, -'16, 7' : -0.11645301E+00, -'16, 10' : -0.21077705E+01, -'16, 13' : -0.22056845E+01, -'16, 14' : -0.29913972E+01, -'16, 15' : -0.29913972E+01, -'16, 16' : -0.10307816E+02, -'17, 17' : -0.83771046E+01, -'18, 5' : -0.60035779E-01, -'18, 8' : -0.84169191E+00, -'18, 11' : -0.77656808E+00, -'18, 18' : -0.89741916E+01, -'19, 6' : -0.60035779E-01, -'19, 9' : -0.84169191E+00, -'19, 12' : -0.77656808E+00, -'19, 19' : -0.89741916E+01, -'20, 2' : -0.60689156E-07, -'20, 3' : -0.35477368E+00, -'20, 4' : -0.94889871E+00, -'20, 7' : -0.60402533E-05, -'20, 10' : -0.73413166E+00, -'20, 13' : -0.19494271E+01, -'20, 14' : -0.99536428E-03, -'20, 15' : -0.99536428E-03, -'20, 16' : -0.19194653E+01, -'20, 20' : -0.28418705E+03, -'21, 2' : -0.71437378E-05, -'21, 3' : -0.73092846E+00, -'21, 4' : -0.18468509E+01, -'21, 7' : -0.14109895E-03, -'21, 10' : -0.14982601E+01, -'21, 13' : -0.37430131E+01, -'21, 14' : -0.25578212E-01, -'21, 15' : -0.25578212E-01, -'21, 16' : -0.37297822E+01, -'21, 20' : -0.30607951E+02, -'21, 21' : -0.51210220E+02, -'22, 1' : -0.20523541E-02, -'22, 2' : -0.23739521E-01, -'22, 3' : -0.16524260E+01, -'22, 4' : -0.30233905E+01, -'22, 7' : -0.50894757E-01, -'22, 10' : -0.30336858E+01, -'22, 13' : -0.55065768E+01, -'22, 14' : -0.36927765E+00, -'22, 15' : -0.36927765E+00, -'22, 16' : -0.56754817E+01, -'22, 20' : 0.75923203E+01, -'22, 21' : -0.16954677E+01, -'22, 22' : -0.17962529E+02, -'23, 1' : -0.22331399E+00, -'23, 2' : -0.59043325E+00, -'23, 3' : -0.30312126E+01, -'23, 4' : -0.46428301E+01, -'23, 7' : -0.45114680E+00, -'23, 10' : -0.45392920E+01, -'23, 13' : -0.73134211E+01, -'23, 14' : -0.12104408E+01, -'23, 15' : -0.12104408E+01, -'23, 16' : -0.71300679E+01, -'23, 20' : -0.64018287E+01, -'23, 21' : -0.11812754E+02, -'23, 22' : -0.13426170E+02, -'23, 23' : -0.15107826E+02, -'24, 5' : -0.25823495E-04, -'24, 8' : -0.11816003E+00, -'24, 11' : -0.29110812E+00, -'24, 18' : -0.49942637E+00, -'24, 24' : -0.57624712E+02, -'25, 6' : -0.25823495E-04, -'25, 9' : -0.11816003E+00, -'25, 12' : -0.29110812E+00, -'25, 19' : -0.49942637E+00, -'25, 25' : -0.57624712E+02, -'26, 1' : 0.23521895E-08, -'26, 2' : 0.60314224E-04, -'26, 3' : 0.33329712E+00, -'26, 4' : 0.32628796E+00, -'26, 7' : 0.54143415E-03, -'26, 10' : 0.68752897E+00, -'26, 13' : 0.32017077E+00, -'26, 14' : 0.15106246E-01, -'26, 15' : 0.15106246E-01, -'26, 16' : 0.12218878E+01, -'26, 20' : 0.29569742E-01, -'26, 21' : 0.18389562E+00, -'26, 22' : 0.94474175E-01, -'26, 23' : 0.95481523E-01, -'26, 26' : -0.57647644E+02, -'27, 5' : -0.11794481E-01, -'27, 8' : -0.73983860E+00, -'27, 11' : -0.13955334E+01, -'27, 18' : -0.23456606E+01, -'27, 24' : -0.10386306E+02, -'27, 27' : -0.17385474E+02, -'28, 6' : -0.11794481E-01, -'28, 9' : -0.73983860E+00, -'28, 12' : -0.13955334E+01, -'28, 19' : -0.23456606E+01, -'28, 25' : -0.10386306E+02, -'28, 28' : -0.17385474E+02, -'29, 1' : 0.91606005E-02, -'29, 2' : 0.77110768E-01, -'29, 3' : 0.19565232E+01, -'29, 4' : 0.17034298E+01, -'29, 7' : 0.14222489E+00, -'29, 10' : 0.34243762E+01, -'29, 13' : 0.14923688E+01, -'29, 14' : 0.41722653E+00, -'29, 15' : 0.41722653E+00, -'29, 16' : 0.47276597E+01, -'29, 20' : 0.19298042E-02, -'29, 21' : 0.99973079E-01, -'29, 22' : 0.58319056E+00, -'29, 23' : 0.60981041E+00, -'29, 26' : -0.10411796E+02, -'29, 29' : -0.17619219E+02, -'30, 5' : -0.30426749E+00, -'30, 8' : -0.21750959E+01, -'30, 11' : -0.32160691E+01, -'30, 18' : -0.39682302E+01, -'30, 24' : -0.25539094E+01, -'30, 27' : -0.87282371E+01, -'30, 30' : -0.10156147E+02, -'31, 6' : -0.30426749E+00, -'31, 9' : -0.21750959E+01, -'31, 12' : -0.32160691E+01, -'31, 19' : -0.39682302E+01, -'31, 25' : -0.25539094E+01, -'31, 28' : -0.87282371E+01, -'31, 31' : -0.10156147E+02, -'32, 1' : 0.10924858E+01, -'32, 2' : 0.25159064E+01, -'32, 3' : 0.51558366E+01, -'32, 4' : 0.44650685E+01, -'32, 7' : 0.12906837E+01, -'32, 10' : 0.55377949E+01, -'32, 13' : 0.23469609E+01, -'32, 14' : 0.25736564E+01, -'32, 15' : 0.25736564E+01, -'32, 16' : 0.57914598E+01, -'32, 20' : 0.47028147E-03, -'32, 21' : 0.25973149E-01, -'32, 22' : 0.40831777E+00, -'32, 23' : 0.86072483E+00, -'32, 26' : -0.25626914E+01, -'32, 29' : -0.89686945E+01, -'32, 32' : -0.10979694E+02, -'33, 1' : -0.17365128E-04, -'33, 2' : -0.37799820E-02, -'33, 3' : -0.10853125E+01, -'33, 4' : -0.24038091E+01, -'33, 7' : 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-0.12900349E+02, -'4, 1' : -0.34221022E+01, -'4, 2' : -0.70760436E+01, -'4, 3' : -0.10221991E+02, -'4, 4' : -0.11022169E+02, -'5, 5' : -0.38903416E+02, -'6, 6' : -0.38903416E+02, -'7, 1' : -0.51699274E-01, -'7, 2' : -0.36326106E+00, -'7, 3' : -0.18241180E+00, -'7, 4' : -0.16545144E+00, -'7, 7' : -0.38970349E+02, -'8, 5' : -0.62349972E+01, -'8, 8' : -0.12390791E+02, -'9, 6' : -0.62349972E+01, -'9, 9' : -0.12390791E+02, -'10, 1' : -0.24934054E-02, -'10, 2' : -0.17018521E+00, -'10, 3' : -0.12625901E+01, -'10, 4' : -0.12552454E+01, -'10, 7' : -0.63001853E+01, -'10, 10' : -0.13163934E+02, -'11, 5' : -0.16450415E+01, -'11, 8' : -0.66836981E+01, -'11, 11' : -0.78856649E+01, -'12, 6' : -0.16450415E+01, -'12, 9' : -0.66836981E+01, -'12, 12' : -0.78856649E+01, -'13, 1' : -0.66360670E-03, -'13, 2' : -0.46974639E-01, -'13, 3' : -0.93155375E+00, -'13, 4' : -0.15862858E+01, -'13, 7' : -0.16664090E+01, -'13, 10' : -0.74165010E+01, -'13, 13' : -0.94010788E+01, -'14, 1' : -0.62123831E-01, -'14, 2' : -0.15194889E+01, -'14, 3' : -0.74704599E+01, -'14, 4' : -0.71887585E+01, -'14, 7' : -0.41599113E-01, -'14, 10' : -0.49337399E+00, -'14, 13' : -0.46655183E+00, -'14, 14' : -0.10064760E+02, -'15, 1' : -0.62123831E-01, -'15, 2' : -0.15194889E+01, -'15, 3' : -0.74704599E+01, -'15, 4' : -0.71887585E+01, -'15, 7' : -0.41599113E-01, -'15, 10' : -0.49337399E+00, -'15, 13' : -0.46655183E+00, -'15, 14' : -0.33549200E+01, -'15, 15' : -0.10064760E+02, -'16, 1' : -0.62192859E-01, -'16, 2' : -0.15387210E+01, -'16, 3' : -0.80898078E+01, -'16, 4' : -0.80298618E+01, -'16, 7' : -0.13868585E+00, -'16, 10' : -0.20468045E+01, -'16, 13' : -0.22137454E+01, -'16, 14' : -0.35484499E+01, -'16, 15' : -0.35484499E+01, -'16, 16' : -0.11841752E+02, -'17, 17' : -0.10064760E+02, -'18, 5' : -0.72051777E-01, -'18, 8' : -0.85454881E+00, -'18, 11' : -0.80809148E+00, -'18, 18' : -0.10645350E+02, -'19, 6' : -0.72051777E-01, -'19, 9' : -0.85454881E+00, -'19, 12' : -0.80809148E+00, -'19, 19' : -0.10645350E+02, -'20, 2' : -0.72604266E-07, -'20, 3' : -0.29446756E+00, -'20, 4' : -0.10273454E+01, -'20, 7' : -0.47439042E-05, -'20, 10' : -0.60221146E+00, -'20, 13' : -0.22965240E+01, -'20, 14' : -0.12459980E-02, -'20, 15' : -0.12459980E-02, -'20, 16' : -0.16820993E+01, -'20, 20' : -0.25247314E+03, -'21, 2' : -0.36220952E-04, -'21, 3' : -0.66862669E+00, -'21, 4' : -0.20708261E+01, -'21, 7' : -0.34893312E-03, -'21, 10' : -0.13491302E+01, -'21, 13' : -0.45202233E+01, -'21, 14' : -0.36647183E-01, -'21, 15' : -0.36647183E-01, -'21, 16' : -0.34731575E+01, -'21, 20' : -0.26880625E+02, -'21, 21' : -0.45807876E+02, -'22, 1' : -0.38832882E-01, -'22, 2' : -0.15804832E+00, -'22, 3' : -0.21087492E+01, -'22, 4' : -0.37350249E+01, -'22, 7' : -0.20068391E+00, -'22, 10' : -0.35228834E+01, -'22, 13' : -0.67216331E+01, -'22, 14' : -0.68462706E+00, -'22, 15' : -0.68462706E+00, -'22, 16' : -0.59484936E+01, -'22, 20' : 0.56423488E+01, -'22, 21' : -0.25371642E+01, -'22, 22' : -0.16341108E+02, -'23, 1' : -0.60567932E+00, -'23, 2' : -0.13753730E+01, -'23, 3' : -0.38122683E+01, -'23, 4' : -0.56849342E+01, -'23, 7' : -0.68088267E+00, -'23, 10' : -0.46136455E+01, -'23, 13' : -0.80916017E+01, -'23, 14' : -0.20411433E+01, -'23, 15' : -0.20411433E+01, -'23, 16' : -0.67974375E+01, -'23, 20' : -0.53511530E+01, -'23, 21' : -0.10226073E+02, -'23, 22' : -0.12572169E+02, -'23, 23' : -0.13899465E+02, -'24, 5' : -0.67798464E-04, -'24, 8' : -0.12836837E+00, -'24, 11' : -0.42143749E+00, -'24, 18' : -0.55760835E+00, -'24, 24' : -0.51223308E+02, -'25, 6' : -0.67798464E-04, -'25, 9' : -0.12836837E+00, -'25, 12' : -0.42143749E+00, -'25, 19' : -0.55760835E+00, -'25, 25' : -0.51223308E+02, -'26, 1' : 0.85795230E-07, -'26, 2' : 0.23854146E-03, -'26, 3' : 0.41636388E+00, -'26, 4' : 0.50458419E+00, -'26, 7' : 0.13210835E-02, -'26, 10' : 0.84096691E+00, -'26, 13' : 0.61996961E+00, -'26, 14' : 0.28159727E-01, -'26, 15' : 0.28159727E-01, -'26, 16' : 0.16593817E+01, -'26, 20' : 0.41336433E-01, -'26, 21' : 0.26527483E+00, -'26, 22' : 0.13521785E+00, -'26, 23' : 0.13093403E+00, -'26, 26' : -0.51263164E+02, -'27, 5' : -0.45350270E-01, -'27, 8' : -0.98614770E+00, -'27, 11' : -0.20335726E+01, -'27, 18' : -0.27850992E+01, -'27, 24' : -0.91905693E+01, -'27, 27' : -0.15983059E+02, -'28, 6' : -0.45350270E-01, -'28, 9' : -0.98614770E+00, -'28, 12' : -0.20335726E+01, -'28, 19' : -0.27850992E+01, -'28, 25' : -0.91905693E+01, -'28, 28' : -0.15983059E+02, -'29, 1' : 0.92829099E-01, -'29, 2' : 0.35880737E+00, -'29, 3' : 0.28389863E+01, -'29, 4' : 0.27287477E+01, -'29, 7' : 0.43611523E+00, -'29, 10' : 0.45279031E+01, -'29, 13' : 0.26916151E+01, -'29, 14' : 0.86441043E+00, -'29, 15' : 0.86441043E+00, -'29, 16' : 0.61696176E+01, -'29, 20' : 0.26067355E-02, -'29, 21' : 0.14191385E+00, -'29, 22' : 0.85806268E+00, -'29, 23' : 0.87247865E+00, -'29, 26' : -0.92329848E+01, -'29, 29' : -0.16392475E+02, -'30, 5' : -0.47059334E+00, -'30, 8' : -0.26062980E+01, -'30, 11' : -0.41904452E+01, -'30, 18' : -0.36987196E+01, -'30, 24' : -0.23340523E+01, -'30, 27' : -0.82588255E+01, -'30, 30' : -0.96899933E+01, -'31, 6' : -0.47059334E+00, -'31, 9' : -0.26062980E+01, -'31, 12' : -0.41904452E+01, -'31, 19' : -0.36987196E+01, -'31, 25' : -0.23340523E+01, -'31, 28' : -0.82588255E+01, -'31, 31' : -0.96899933E+01, -'32, 1' : 0.19172886E+01, -'32, 2' : 0.40661850E+01, -'32, 3' : 0.65761279E+01, -'32, 4' : 0.63611048E+01, -'32, 7' : 0.13269022E+01, -'32, 10' : 0.52352594E+01, -'32, 13' : 0.30223196E+01, -'32, 14' : 0.40709470E+01, -'32, 15' : 0.40709470E+01, -'32, 16' : 0.62836055E+01, -'32, 20' : 0.65291940E-03, -'32, 21' : 0.38366323E-01, -'32, 22' : 0.62890473E+00, -'32, 23' : 0.12369392E+01, -'32, 26' : -0.23483825E+01, -'32, 29' : -0.86721004E+01, -'32, 32' : -0.10915303E+02, -'33, 1' : -0.29259186E-03, -'33, 2' : -0.18214706E-01, -'33, 3' : -0.11607395E+01, -'33, 4' : -0.27417560E+01, -'33, 7' : -0.28568806E-01, -'33, 10' : -0.18792444E+01, -'33, 13' : -0.51901449E+01, -'33, 14' : -0.96180167E+00, -'33, 15' : -0.32060056E+00, -'33, 16' : -0.35177230E+01, -'33, 20' : -0.12808077E+00, -'33, 21' : -0.25323194E+01, -'33, 22' : -0.97054852E+01, -'33, 23' : -0.91757586E+01, -'33, 26' : 0.37677007E-01, -'33, 29' : 0.36799399E+00, -'33, 32' : 0.35058128E+00, -'33, 33' : -0.12945847E+02, -'34, 1' : -0.29259186E-03, -'34, 2' : -0.18214706E-01, -'34, 3' : -0.11607395E+01, -'34, 4' : -0.27417560E+01, -'34, 7' : -0.28568806E-01, -'34, 10' : -0.18792444E+01, -'34, 13' : -0.51901449E+01, -'34, 14' : -0.32060056E+00, -'34, 15' : -0.96180167E+00, -'34, 16' : -0.35177230E+01, -'34, 20' : -0.12808077E+00, -'34, 21' : -0.25323194E+01, -'34, 22' : -0.97054852E+01, -'34, 23' : -0.91757586E+01, -'34, 26' : 0.37677007E-01, -'34, 29' : 0.36799399E+00, -'34, 32' : 0.35058128E+00, -'34, 33' : -0.43152823E+01, -'34, 34' : -0.12945847E+02, -'35, 1' : -0.27327749E+00, -'35, 2' : -0.91494480E+00, -'35, 3' : -0.40441242E+01, -'35, 4' : -0.43669118E+01, -'35, 7' : -0.99360328E+00, -'35, 10' : -0.59573978E+01, -'35, 13' : -0.57507128E+01, -'35, 14' : -0.13183541E+01, -'35, 15' : -0.13183541E+01, -'35, 16' : -0.72378711E+01, -'35, 20' : -0.12815257E+00, -'35, 21' : -0.25467011E+01, -'35, 22' : -0.10034005E+02, -'35, 23' : -0.96323068E+01, -'35, 26' : 0.12132588E+00, -'35, 29' : 0.13394671E+01, -'35, 32' : 0.14241876E+01, -'35, 33' : -0.44329875E+01, -'35, 34' : -0.44329875E+01, -'35, 35' : -0.13847277E+02, -'36, 17' : -0.96180167E+00, -'36, 36' : -0.12945847E+02, -'37, 5' : 0.18984863E+00, -'37, 8' : 0.19447264E+01, -'37, 11' : 0.16379170E+01, -'37, 18' : 0.40211236E+01, -'37, 24' : 0.65258491E-01, -'37, 27' : 0.63738429E+00, -'37, 30' : 0.60722459E+00, -'37, 37' : -0.13298962E+02, -'38, 6' : 0.18984863E+00, -'38, 9' : 0.19447264E+01, -'38, 12' : 0.16379170E+01, -'38, 19' : 0.40211236E+01, -'38, 25' : 0.65258491E-01, -'38, 28' : 0.63738429E+00, -'38, 31' : 0.60722459E+00, -'38, 38' : -0.13298962E+02, - }, -} diff --git a/src/MonoInts/tests/mo_kin.irp.f b/src/MonoInts/tests/mo_kin.irp.f deleted file mode 100644 index ed732811..00000000 --- a/src/MonoInts/tests/mo_kin.irp.f +++ /dev/null @@ -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 - diff --git a/src/MonoInts/tests/mo_kin.ref b/src/MonoInts/tests/mo_kin.ref deleted file mode 100644 index 5dbf88d8..00000000 --- a/src/MonoInts/tests/mo_kin.ref +++ /dev/null @@ -1,50366 +0,0 @@ -data = { - 'AlCl.ezfio' : { - '1, 1' : 0.13714227E+03, -'2, 1' : 0.24073694E-04, -'2, 2' : 0.79264360E+02, -'3, 1' : -0.46060765E+02, -'3, 2' : 0.49157424E-03, -'3, 3' : 0.21741160E+02, -'4, 1' : 0.10447545E+00, -'4, 2' : 0.58065513E-03, -'4, 3' : -0.10283447E-01, -'4, 4' : 0.20638201E+02, -'5, 5' : 0.20644201E+02, -'6, 6' : 0.20644201E+02, -'7, 1' : 0.75916383E-02, -'7, 2' : -0.24763259E+02, -'7, 3' : -0.44284043E-02, -'7, 4' : -0.52249375E-02, -'7, 7' 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0.35298743E+00, -'25, 17' : 0.38728358E-02, -'25, 20' : 0.39321876E+00, -'25, 21' : 0.12528953E-01, -'25, 25' : 0.13706358E+01, -'26, 5' : 0.37398998E-02, -'26, 6' : 0.56054320E+00, -'26, 8' : -0.52181277E-03, -'26, 9' : -0.18458847E+01, -'26, 14' : 0.23257762E-01, -'26, 15' : 0.35179725E+00, -'26, 16' : -0.38728358E-02, -'26, 17' : 0.35298743E+00, -'26, 20' : 0.12528953E-01, -'26, 21' : -0.39321876E+00, -'26, 26' : 0.13706358E+01, -'27, 1' : 0.30618880E+01, -'27, 2' : -0.69259590E+00, -'27, 3' : 0.15783006E+01, -'27, 4' : 0.27485480E+01, -'27, 7' : -0.34330022E+00, -'27, 10' : 0.44858639E+00, -'27, 11' : -0.47805360E+00, -'27, 12' : 0.78510112E+00, -'27, 13' : 0.72541204E+00, -'27, 18' : 0.28216783E+00, -'27, 19' : 0.19061151E+00, -'27, 22' : 0.16083780E+00, -'27, 27' : 0.16577661E+01, -'28, 5' : -0.50221015E+01, -'28, 6' : -0.20028301E+00, -'28, 8' : 0.42555452E+00, -'28, 9' : -0.19936351E-01, -'28, 14' : -0.15349575E+01, -'28, 15' : 0.29911177E-01, -'28, 16' : 0.90927661E+00, -'28, 17' : 0.52343087E-01, -'28, 20' : 0.16881550E+00, -'28, 21' : -0.24782616E-02, -'28, 25' : -0.16472544E+00, -'28, 26' : -0.76703792E-02, -'28, 28' : 0.30114277E+01, -'29, 5' : -0.20028301E+00, -'29, 6' : 0.50221015E+01, -'29, 8' : 0.19936351E-01, -'29, 9' : 0.42555452E+00, -'29, 14' : 0.29911177E-01, -'29, 15' : 0.15349575E+01, -'29, 16' : 0.52343087E-01, -'29, 17' : -0.90927661E+00, -'29, 20' : 0.24782616E-02, -'29, 21' : 0.16881550E+00, -'29, 25' : -0.76703792E-02, -'29, 26' : 0.16472544E+00, -'29, 29' : 0.30114277E+01, -'30, 1' : -0.54253498E+01, -'30, 2' : -0.11847113E+01, -'30, 3' : -0.26407979E+01, -'30, 4' : -0.55244595E+00, -'30, 7' : -0.55915767E+00, -'30, 10' : 0.50867664E+00, -'30, 11' : 0.88160328E+00, -'30, 12' : -0.73904409E+00, -'30, 13' : -0.20312918E+00, -'30, 18' : 0.45318031E+00, -'30, 19' : -0.39703275E-01, -'30, 22' : 0.20272212E+00, -'30, 27' : -0.26255122E+00, -'30, 30' : 0.16670137E+01, -'31, 23' : -0.79349812E-01, -'31, 24' : 0.52284950E-02, -'31, 31' : 0.16830631E+01, -'32, 23' : -0.52284950E-02, -'32, 24' : -0.79349812E-01, -'32, 32' : 0.16830631E+01, -'33, 1' : -0.38887752E+01, -'33, 2' : -0.23679297E+01, -'33, 3' : -0.19315291E+01, -'33, 4' : 0.42126572E+01, -'33, 7' : -0.11826097E+01, -'33, 10' : 0.63179047E+00, -'33, 11' : 0.72348900E+00, -'33, 12' : 0.15110665E+00, -'33, 13' : 0.94415365E+00, -'33, 18' : 0.84748571E+00, -'33, 19' : 0.46400194E+00, -'33, 22' : 0.59706008E+00, -'33, 27' : 0.68681093E+00, -'33, 30' : 0.14358473E+00, -'33, 33' : 0.31733034E+01, -'34, 5' : 0.60613227E+00, -'34, 6' : -0.57490855E-01, -'34, 8' : 0.57479703E+00, -'34, 9' : 0.50487948E-01, -'34, 14' : 0.21590815E+00, -'34, 15' : -0.33495141E-01, -'34, 16' : -0.38477856E-01, -'34, 17' : 0.29656767E-02, -'34, 20' : 0.58674091E-01, -'34, 21' : 0.70597486E-02, -'34, 25' : 0.27234306E+00, -'34, 26' : -0.23999145E-01, -'34, 28' : -0.11038157E+00, -'34, 29' : -0.14928068E-01, -'34, 34' : 0.19083345E+01, -'35, 5' : -0.57490855E-01, -'35, 6' : -0.60613227E+00, -'35, 8' : -0.50487948E-01, -'35, 9' : 0.57479703E+00, -'35, 14' : -0.33495141E-01, -'35, 15' : -0.21590815E+00, -'35, 16' : 0.29656767E-02, -'35, 17' : 0.38477856E-01, -'35, 20' : -0.70597486E-02, -'35, 21' : 0.58674091E-01, -'35, 25' : -0.23999145E-01, -'35, 26' : -0.27234306E+00, -'35, 28' : 0.14928068E-01, -'35, 29' : -0.11038157E+00, -'35, 35' : 0.19083345E+01, -'36, 1' : 0.18675802E+01, -'36, 2' : -0.10022468E+02, -'36, 3' : 0.85172456E+00, -'36, 4' : 0.26156384E+00, -'36, 7' : -0.48425242E+01, -'36, 10' : 0.10574368E+01, -'36, 11' : -0.95543852E+00, -'36, 12' : -0.10300473E+01, -'36, 13' : 0.51051957E+00, -'36, 18' : 0.36478745E+00, -'36, 19' : 0.82877179E+00, -'36, 22' : 0.21478271E+00, -'36, 27' : 0.38520177E+00, -'36, 30' : 0.28398926E+00, -'36, 33' : 0.50109866E+00, -'36, 36' : 0.40478239E+01, -'37, 1' : -0.64522055E-01, -'37, 2' : -0.64809283E+01, -'37, 3' : 0.53555337E-01, -'37, 4' : -0.18369470E+01, -'37, 7' : -0.31024808E+01, -'37, 10' : -0.21493804E+01, -'37, 11' : -0.33276238E+00, -'37, 12' : -0.11399076E+01, -'37, 13' : 0.41812182E+00, -'37, 18' : -0.89777242E-01, -'37, 19' : 0.54638861E+00, -'37, 22' : -0.58208309E+00, -'37, 27' : -0.43895615E+00, -'37, 30' : -0.52761730E-01, -'37, 33' : -0.46724688E+00, -'37, 36' : 0.76215117E+00, -'37, 37' : 0.35852498E+01, -'38, 1' : -0.18574352E+02, -'38, 2' : -0.67546434E-01, -'38, 3' : -0.91815495E+01, -'38, 4' : -0.55708723E+00, -'38, 7' : -0.37332733E-01, -'38, 10' : -0.26094966E+00, -'38, 11' : 0.28729970E+01, -'38, 12' : -0.15109386E+01, -'38, 13' : -0.26293820E+00, -'38, 18' : 0.10644875E+01, -'38, 19' : -0.14234491E+00, -'38, 22' : 0.41428428E+00, -'38, 27' : -0.10805252E+01, -'38, 30' : 0.15261708E+01, -'38, 33' : 0.91061348E+00, -'38, 36' : -0.50388144E+00, -'38, 37' : 0.10173873E+00, -'38, 38' : 0.83848571E+01, - }, -} diff --git a/src/MonoInts/tests/mo_mono.irp.f b/src/MonoInts/tests/mo_mono.irp.f deleted file mode 100644 index 8bb2acb2..00000000 --- a/src/MonoInts/tests/mo_mono.irp.f +++ /dev/null @@ -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 - diff --git a/src/MonoInts/tests/mo_mono.ref b/src/MonoInts/tests/mo_mono.ref deleted file mode 100644 index f0c1a0bd..00000000 --- a/src/MonoInts/tests/mo_mono.ref +++ /dev/null @@ -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, - }, -} diff --git a/src/MonoInts/tests/mo_pot.irp.f b/src/MonoInts/tests/mo_pot.irp.f deleted file mode 100644 index 625ababc..00000000 --- a/src/MonoInts/tests/mo_pot.irp.f +++ /dev/null @@ -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 - diff --git a/src/MonoInts/tests/mo_pot.ref b/src/MonoInts/tests/mo_pot.ref deleted file mode 100644 index c1c6d0c1..00000000 --- a/src/MonoInts/tests/mo_pot.ref +++ /dev/null @@ -1,50617 +0,0 @@ -data = { - 'AlCl.ezfio' : { - '1, 1' : -0.28468621E+03, -'2, 1' : -0.23620741E-04, -'2, 2' : -0.16780002E+03, -'3, 1' : 0.48246102E+02, -'3, 2' : -0.52348791E-03, -'3, 3' : -0.59442047E+02, -'4, 1' : -0.13579447E+00, -'4, 2' : -0.62876003E-03, -'4, 3' : -0.17004759E+00, -'4, 4' : -0.57615000E+02, -'5, 5' : -0.57601304E+02, -'6, 6' : -0.57601304E+02, -'7, 1' : -0.79313365E-02, -'7, 2' : 0.26199300E+02, -'7, 3' : 0.60998506E-02, -'7, 4' : 0.78596118E-02, -'7, 7' : -0.34641271E+02, -'8, 5' : -0.34606448E-02, -'8, 6' : -0.79850263E-03, -'8, 8' : -0.32782388E+02, -'9, 5' : 0.79850263E-03, -'9, 6' : -0.34606448E-02, -'9, 9' : -0.32782388E+02, -'10, 1' : -0.35401632E-01, -'10, 2' : -0.27345795E+00, -'10, 3' : 0.25822619E-01, -'10, 4' : 0.30802368E-01, -'10, 7' : -0.31786295E+00, -'10, 10' : -0.32849443E+02, -'11, 1' : 0.13633185E+02, -'11, 2' : 0.90305195E+00, -'11, 3' : -0.91901081E+01, -'11, 4' : -0.49608540E+00, -'11, 7' : -0.62716652E+00, -'11, 10' : -0.60053444E+00, -'11, 11' : -0.17731042E+02, -'12, 1' : 0.27315873E+01, -'12, 2' : -0.33603521E+01, -'12, 3' : -0.18370666E+01, -'12, 4' : 0.60638107E+01, -'12, 7' : 0.23030374E+01, -'12, 10' : 0.88491394E+00, -'12, 11' : -0.14626422E+00, -'12, 12' : -0.14809074E+02, -'13, 5' : 0.83316124E+00, -'13, 6' : -0.69657083E+01, -'13, 8' : 0.61940401E-01, -'13, 9' : 0.57275578E+00, -'13, 13' : -0.14886426E+02, -'14, 5' : 0.69657083E+01, -'14, 6' : 0.83316124E+00, -'14, 8' : -0.57275578E+00, -'14, 9' : 0.61940401E-01, -'14, 14' : -0.14886426E+02, -'15, 1' : 0.87148648E+00, -'15, 2' : -0.46485781E+01, -'15, 3' : -0.57067363E+00, -'15, 4' : -0.31515959E+01, -'15, 7' : 0.31852325E+01, -'15, 10' : -0.16511484E+01, -'15, 11' : -0.87246411E+00, -'15, 12' : 0.18243161E+01, -'15, 15' : -0.10510173E+02, -'16, 5' : 0.16628763E+01, -'16, 6' : 0.29678693E+00, -'16, 8' : 0.22913816E+01, -'16, 9' : -0.11501136E+00, -'16, 13' : 0.78422443E-01, -'16, 14' : -0.13605881E+01, -'16, 16' : -0.78609964E+01, -'17, 5' : 0.29678693E+00, -'17, 6' : -0.16628763E+01, -'17, 8' : -0.11501136E+00, -'17, 9' : -0.22913816E+01, -'17, 13' : -0.13605881E+01, -'17, 14' : -0.78422443E-01, -'17, 17' : -0.78609964E+01, -'18, 1' : 0.36530987E+01, -'18, 2' : -0.13591648E+01, -'18, 3' : -0.24240811E+01, -'18, 4' : -0.16195423E+01, -'18, 7' : 0.92285125E+00, -'18, 10' : 0.11685487E+01, -'18, 11' : -0.20289101E+01, -'18, 12' : 0.15932410E+00, -'18, 15' : -0.15581221E+01, -'18, 18' : -0.76891804E+01, -'19, 1' : 0.57626083E+00, -'19, 2' : 0.30195191E+01, -'19, 3' : -0.38267919E+00, -'19, 4' : 0.10020749E+01, -'19, 7' : -0.20244007E+01, -'19, 10' : 0.23510136E+00, -'19, 11' : -0.53127598E+00, -'19, 12' : 0.40561309E+00, -'19, 15' : 0.21987440E+01, -'19, 18' : 0.13226373E+00, -'19, 19' : -0.71201318E+01, -'20, 5' : -0.22282835E+00, -'20, 6' : 0.36923244E+00, -'20, 8' : -0.12849088E+01, -'20, 9' : 0.39270824E+01, -'20, 13' : -0.34969198E+00, -'20, 14' : -0.15781781E+00, -'20, 16' : 0.10177083E+01, -'20, 17' : 0.26524517E+01, -'20, 20' : -0.96744867E+01, -'21, 5' : -0.36923244E+00, -'21, 6' : -0.22282835E+00, -'21, 8' : -0.39270824E+01, -'21, 9' : -0.12849088E+01, -'21, 13' : 0.15781781E+00, -'21, 14' : -0.34969198E+00, -'21, 16' : 0.26524517E+01, -'21, 17' : -0.10177083E+01, -'21, 21' : -0.96744867E+01, -'22, 1' : 0.79140908E+00, -'22, 2' : -0.86938909E+00, -'22, 3' : -0.49992170E+00, -'22, 4' : -0.21319894E+01, -'22, 7' : 0.55125086E+00, -'22, 10' : 0.39535631E+01, -'22, 11' : -0.81427059E-01, -'22, 12' : 0.29328891E+00, -'22, 15' : -0.14507935E+00, -'22, 18' : -0.23827319E+01, -'22, 19' : 0.12802036E+01, -'22, 22' : -0.10492382E+02, -'23, 23' : -0.84222487E+01, -'24, 24' : -0.84222487E+01, -'25, 5' : 0.91050446E+00, -'25, 6' : -0.14075650E+01, -'25, 8' : -0.37287678E+00, -'25, 9' : 0.10298087E+01, -'25, 13' : -0.91928649E+00, -'25, 14' : -0.44989084E+00, -'25, 16' : -0.10048343E+00, -'25, 17' : -0.23929867E+00, -'25, 20' : 0.44850018E+00, -'25, 21' : 0.13991419E-01, -'25, 25' : -0.92150619E+01, -'26, 5' : 0.14075650E+01, -'26, 6' : 0.91050446E+00, -'26, 8' : -0.10298087E+01, -'26, 9' : -0.37287678E+00, -'26, 13' : 0.44989084E+00, -'26, 14' : -0.91928649E+00, -'26, 16' : -0.23929867E+00, -'26, 17' : 0.10048343E+00, -'26, 20' : -0.13991419E-01, -'26, 21' : 0.44850018E+00, -'26, 26' : -0.92150619E+01, -'27, 1' : 0.44904360E+01, -'27, 2' : -0.84298606E+00, -'27, 3' : -0.29651070E+01, -'27, 4' : 0.11408044E+01, -'27, 7' : 0.51800564E+00, -'27, 10' : 0.13721019E+01, -'27, 11' : -0.18639646E+01, -'27, 12' : -0.21219971E+01, -'27, 15' : 0.60739016E+00, -'27, 18' : -0.74202806E+00, -'27, 19' : 0.57394275E+00, -'27, 22' : -0.15572074E+01, -'27, 27' : -0.99610939E+01, -'28, 5' : 0.35605201E+01, -'28, 6' : -0.69311450E+01, -'28, 8' : 0.50708922E-01, -'28, 9' : -0.20044998E+00, -'28, 13' : -0.51454404E+01, -'28, 14' : -0.19103854E+01, -'28, 16' : -0.46575921E+00, -'28, 17' : -0.15167976E+01, -'28, 20' : 0.67345636E-01, -'28, 21' : -0.46160639E-02, -'28, 25' : -0.10266055E+01, -'28, 26' : 0.10261191E+00, -'28, 28' : -0.14114280E+02, -'29, 5' : -0.69311450E+01, -'29, 6' : -0.35605201E+01, -'29, 8' : -0.20044998E+00, -'29, 9' : -0.50708922E-01, -'29, 13' : -0.19103854E+01, -'29, 14' : 0.51454404E+01, -'29, 16' : 0.15167976E+01, -'29, 17' : -0.46575921E+00, -'29, 20' : -0.46160639E-02, -'29, 21' : -0.67345636E-01, -'29, 25' : 0.10261191E+00, -'29, 26' : 0.10266055E+01, -'29, 29' : -0.14114280E+02, -'30, 1' : 0.49647375E+00, -'30, 2' : 0.30251992E+01, -'30, 3' : -0.32110806E+00, -'30, 4' : 0.76067787E+01, -'30, 7' : -0.19395321E+01, -'30, 10' : -0.56151107E+00, -'30, 11' : -0.10869636E+00, -'30, 12' : -0.36843667E+01, -'30, 15' : 0.29639835E+01, -'30, 18' : 0.17235558E+01, -'30, 19' : -0.15150718E+01, -'30, 22' : 0.22963469E+01, -'30, 27' : -0.99552903E-01, -'30, 30' : -0.14171796E+02, -'31, 1' : 0.70624362E+01, -'31, 2' : -0.28503332E+01, -'31, 3' : -0.43473066E+01, -'31, 4' : -0.97910310E-01, -'31, 7' : 0.18168046E+01, -'31, 10' : 0.16058737E+00, -'31, 11' : -0.33101302E+01, -'31, 12' : -0.90892109E+00, -'31, 15' : -0.11085047E+01, -'31, 18' : -0.19067074E+01, -'31, 19' : -0.13838623E+00, -'31, 22' : 0.60191744E+00, -'31, 27' : -0.37294327E+00, -'31, 30' : 0.79197756E+00, -'31, 31' : -0.12267908E+02, -'32, 1' : -0.29182139E+01, -'32, 2' : -0.88144538E+01, -'32, 3' : 0.18243540E+01, -'32, 4' : 0.25233237E+01, -'32, 7' : 0.55574028E+01, -'32, 10' : -0.95399469E+00, -'32, 11' : 0.17409699E+01, -'32, 12' : -0.23765154E+01, -'32, 15' : -0.14071611E+01, -'32, 18' : 0.64834543E+00, -'32, 19' : 0.19932262E+01, -'32, 22' : 0.70827387E+00, -'32, 27' : 0.99425316E-01, -'32, 30' : -0.10783176E+01, -'32, 31' : 0.22642242E+00, -'32, 32' : -0.12322288E+02, -'33, 23' : 0.54196905E+00, -'33, 24' : -0.28299796E-02, -'33, 33' : -0.14174457E+02, -'34, 23' : 0.28299796E-02, -'34, 24' : 0.54196905E+00, -'34, 34' : -0.14174457E+02, -'35, 5' : 0.85864704E+00, -'35, 6' : -0.16812073E+01, -'35, 8' : -0.13565695E+00, -'35, 9' : 0.54159496E+00, -'35, 13' : -0.69091983E+00, -'35, 14' : -0.25467717E+00, -'35, 16' : -0.93346877E-01, -'35, 17' : -0.30655992E+00, -'35, 20' : 0.28891707E+00, -'35, 21' : -0.20485400E-01, -'35, 25' : -0.16719972E+01, -'35, 26' : 0.17108952E+00, -'35, 28' : 0.30627048E+00, -'35, 29' : 0.71966918E-03, -'35, 35' : -0.13911459E+02, -'36, 5' : 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-'38, 37' : -0.21427825E+00, -'38, 38' : -0.20156093E+02, - }, -} diff --git a/src/NEEDED_MODULES b/src/NEEDED_MODULES index dbfeb71a..36f2dc69 100644 --- a/src/NEEDED_MODULES +++ b/src/NEEDED_MODULES @@ -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 diff --git a/src/Nuclei/tests/Makefile b/src/Nuclei/tests/Makefile deleted file mode 100644 index 77bd84ba..00000000 --- a/src/Nuclei/tests/Makefile +++ /dev/null @@ -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 - - diff --git a/src/Nuclei/tests/test_nuclear_repulsion.irp.f b/src/Nuclei/tests/test_nuclear_repulsion.irp.f deleted file mode 100644 index a27e2f86..00000000 --- a/src/Nuclei/tests/test_nuclear_repulsion.irp.f +++ /dev/null @@ -1,4 +0,0 @@ -program nucl_rep - implicit none - print *, 'nuclear_repulsion : ', nuclear_repulsion -end program diff --git a/src/Nuclei/tests/test_nuclear_repulsion.ref b/src/Nuclei/tests/test_nuclear_repulsion.ref deleted file mode 100644 index 0d39d007..00000000 --- a/src/Nuclei/tests/test_nuclear_repulsion.ref +++ /dev/null @@ -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' : 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: 18.7699049556625, - }, - 'CN.ezfio' : { - 'nuclear_repulsion' : 18.9297712784260, - }, - 'CO2.ezfio' : { - 'nuclear_repulsion' : 57.9325075880944, - }, - 'CO.ezfio' : { - 'nuclear_repulsion' : 22.3222672923807, - }, - 'CO+.ezfio' : { - 'nuclear_repulsion' : 22.6466725677603, - }, - 'COS.ezfio' : { - 'nuclear_repulsion' : 78.7901165097457, - }, - 'CP.ezfio' : { - 'nuclear_repulsion' : 30.4260859962946, - }, - 'CS2.ezfio' : { - 'nuclear_repulsion' : 108.326970112590, - }, - 'CS.ezfio' : { - 'nuclear_repulsion' : 32.8256758232101, - }, - 'CS+.ezfio' : { - 'nuclear_repulsion' : 33.8921982146908, - }, - 'CSi.ezfio' : { - 'nuclear_repulsion' : 25.7895619145973, - }, - 'F2.ezfio' : { - 'nuclear_repulsion' : 30.5425090273621, - }, - 'FAl.ezfio' : { - 'nuclear_repulsion' : 37.1118732440209, - }, - 'FCl.ezfio' : { - 'nuclear_repulsion' : 48.6475509805924, - }, - 'FCl+.ezfio' : { - 'nuclear_repulsion' : 51.4809684599733, - }, - 'F-.ezfio' : { - 'nuclear_repulsion' : 0.000000000000000E+000, - }, 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- 'N+.ezfio' : { - 'nuclear_repulsion' : 0.000000000000000E+000, - }, - 'NF.ezfio' : { - 'nuclear_repulsion' : 25.1988975722618, - }, - 'NH2-.ezfio' : { - 'nuclear_repulsion' : 7.37988583449242, - }, - 'NH2.ezfio' : { - 'nuclear_repulsion' : 7.49158056474290, - }, - 'NH3.ezfio' : { - 'nuclear_repulsion' : 11.8776194840762, - }, - 'NH3+.ezfio' : { - 'nuclear_repulsion' : 11.6891164726197, - }, - 'NH4+.ezfio' : { - 'nuclear_repulsion' : 16.2832441933528, - }, - 'NH-.ezfio' : { - 'nuclear_repulsion' : 3.46352246795468, - }, - 'NH.ezfio' : { - 'nuclear_repulsion' : 3.53491478966047, - }, - 'NO-.ezfio' : { - 'nuclear_repulsion' : 23.1696058983581, - }, - 'NO.ezfio' : { - 'nuclear_repulsion' : 25.5751496884440, - }, - 'NP.ezfio' : { - 'nuclear_repulsion' : 37.1737546965946, - }, - 'NS.ezfio' : { - 'nuclear_repulsion' : 39.1258594454714, - }, - 'NSi.ezfio' : { - 'nuclear_repulsion' : 32.8744027904913, - }, - 'O2Cl.ezfio' : { - 'nuclear_repulsion' : 83.1888331915541, - }, - 'O2-.ezfio' : { - 'nuclear_repulsion' : 25.0275967602720, - }, - 'O2.ezfio' : { - 'nuclear_repulsion' : 27.8881290645586, - }, - 'O2+.ezfio' : { - 'nuclear_repulsion' : 30.2009487569110, - }, - 'O2S.ezfio' : { - 'nuclear_repulsion' : 105.966344294996, - }, - 'O2Si.ezfio' : { - 'nuclear_repulsion' : 89.1421831572021, - }, - 'O3.ezfio' : { - 'nuclear_repulsion' : 69.2054446317490, - }, - 'OCl.ezfio' : { - 'nuclear_repulsion' : 44.4412164159565, - }, - 'O-.ezfio' : { - 'nuclear_repulsion' : 0.000000000000000E+000, - }, - 'O.ezfio' : { - 'nuclear_repulsion' : 0.000000000000000E+000, - }, - 'O+.ezfio' : { - 'nuclear_repulsion' : 0.000000000000000E+000, - }, - 'OH2.ezfio' : { - 'nuclear_repulsion' : 9.08812764915992, - }, - 'OH2+.ezfio' : { - 'nuclear_repulsion' : 8.67914117846125, - }, - 'OH3+.ezfio' : { - 'nuclear_repulsion' : 13.8203831495370, - }, - 'OH-.ezfio' : { - 'nuclear_repulsion' : 4.28743973263115, - }, - 'OH.ezfio' : { - 'nuclear_repulsion' : 4.30619264774692, - }, - 'OH+.ezfio' : { - 'nuclear_repulsion' : 4.05538652361337, - }, - 'OMg.ezfio' : { - 'nuclear_repulsion' : 29.1290228807339, - }, - 'ONa.ezfio' : { - 'nuclear_repulsion' : 24.2299796617930, - }, - 'OP-.ezfio' : { - 'nuclear_repulsion' : 40.2926839340101, - }, - 'OP.ezfio' : { - 'nuclear_repulsion' : 42.3709013678521, - }, - 'OPH.ezfio' : { - 'nuclear_repulsion' : 49.5192670477820, - }, - 'OS.ezfio' : { - 'nuclear_repulsion' : 44.6298266271331, - }, - 'OSi.ezfio' : { - 'nuclear_repulsion' : 38.8896665931759, - }, - 'P2.ezfio' : { - 'nuclear_repulsion' : 62.5209415170132, - }, - 'P2+.ezfio' : { - 'nuclear_repulsion' : 59.7235558913523, - }, - 'PCl.ezfio' : { - 'nuclear_repulsion' : 65.5685777096318, - }, - 'P-.ezfio' : { - 'nuclear_repulsion' : 0.000000000000000E+000, - }, - 'P.ezfio' : { - 'nuclear_repulsion' : 0.000000000000000E+000, - }, - 'PH2-.ezfio' : { - 'nuclear_repulsion' : 11.2125109434306, - }, - 'PH2.ezfio' : { - 'nuclear_repulsion' : 11.3529998087909, - }, - 'PH2+.ezfio' : { - 'nuclear_repulsion' : 11.3634058723972, - }, - 'PH3.ezfio' : { - 'nuclear_repulsion' : 17.4847408945864, - }, - 'PH3+.ezfio' : { - 'nuclear_repulsion' : 17.6302277906348, - }, - 'PH4+.ezfio' : { - 'nuclear_repulsion' : 24.0705173140351, - }, - 'PH-.ezfio' : { - 'nuclear_repulsion' : 5.44345994482242, - }, - 'PH.ezfio' : { - 'nuclear_repulsion' : 5.52415528916417, - }, - 'PS.ezfio' : { - 'nuclear_repulsion' : 66.0508319950073, - }, - 'S2-.ezfio' : { - 'nuclear_repulsion' : 66.0826223141463, - }, - 'S2.ezfio' : { - 'nuclear_repulsion' : 70.2933664092984, - }, - 'S-.ezfio' : { - 'nuclear_repulsion' : 0.000000000000000E+000, - }, - 'S.ezfio' : { - 'nuclear_repulsion' : 0.000000000000000E+000, - }, - 'S+.ezfio' : { - 'nuclear_repulsion' : 0.000000000000000E+000, - }, - 'SH2.ezfio' : { - 'nuclear_repulsion' : 12.8178620449752, - }, - '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, - }, -} diff --git a/src/Output/tests/Makefile b/src/Output/tests/Makefile deleted file mode 100644 index 77bd84ba..00000000 --- a/src/Output/tests/Makefile +++ /dev/null @@ -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 - - diff --git a/src/Perturbation/selection.irp.f b/src/Perturbation/selection.irp.f index 01d8c0af..15d07ff0 100644 --- a/src/Perturbation/selection.irp.f +++ b/src/Perturbation/selection.irp.f @@ -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 - diff --git a/src/README.rst b/src/README.rst index f07c5228..f74a56f9 100644 --- a/src/README.rst +++ b/src/README.rst @@ -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 ========== diff --git a/src/Selectors_full/tests/Makefile b/src/Selectors_full/tests/Makefile deleted file mode 100644 index 77bd84ba..00000000 --- a/src/Selectors_full/tests/Makefile +++ /dev/null @@ -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: - $(MAKE) -C .. veryclean - - diff --git a/src/SingleRefMethod/tests/Makefile b/src/SingleRefMethod/tests/Makefile deleted file mode 100644 index 77bd84ba..00000000 --- a/src/SingleRefMethod/tests/Makefile +++ /dev/null @@ -1,33 +0,0 @@ -OPENMP =1 -PROFILE =0 -DEBUG = 0 - -IRPF90+= -I tests - -REF_FILES=$(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 - - diff --git a/src/SingleRefMethod/tests/test_popcnt.irp.f b/src/SingleRefMethod/tests/test_popcnt.irp.f deleted file mode 100644 index 95d2d2b4..00000000 --- a/src/SingleRefMethod/tests/test_popcnt.irp.f +++ /dev/null @@ -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 - diff --git a/src/SingleRefMethod/tests/test_popcnt.ref b/src/SingleRefMethod/tests/test_popcnt.ref deleted file mode 100644 index 07b46d23..00000000 --- a/src/SingleRefMethod/tests/test_popcnt.ref +++ /dev/null @@ -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, - }, -} diff --git a/src/Utils/tests/Makefile b/src/Utils/tests/Makefile deleted file mode 100644 index 77bd84ba..00000000 --- a/src/Utils/tests/Makefile +++ /dev/null @@ -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 - - diff --git a/src/Utils/tests/test_integration.irp.f b/src/Utils/tests/test_integration.irp.f deleted file mode 100644 index 1b2c879e..00000000 --- a/src/Utils/tests/test_integration.irp.f +++ /dev/null @@ -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 ' - 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 diff --git a/src/Utils/tests/test_integration.ref b/src/Utils/tests/test_integration.ref deleted file mode 100644 index 0eecfbe0..00000000 --- a/src/Utils/tests/test_integration.ref +++ /dev/null @@ -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, - 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