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Quantum Package : a programming environment for wave function methods

Home Page: https://quantumpackage.github.io/qp2/

License: GNU Affero General Public License v3.0

Makefile 0.05% Python 2.85% Shell 1.45% OCaml 4.60% Fortran 89.82% C 1.23% Dockerfile 0.01%

chemistry computational-chemistry quantum wavefunction

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SCF energy

Dear author,
I want to ask about the expected energy result value after scf execution. I see that the expected value of SCF energy in the case given on your official website is only the first 9 decimal places. This is the expected value of SCF energy obtained in the actual test process. As long as the first 9 decimal places are fixed, can the following digits fluctuate. Hope to get your answer!

qp_edit -n with large wf

qp_edit -n takes a lot of time and RAM.

Software packaging problems

Dear bro，
After I successfully installed the qp software in the directory /usr/local/qp/qp2 and successfully tested the case, I now want to package the qp and put it in the directory /root I specified, and delete the installed qp package in the directory /usr/local/qp/qp2 at the same time. Now I go to the /root directory to directly test the qp software. He will prompt me to find some files in the/usr/local/qp/qp2 directory. How to solve this problem. I installed ocaml using ./configure -i ocaml, I recompile directly in the/root directory, and the error is as follows：

System file /usr/local/qp/qp2/external/ocaml-bundle/bootstrap/bin/ocamlc, which package ocaml-bootstrap.4.11.1 depends upon, no longer exists.
The package has been marked as removed, and opam will try to reinstall it if necessary, but you should reinstall its system dependencies first.
Finished, 0 targets (0 cached) in 00:00:00.
Exception
Sys_error("/root/pkg/qp-2.1.2-hpc/qp2/ocaml/qptypes_generator.byte: No such file or directory").
Compilation unsuccessful after building 0 targets (0 cached) in 00:00:00.

I would like to ask how to package the qp software to run in other directories or on other machines. I hope to get your reply.

problem with qp reset -d

On branch dev, when running qp reset -d (to remove determinants in the ezfio folder) here is the error :
gzip: ezfio_folder/determinants/psi_det_qp_edit.gz: No such file or directory

Commit : be3aa1a

Unable to compile on Ubuntu 20.10

Hello
I am unable to compile Quantum Package on my Ubuntu 20.10 distro.
here you can find my system informations.

Name	Description
Distribution	Ubuntu 20.10
Kernel	Linux 5.4.72
Python	Python 2.7.18
Fortran compiler	gfortran 10.2.0
QP2	Commit id : `605bb64`

Here you can find the output of the ninja command.

[1/3] /home/mika/qp2/scripts/compilation/qp_create_ninja update
[1/3] Compiling all modules
[1/256] ei_handler.py --path_module /home/mika/qp2/src/iterations
[2/256] ei_handler.py --path_module /home/mika/qp2/src/ao_two_e_ints
[3/256] ei_handler.py --path_module /home/mika/qp2/src/dressing
[4/256] ei_handler.py --path_module /home/mika/qp2/src/dft_keywords
[5/256] ei_handler.py --path_module /home/mika/qp2/src/hartree_fock
[6/256] ei_handler.py --path_module /home/mika/qp2/src/density_for_dft
[7/256] ei_handler.py --path_module /home/mika/qp2/src/davidson
[8/256] ei_handler.py --path_module /home/mika/qp2/src/casscf
[9/256] ei_handler.py --path_module /home/mika/qp2/src/cipsi
[10/256] ei_handler.py --path_module /home/mika/qp2/src/scf_utils
[11/256] ei_handler.py --path_module /home/mika/qp2/src/perturbation
[12/256] ei_handler.py --path_module /home/mika/qp2/src/ao_one_e_ints
[13/256] ei_handler.py --path_module /home/mika/qp2/src/kohn_sham_rs
[14/256] ei_handler.py --path_module /home/mika/qp2/src/mo_two_e_ints
[15/256] ei_handler.py --path_module /home/mika/qp2/src/pseudo
[16/256] ei_handler.py --path_module /home/mika/qp2/src/becke_numerical_grid
[17/256] cp /home/mika/qp2/src/determinants/spindeterminants.ezfio_config /home/mika/qp2/external/ezfio/config/spindeterminants.ezfio_config
[18/256] ei_handler.py --path_module /home/mika/qp2/src/electrons
[19/256] ei_handler.py --path_module /home/mika/qp2/src/ao_basis
[20/256] ei_handler.py --path_module /home/mika/qp2/src/ao_two_e_erf_ints
[21/256] cp /home/mika/qp2/src/bitmask/bitmasks.ezfio_config /home/mika/qp2/external/ezfio/config/bitmasks.ezfio_config
[22/256] ei_handler.py --path_module /home/mika/qp2/src/mo_basis
[23/256] cp /home/mika/qp2/src/ezfio_files/q_package.ezfio_config /home/mika/qp2/external/ezfio/config/q_package.ezfio_config
[24/256] rm -f /home/mika/qp2/src/cis/ao_two_e_ints ; ln -sf /home/mika/qp2/src/ao_two_e_ints /home/mika/qp2/src/cis/ao_two_e_ints
[25/256] rm -f /home/mika/qp2/src/cis/mo_guess ; ln -sf /home/mika/qp2/src/mo_guess /home/mika/qp2/src/cis/mo_guess
[26/256] ei_handler.py --path_module /home/mika/qp2/src/fci
[27/256] ei_handler.py --path_module /home/mika/qp2/src/determinants
[28/256] rm -f /home/mika/qp2/src/cis/ezfio_files ; ln -sf /home/mika/qp2/src/ezfio_files /home/mika/qp2/src/cis/ezfio_files
[29/256] rm -f /home/mika/qp2/src/kohn_sham/dft_utils_in_r ; ln -sf /home/mika/qp2/src/dft_utils_in_r /home/mika/qp2/src/kohn_sham/dft_utils_in_r
[30/256] rm -f /home/mika/qp2/src/fci/utils ; ln -sf /home/mika/qp2/src/utils /home/mika/qp2/src/fci/utils
[31/256] rm -f /home/mika/qp2/src/kohn_sham/utils ; ln -sf /home/mika/qp2/src/utils /home/mika/qp2/src/kohn_sham/utils
[32/256] rm -f /home/mika/qp2/src/kohn_sham/scf_utils ; ln -sf /home/mika/qp2/src/scf_utils /home/mika/qp2/src/kohn_sham/scf_utils
[33/256] ei_handler.py --path_module /home/mika/qp2/src/cis
[34/256] rm -f /home/mika/qp2/src/kohn_sham/ao_two_e_ints ; ln -sf /home/mika/qp2/src/ao_two_e_ints /home/mika/qp2/src/kohn_sham/ao_two_e_ints
[35/256] rm -f /home/mika/qp2/src/kohn_sham/mo_guess ; ln -sf /home/mika/qp2/src/mo_guess /home/mika/qp2/src/kohn_sham/mo_guess
[36/256] rm -f /home/mika/qp2/src/kohn_sham/ezfio_files ; ln -sf /home/mika/qp2/src/ezfio_files /home/mika/qp2/src/kohn_sham/ezfio_files
[37/256] rm -f /home/mika/qp2/src/kohn_sham/dft_one_e ; ln -sf /home/mika/qp2/src/dft_one_e /home/mika/qp2/src/kohn_sham/dft_one_e
[38/256] rm -f /home/mika/qp2/src/kohn_sham/functionals ; ln -sf /home/mika/qp2/src/functionals /home/mika/qp2/src/kohn_sham/functionals
[39/256] rm -f /home/mika/qp2/src/kohn_sham/zmq ; ln -sf /home/mika/qp2/src/zmq /home/mika/qp2/src/kohn_sham/zmq
[40/256] rm -f /home/mika/qp2/src/kohn_sham/dft_keywords ; ln -sf /home/mika/qp2/src/dft_keywords /home/mika/qp2/src/kohn_sham/dft_keywords
[41/256] rm -f /home/mika/qp2/src/kohn_sham/ao_one_e_ints ; ln -sf /home/mika/qp2/src/ao_one_e_ints /home/mika/qp2/src/kohn_sham/ao_one_e_ints
[42/256] rm -f /home/mika/qp2/src/kohn_sham/mpi ; ln -sf /home/mika/qp2/src/mpi /home/mika/qp2/src/kohn_sham/mpi
[43/256] rm -f /home/mika/qp2/src/kohn_sham/determinants ; ln -sf /home/mika/qp2/src/determinants /home/mika/qp2/src/kohn_sham/determinants
[44/256] rm -f /home/mika/qp2/src/kohn_sham/ao_two_e_erf_ints ; ln -sf /home/mika/qp2/src/ao_two_e_erf_ints /home/mika/qp2/src/kohn_sham/ao_two_e_erf_ints
[45/256] rm -f /home/mika/qp2/src/kohn_sham/density_for_dft ; ln -sf /home/mika/qp2/src/density_for_dft /home/mika/qp2/src/kohn_sham/density_for_dft
[46/256] rm -f /home/mika/qp2/src/kohn_sham/mo_basis ; ln -sf /home/mika/qp2/src/mo_basis /home/mika/qp2/src/kohn_sham/mo_basis
[47/256] rm -f /home/mika/qp2/src/kohn_sham/becke_numerical_grid ; ln -sf /home/mika/qp2/src/becke_numerical_grid /home/mika/qp2/src/kohn_sham/becke_numerical_grid
[48/256] rm -f /home/mika/qp2/src/kohn_sham/pseudo ; ln -sf /home/mika/qp2/src/pseudo /home/mika/qp2/src/kohn_sham/pseudo
[49/256] rm -f /home/mika/qp2/src/kohn_sham/dft_utils_one_e ; ln -sf /home/mika/qp2/src/dft_utils_one_e /home/mika/qp2/src/kohn_sham/dft_utils_one_e
[50/256] rm -f /home/mika/qp2/src/kohn_sham/mo_two_e_ints ; ln -sf /home/mika/qp2/src/mo_two_e_ints /home/mika/qp2/src/kohn_sham/mo_two_e_ints
[51/256] rm -f /home/mika/qp2/src/kohn_sham/bitmask ; ln -sf /home/mika/qp2/src/bitmask /home/mika/qp2/src/kohn_sham/bitmask
[52/256] rm -f /home/mika/qp2/src/kohn_sham/ao_basis ; ln -sf /home/mika/qp2/src/ao_basis /home/mika/qp2/src/kohn_sham/ao_basis
[53/256] rm -f /home/mika/qp2/src/kohn_sham/electrons ; ln -sf /home/mika/qp2/src/electrons /home/mika/qp2/src/kohn_sham/electrons
[54/256] rm -f /home/mika/qp2/src/kohn_sham/mo_two_e_erf_ints ; ln -sf /home/mika/qp2/src/mo_two_e_erf_ints /home/mika/qp2/src/kohn_sham/mo_two_e_erf_ints
[55/256] rm -f /home/mika/qp2/src/kohn_sham/aux_quantities ; ln -sf /home/mika/qp2/src/aux_quantities /home/mika/qp2/src/kohn_sham/aux_quantities
[56/256] rm -f /home/mika/qp2/src/kohn_sham/nuclei ; ln -sf /home/mika/qp2/src/nuclei /home/mika/qp2/src/kohn_sham/nuclei
[57/256] rm -f /home/mika/qp2/src/cis/mo_basis ; ln -sf /home/mika/qp2/src/mo_basis /home/mika/qp2/src/cis/mo_basis
[58/256] rm -f /home/mika/qp2/src/cis/hartree_fock ; ln -sf /home/mika/qp2/src/hartree_fock /home/mika/qp2/src/cis/hartree_fock
[59/256] rm -f /home/mika/qp2/src/cis/mpi ; ln -sf /home/mika/qp2/src/mpi /home/mika/qp2/src/cis/mpi
[60/256] rm -f /home/mika/qp2/src/cis/selectors_full ; ln -sf /home/mika/qp2/src/selectors_full /home/mika/qp2/src/cis/selectors_full
[61/256] rm -f /home/mika/qp2/src/cis/davidson_undressed ; ln -sf /home/mika/qp2/src/davidson_undressed /home/mika/qp2/src/cis/davidson_undressed
[62/256] rm -f /home/mika/qp2/src/fci/pseudo ; ln -sf /home/mika/qp2/src/pseudo /home/mika/qp2/src/fci/pseudo
[63/256] ei_handler.py --path_module /home/mika/qp2/src/aux_quantities
[64/256] rm -f /home/mika/qp2/src/kohn_sham/mo_one_e_ints ; ln -sf /home/mika/qp2/src/mo_one_e_ints /home/mika/qp2/src/kohn_sham/mo_one_e_ints
[65/256] rm -f /home/mika/qp2/src/fci/mo_one_e_ints ; ln -sf /home/mika/qp2/src/mo_one_e_ints /home/mika/qp2/src/fci/mo_one_e_ints
[66/256] ei_handler.py --path_module /home/mika/qp2/src/cisd
[67/256] rm -f /home/mika/qp2/src/cis/determinants ; ln -sf /home/mika/qp2/src/determinants /home/mika/qp2/src/cis/determinants
[68/256] rm -f /home/mika/qp2/src/fci/selectors_full ; ln -sf /home/mika/qp2/src/selectors_full /home/mika/qp2/src/fci/selectors_full
[69/256] rm -f /home/mika/qp2/src/fci/hartree_fock ; ln -sf /home/mika/qp2/src/hartree_fock /home/mika/qp2/src/fci/hartree_fock
[70/256] rm -f /home/mika/qp2/src/fci/mo_two_e_ints ; ln -sf /home/mika/qp2/src/mo_two_e_ints /home/mika/qp2/src/fci/mo_two_e_ints
[71/256] rm -f /home/mika/qp2/src/fci/mo_guess ; ln -sf /home/mika/qp2/src/mo_guess /home/mika/qp2/src/fci/mo_guess
[72/256] rm -f /home/mika/qp2/src/fci/bitmask ; ln -sf /home/mika/qp2/src/bitmask /home/mika/qp2/src/fci/bitmask
[73/256] rm -f /home/mika/qp2/src/fci/davidson ; ln -sf /home/mika/qp2/src/davidson /home/mika/qp2/src/fci/davidson
[74/256] rm -f /home/mika/qp2/src/fci/selectors_utils ; ln -sf /home/mika/qp2/src/selectors_utils /home/mika/qp2/src/fci/selectors_utils
[75/256] rm -f /home/mika/qp2/src/cis/davidson ; ln -sf /home/mika/qp2/src/davidson /home/mika/qp2/src/cis/davidson
[76/256] rm -f /home/mika/qp2/src/cis/selectors_utils ; ln -sf /home/mika/qp2/src/selectors_utils /home/mika/qp2/src/cis/selectors_utils
[77/256] ei_handler.py --path_module /home/mika/qp2/src/mo_two_e_erf_ints
[78/256] rm -f /home/mika/qp2/src/cis/ao_one_e_ints ; ln -sf /home/mika/qp2/src/ao_one_e_ints /home/mika/qp2/src/cis/ao_one_e_ints
[79/256] rm -f /home/mika/qp2/src/cis/single_ref_method ; ln -sf /home/mika/qp2/src/single_ref_method /home/mika/qp2/src/cis/single_ref_method
[80/256] rm -f /home/mika/qp2/src/cis/zmq ; ln -sf /home/mika/qp2/src/zmq /home/mika/qp2/src/cis/zmq
[81/256] rm -f /home/mika/qp2/src/cis/ao_basis ; ln -sf /home/mika/qp2/src/ao_basis /home/mika/qp2/src/cis/ao_basis
[82/256] rm -f /home/mika/qp2/src/cis/electrons ; ln -sf /home/mika/qp2/src/electrons /home/mika/qp2/src/cis/electrons
[83/256] rm -f /home/mika/qp2/src/cis/nuclei ; ln -sf /home/mika/qp2/src/nuclei /home/mika/qp2/src/cis/nuclei
[84/256] rm -f /home/mika/qp2/src/cis/mo_one_e_ints ; ln -sf /home/mika/qp2/src/mo_one_e_ints /home/mika/qp2/src/cis/mo_one_e_ints
[85/256] rm -f /home/mika/qp2/src/fci/iterations ; ln -sf /home/mika/qp2/src/iterations /home/mika/qp2/src/fci/iterations
[86/256] ei_handler.py --path_module /home/mika/qp2/src/nuclei
[87/256] rm -f /home/mika/qp2/src/cis/pseudo ; ln -sf /home/mika/qp2/src/pseudo /home/mika/qp2/src/cis/pseudo
[88/256] rm -f /home/mika/qp2/src/cis/mo_two_e_ints ; ln -sf /home/mika/qp2/src/mo_two_e_ints /home/mika/qp2/src/cis/mo_two_e_ints
[89/256] rm -f /home/mika/qp2/src/fci/ezfio_files ; ln -sf /home/mika/qp2/src/ezfio_files /home/mika/qp2/src/fci/ezfio_files
[90/256] rm -f /home/mika/qp2/src/fci/ao_basis ; ln -sf /home/mika/qp2/src/ao_basis /home/mika/qp2/src/fci/ao_basis
[91/256] rm -f /home/mika/qp2/src/fci/electrons ; ln -sf /home/mika/qp2/src/electrons /home/mika/qp2/src/fci/electrons
[92/256] ei_handler.py --path_module /home/mika/qp2/src/mo_one_e_ints
[92/256] Create /home/mika/qp2/lib/libezfio_irp.a
make -C src veryclean
make[1] : on entre dans le répertoire « /home/mika/qp2/external/ezfio/src »
irpf90
make clean
make[2] : on entre dans le répertoire « /home/mika/qp2/external/ezfio/src »
rm -rf  IRPF90_temp/irp_stack.irp.o  IRPF90_temp/libezfio_error.irp.o IRPF90_temp/libezfio_error.irp.module.o IRPF90_temp/libezfio_file.irp.o IRPF90_temp/libezfio_file.irp.module.o IRPF90_temp/libezfio_util.irp.o IRPF90_temp/libezfio_util.irp.module.o IRPF90_temp/libezfio_groups.irp.o IRPF90_temp/libezfio_groups.irp.module.o  IRPF90_temp/irp_touches.irp.o   IRPF90_temp/irpf90.a  
make[2] : on quitte le répertoire « /home/mika/qp2/external/ezfio/src »
rm -rf IRPF90_temp/ IRPF90_man/ irpf90.make irpf90_entities dist tags
make[1] : on quitte le répertoire « /home/mika/qp2/external/ezfio/src »
rm -f Ocaml/ezfio.ml
rm -f Python/ezfio.py
rm -f lib/{libezfio.a,libezfio_irp.a}
cd src && make
make[1] : on entre dans le répertoire « /home/mika/qp2/external/ezfio/src »
mkdir -p IRPF90_temp/
cc -c system.c -o IRPF90_temp/system.o
mkdir -p IRPF90_temp/
gfortran -ffree-line-length-none -I . -mavx -g -fPIC -fopenmp -c system_f.f90 -o IRPF90_temp/system_f.o && cp system.mod IRPF90_temp/
irpf90
gfortran -ffree-line-length-none -I . -mavx -g -fPIC -fopenmp -I IRPF90_temp/  -Ofast -mavx -c IRPF90_temp/irp_stack.irp.F90 -o IRPF90_temp/irp_stack.irp.o
gfortran -ffree-line-length-none -I . -mavx -g -fPIC -fopenmp -I IRPF90_temp/  -Ofast -mavx -c IRPF90_temp/libezfio_error.irp.module.F90 -o IRPF90_temp/libezfio_error.irp.module.o
gfortran -ffree-line-length-none -I . -mavx -g -fPIC -fopenmp -I IRPF90_temp/  -Ofast -mavx -c IRPF90_temp/libezfio_file.irp.module.F90 -o IRPF90_temp/libezfio_file.irp.module.o
gfortran -ffree-line-length-none -I . -mavx -g -fPIC -fopenmp -I IRPF90_temp/  -Ofast -mavx -c IRPF90_temp/libezfio_error.irp.F90 -o IRPF90_temp/libezfio_error.irp.o
gfortran -ffree-line-length-none -I . -mavx -g -fPIC -fopenmp -I IRPF90_temp/  -Ofast -mavx -c IRPF90_temp/libezfio_file.irp.F90 -o IRPF90_temp/libezfio_file.irp.o
gfortran -ffree-line-length-none -I . -mavx -g -fPIC -fopenmp -I IRPF90_temp/  -Ofast -mavx -c IRPF90_temp/libezfio_util.irp.module.F90 -o IRPF90_temp/libezfio_util.irp.module.o
gfortran -ffree-line-length-none -I . -mavx -g -fPIC -fopenmp -I IRPF90_temp/  -Ofast -mavx -c IRPF90_temp/libezfio_util.irp.F90 -o IRPF90_temp/libezfio_util.irp.o
gfortran -ffree-line-length-none -I . -mavx -g -fPIC -fopenmp -I IRPF90_temp/  -Ofast -mavx -c IRPF90_temp/libezfio_groups.irp.module.F90 -o IRPF90_temp/libezfio_groups.irp.module.o
gfortran -ffree-line-length-none -I . -mavx -g -fPIC -fopenmp -I IRPF90_temp/  -Ofast -mavx -c IRPF90_temp/libezfio_groups.irp.F90 -o IRPF90_temp/libezfio_groups.irp.o
gfortran -ffree-line-length-none -I . -mavx -g -fPIC -fopenmp -I IRPF90_temp/  -Ofast -mavx -c IRPF90_temp/irp_touches.irp.F90 -o IRPF90_temp/irp_touches.irp.o
ar crf IRPF90_temp/irpf90.a IRPF90_temp/irp_stack.irp.o  IRPF90_temp/libezfio_error.irp.o IRPF90_temp/libezfio_error.irp.module.o IRPF90_temp/libezfio_file.irp.o IRPF90_temp/libezfio_file.irp.module.o IRPF90_temp/libezfio_util.irp.o IRPF90_temp/libezfio_util.irp.module.o IRPF90_temp/libezfio_groups.irp.o IRPF90_temp/libezfio_groups.irp.module.o  IRPF90_temp/irp_touches.irp.o  
rm -f ../lib/libezfio.a
ar cru ../lib/libezfio.a IRPF90_temp/system_f.o IRPF90_temp/system.o IRPF90_temp/irp_stack.irp.o  IRPF90_temp/libezfio_error.irp.o IRPF90_temp/libezfio_error.irp.module.o IRPF90_temp/libezfio_file.irp.o IRPF90_temp/libezfio_file.irp.module.o IRPF90_temp/libezfio_util.irp.o IRPF90_temp/libezfio_util.irp.module.o IRPF90_temp/libezfio_groups.irp.o IRPF90_temp/libezfio_groups.irp.module.o  IRPF90_temp/irp_touches.irp.o    
ar: le modificateur « u » est ignoré puisque « D » est le défaut (consultez « U »)
ranlib ../lib/libezfio.a
rm -f ../lib/libezfio_irp.a
cp ../lib/libezfio.a ../lib/libezfio_irp.a
ar dv ../lib/libezfio_irp.a irp_stack.irp.o
d - irp_stack.irp.o
ranlib ../lib/libezfio_irp.a
python2 create_python.py
python2 create_ocaml.py
make[2] : on entre dans le répertoire « /home/mika/qp2/external/ezfio/src »
make[2] : on quitte le répertoire « /home/mika/qp2/external/ezfio/src »
make[1] : on quitte le répertoire « /home/mika/qp2/external/ezfio/src »
[233/256] Running IRPF90 for cis
[234/256] Create all the binaries from kohn_sham
[1/343] F   : bitmasks_module.f90 -> bitmasks_module.o
[2/343] F   : ks_scf.irp.module.F90 -> ks_scf.irp.module.o
[3/343] F   : c_functions.f90 -> c_functions.o
[4/343] C   : c_funcs.c -> c_funcs.o
[5/343] F   : f77_zmq_module.f90 -> f77_zmq_module.o
[6/343] C   : fortran_mmap.c -> fortran_mmap.o
[7/343] F   : mmap.f90 -> mmap.o
[8/343] F   : map_module.f90 -> map_module.o
[9/343] F   : pseudopot.f90 -> pseudopot.o
[10/343] F   : angular.f -> angular.o
[11/343] F   : ezfio_interface.irp.F90 -> ezfio_interface.irp.o
[12/343] F   : step_function_becke.irp.F90 -> step_function_becke.irp.o
[13/343] F   : sort.irp.F90 -> sort.irp.o
[14/343] F   : electrons.irp.F90 -> electrons.irp.o
[15/343] F   : ezfio_interface.irp.F90 -> ezfio_interface.irp.o
[16/343] F   : mo_one_e_ints.irp.F90 -> mo_one_e_ints.irp.o
[17/343] F   : h_core_guess_routine.irp.F90 -> h_core_guess_routine.irp.o
[18/343] F   : spread_dipole_ao.irp.F90 -> spread_dipole_ao.irp.o
[19/343] F   : ec_lyp.irp.F90 -> ec_lyp.irp.o
[20/343] F   : mo_in_r.irp.F90 -> mo_in_r.irp.o
[21/343] F   : get_unit_and_open.irp.F90 -> get_unit_and_open.irp.o
[22/343] F   : utils.irp.F90 -> utils.irp.o
[23/343] F   : map_integrals.irp.F90 -> map_integrals.irp.o
[24/343] F   : ezfio_interface.irp.F90 -> ezfio_interface.irp.o
[25/343] F   : energy.irp.F90 -> energy.irp.o
[26/343] F   : slater_rules_wee_mono.irp.F90 -> slater_rules_wee_mono.irp.o
[27/343] F   : mo_overlap.irp.F90 -> mo_overlap.irp.o
[28/343] F   : integration.irp.F90 -> integration.irp.o
[29/343] F   : exc_sr_lda.irp.F90 -> exc_sr_lda.irp.o
[30/343] F   : ezfio_interface.irp.F90 -> ezfio_interface.irp.o
[31/343] F   : angular_integration.irp.F90 -> angular_integration.irp.o
[32/343] F   : atomic_radii.irp.F90 -> atomic_radii.irp.o
[33/343] F   : ezfio_interface.irp.F90 -> ezfio_interface.irp.o
[34/343] F   : routines_save_integrals_erf.irp.F90 -> routines_save_integrals_erf.irp.o
[35/343] F   : prune_wf.irp.F90 -> prune_wf.irp.o
[36/343] F   : atomic_number.irp.F90 -> atomic_number.irp.o
[37/343] F   : ezfio_interface.irp.F90 -> ezfio_interface.irp.o
[38/343] F   : mos_in_r.irp.F90 -> mos_in_r.irp.o
[39/343] F   : example.irp.F90 -> example.irp.o
[40/343] F   : one_e_integration.irp.F90 -> one_e_integration.irp.o
[41/343] F   : kin_dens.irp.F90 -> kin_dens.irp.o
[42/343] F   : integrals_3_index.irp.F90 -> integrals_3_index.irp.o
[43/343] F   : ec_scan_2.irp.F90 -> ec_scan_2.irp.o
[44/343] F   : fock_matrix_ks.irp.F90 -> fock_matrix_ks.irp.o
[45/343] F   : sr_lda.irp.F90 -> sr_lda.irp.o
[46/343] F   : pot_mo_pseudo_ints.irp.F90 -> pot_mo_pseudo_ints.irp.o
[47/343] F   : create_excitations.irp.F90 -> create_excitations.irp.o
[48/343] F   : get_unit_and_open.irp.F90 -> ezfio_files/get_unit_and_open
[49/343] F   : effective_pot.irp.F90 -> effective_pot.irp.o
[50/343] F   : utils.irp.F90 -> utils.irp.o
[51/343] F   : determinants_bitmasks.irp.F90 -> determinants_bitmasks.irp.o
[52/343] F   : mo_bi_integrals.irp.F90 -> mo_bi_integrals.irp.o
[53/343] F   : roothaan_hall_scf.irp.F90 -> roothaan_hall_scf.irp.o
[54/343] F   : ezfio_interface.irp.F90 -> ezfio_interface.irp.o
[55/343] F   : ao_ortho_canonical.irp.F90 -> ao_ortho_canonical.irp.o
[56/343] F   : need.irp.F90 -> need.irp.o
[57/343] F   : atomic_number.irp.F90 -> becke_numerical_grid/atomic_number
[58/343] F   : find_hole.irp.F90 -> find_hole.irp.o
[59/343] F   : ezfio_interface.irp.F90 -> ezfio_interface.irp.o
[60/343] F   : sort_dets_ab.irp.F90 -> sort_dets_ab.irp.o
[61/343] F   : ec_scan_2.irp.F90 -> dft_utils_one_e/ec_scan_2
[62/343] F   : bitmask_cas_routines.irp.F90 -> bitmask_cas_routines.irp.o
[63/343] F   : one_e_energy_dft.irp.F90 -> one_e_energy_dft.irp.o
[64/343] F   : ao_in_r.irp.F90 -> ao_in_r.irp.o
[65/343] F   : one_e_integration.irp.F90 -> utils/one_e_integration
[66/343] F   : pot_ao_pseudo_ints.irp.F90 -> pot_ao_pseudo_ints.irp.o
[67/343] F   : spindeterminants.irp.F90 -> spindeterminants.irp.o
[68/343] F   : ezfio_interface.irp.F90 -> ezfio_interface.irp.o
[69/343] F   : sr_coulomb.irp.F90 -> sr_coulomb.irp.o
[70/343] F   : density_for_dft.irp.F90 -> density_for_dft.irp.o
[71/343] F   : ezfio_interface.irp.F90 -> ezfio_interface.irp.o
[72/343] F   : kin_ao_ints.irp.F90 -> kin_ao_ints.irp.o
[73/343] F   : spread_dipole_mo.irp.F90 -> spread_dipole_mo.irp.o
[74/343] F   : map_integrals_erf.irp.F90 -> map_integrals_erf.irp.o
[75/343] F   : ezfio_interface.irp.F90 -> mo_basis/ezfio_interface
[76/343] F   : example.irp.F90 -> example.irp.o
[77/343] F   : psi_cas.irp.F90 -> psi_cas.irp.o
[78/343] F   : dm_in_r.irp.F90 -> dm_in_r.irp.o
[79/343] F   : rho_ab_to_rho_tot.irp.F90 -> rho_ab_to_rho_tot.irp.o
[80/343] F   : extrapolation.irp.F90 -> extrapolation.irp.o
[81/343] F   : inertia.irp.F90 -> inertia.irp.o
[82/343] F   : pot_ao_erf_ints.irp.F90 -> pot_ao_erf_ints.irp.o
[83/343] F   : ao_overlap.irp.F90 -> ao_overlap.irp.o
[84/343] F   : diagonalize_fock.irp.F90 -> diagonalize_fock.irp.o
[85/343] F   : dimensions_integrals.irp.F90 -> dimensions_integrals.irp.o
[86/343] F   : ao_to_mo.irp.F90 -> ao_to_mo.irp.o
[87/343] F   : gauss_legendre.irp.F90 -> gauss_legendre.irp.o
[88/343] F   : orthonormalize.irp.F90 -> orthonormalize.irp.o
[89/343] F   : fock_diag.irp.F90 -> fock_diag.irp.o
[90/343] F   : ezfio_interface.irp.F90 -> ezfio_interface.irp.o
[91/343] F   : rho_ab_to_rho_tot.irp.F90 -> dft_utils_one_e/rho_ab_to_rho_tot
[92/343] F   : mo_bi_integrals_erf.irp.F90 -> mo_bi_integrals_erf.irp.o
[93/343] F   : ec_lyp_2.irp.F90 -> ec_lyp_2.irp.o
[94/343] F   : mpi.irp.F90 -> mpi.irp.o
[95/343] F   : memory.irp.F90 -> memory.irp.o
[96/343] F   : core_inact_act_virt.irp.F90 -> core_inact_act_virt.irp.o
[97/343] F   : extrapolation.irp.F90 -> utils/extrapolation
[98/343] F   : keywords.irp.F90 -> keywords.irp.o
[99/343] F   : bitmasks_routines.irp.F90 -> bitmasks_routines.irp.o
[100/343] F   : ezfio_interface.irp.F90 -> ezfio_interface.irp.o
[101/343] F   : psi_energy_mono_elec.irp.F90 -> psi_energy_mono_elec.irp.o
[102/343] F   : ec_lyp_2.irp.F90 -> dft_utils_one_e/ec_lyp_2
[103/343] F   : atomic_radii.irp.F90 -> nuclei/atomic_radii
[104/343] F   : mpi.irp.F90 -> mpi/mpi
[105/343] F   : modify_bitmasks.irp.F90 -> modify_bitmasks.irp.o
[106/343] F   : pbe.irp.F90 -> pbe.irp.o
[107/343] F   : ezfio.irp.F90 -> ezfio.irp.o
[108/343] F   : bitmasks.irp.F90 -> bitmasks.irp.o
[109/343] F   : integrals_erf_in_map_slave.irp.F90 -> integrals_erf_in_map_slave.irp.o
[110/343] F   : sr_exc.irp.F90 -> sr_exc.irp.o
[111/343] F   : mos.irp.F90 -> mos.irp.o
[112/343] F   : damping_scf.irp.F90 -> damping_scf.irp.o
[113/343] F   : util.irp.F90 -> util.irp.o
[114/343] F   : two_e_integrals_erf.irp.F90 -> two_e_integrals_erf.irp.o
[115/343] F   : keywords.irp.F90 -> dft_keywords/keywords
[116/343] F   : gauss_legendre.irp.F90 -> ao_two_e_ints/gauss_legendre
[117/343] F   : electrons.irp.F90 -> electrons/electrons
[118/343] F   : h_core_guess_routine.irp.F90 -> mo_guess/h_core_guess_routine
[119/343] F   : bitmasks_routines.irp.F90 -> bitmask/bitmasks_routines
[120/343] F   : exc_sr_lda.irp.F90 -> dft_utils_one_e/exc_sr_lda
[121/343] F   : example.irp.F90 -> bitmask/example
[122/343] F   : sort_dets_ab.irp.F90 -> determinants/sort_dets_ab
[123/343] F   : determinants_bitmasks.irp.F90 -> determinants/determinants_bitmasks
[124/343] F   : pot_mo_ortho_lowdin_ints.irp.F90 -> pot_mo_ortho_lowdin_ints.irp.o
[125/343] F   : grid_becke_vector.irp.F90 -> grid_becke_vector.irp.o
[126/343] F   : four_idx_novvvv.irp.F90 -> four_idx_novvvv.irp.o
[127/343] F   : need.irp.F90 -> utils/need
[128/343] F   : e_xc_general.irp.F90 -> e_xc_general.irp.o
[129/343] F   : integrals_3_index.irp.F90 -> mo_two_e_ints/integrals_3_index
[130/343] F   : track_orb.irp.F90 -> track_orb.irp.o
[131/343] F   : ints_erf_3_index.irp.F90 -> ints_erf_3_index.irp.o
[132/343] F   : exc_sr_pbe.irp.F90 -> exc_sr_pbe.irp.o
[133/343] F   : s2.irp.F90 -> s2.irp.o
[134/343] F   : single_excitation_two_e.irp.F90 -> single_excitation_two_e.irp.o
[135/343] F   : core_quantities_erf.irp.F90 -> core_quantities_erf.irp.o
[136/343] F   : utils.irp.F90 -> utils.irp.o
[137/343] F   : mu_erf_dft.irp.F90 -> mu_erf_dft.irp.o
[138/343] F   : qp_stop.irp.F90 -> qp_stop.irp.o
[139/343] F   : ezfio_interface.irp.F90 -> ezfio_interface.irp.o
[140/343] F   : kin_dens.irp.F90 -> dft_utils_in_r/kin_dens
[141/343] F   : bitmask_cas_routines.irp.F90 -> bitmask/bitmask_cas_routines
[142/343] F   : pot_ao_ints.irp.F90 -> pot_ao_ints.irp.o
[143/343] F   : example.irp.F90 -> example.irp.o
[144/343] F   : ao_one_e_ints.irp.F90 -> ao_one_e_ints.irp.o
[145/343] F   : spherical_to_cartesian.irp.F90 -> spherical_to_cartesian.irp.o
[146/343] F   : qp_stop.irp.F90 -> ezfio_files/qp_stop
[147/343] F   : utils.irp.F90 -> dft_utils_one_e/utils
[148/343] F   : ezfio_interface.irp.F90 -> ezfio_interface.irp.o
[149/343] F   : lda.irp.F90 -> lda.irp.o
[150/343] F   : modify_bitmasks.irp.F90 -> bitmask/modify_bitmasks
[151/343] F   : none.irp.F90 -> none.irp.o
[152/343] F   : occ_pattern.irp.F90 -> occ_pattern.irp.o
[153/343] F   : exc_sr_pbe.irp.F90 -> dft_utils_one_e/exc_sr_pbe
[154/343] F   : density_matrix.irp.F90 -> density_matrix.irp.o
[155/343] F   : integration.irp.F90 -> utils/integration
[156/343] F   : mos_in_r.irp.F90 -> mo_basis/mos_in_r
[157/343] F   : mo_overlap.irp.F90 -> mo_one_e_ints/mo_overlap
[158/343] F   : ec_lyp.irp.F90 -> dft_utils_one_e/ec_lyp
[159/343] F   : util.irp.F90 -> utils/util
[160/343] F   : orthonormalize.irp.F90 -> mo_one_e_ints/orthonormalize
[161/343] F   : ao_to_mo.irp.F90 -> mo_one_e_ints/ao_to_mo
[162/343] F   : sr_exc.irp.F90 -> dft_utils_one_e/sr_exc
[163/343] F   : integrals_erf_in_map_slave.irp.F90 -> ao_two_e_erf_ints/integrals_erf_in_map_slave
[164/343] F   : dimensions_integrals.irp.F90 -> ao_basis/dimensions_integrals
[165/343] F   : spread_dipole_mo.irp.F90 -> mo_one_e_ints/spread_dipole_mo
[166/343] F   : psi_energy_mono_elec.irp.F90 -> determinants/psi_energy_mono_elec
[167/343] F   : ezfio_interface.irp.F90 -> ezfio_interface.irp.o
[168/343] F   : pot_mo_ortho_canonical_ints.irp.F90 -> pot_mo_ortho_canonical_ints.irp.o
[169/343] F   : irp_locks.irp.F90 -> irp_locks.irp.o
[170/343] F   : map_functions.irp.F90 -> map_functions.irp.o
[171/343] F   : grid_becke_per_atom.irp.F90 -> grid_becke_per_atom.irp.o
[172/343] F   : pot_mo_pseudo_ints.irp.F90 -> mo_one_e_ints/pot_mo_pseudo_ints
[173/343] F   : mo_in_r.irp.F90 -> dft_utils_in_r/mo_in_r
[174/343] F   : aos.irp.F90 -> aos.irp.o
[175/343] F   : ec_scan.irp.F90 -> ec_scan.irp.o
[176/343] F   : ks_enery.irp.F90 -> ks_enery.irp.o
[177/343] F   : track_orb.irp.F90 -> mo_basis/track_orb
[178/343] F   : ao_one_e_ints.irp.F90 -> ao_one_e_ints/ao_one_e_ints
[179/343] F   : spherical_to_cartesian.irp.F90 -> ao_basis/spherical_to_cartesian
[180/343] F   : mos.irp.F90 -> mo_basis/mos
[181/343] F   : two_e_integrals.irp.F90 -> two_e_integrals.irp.o
[182/343] F   : pot_mo_ortho_canonical_ints.irp.F90 -> mo_guess/pot_mo_ortho_canonical_ints
[183/343] F   : ec_scan.irp.F90 -> dft_utils_one_e/ec_scan
[184/343] F   : filter_connected.irp.F90 -> filter_connected.irp.o
[185/343] F   : kin_mo_ints.irp.F90 -> kin_mo_ints.irp.o
[186/343] F   : map_integrals_erf.irp.F90 -> map_integrals_erf.irp.o
[187/343] F   : integration_radial.irp.F90 -> integration_radial.irp.o
[188/343] F   : zmq.irp.F90 -> zmq.irp.o
[189/343] F   : diis.irp.F90 -> diis.irp.o
[190/343] F   : sr_lda.irp.F90 -> functionals/sr_lda
[191/343] F   : routines_save_integrals_erf.irp.F90 -> mo_two_e_erf_ints/routines_save_integrals_erf
[192/343] F   : none.irp.F90 -> functionals/none
[193/343] F   : map_functions.irp.F90 -> utils/map_functions
[194/343] F   : ints_erf_3_index.irp.F90 -> mo_two_e_erf_ints/ints_erf_3_index
[195/343] F   : integration_radial.irp.F90 -> becke_numerical_grid/integration_radial
[196/343] F   : pot_mo_ints.irp.F90 -> pot_mo_ints.irp.o
[197/343] F   : huckel.irp.F90 -> huckel.irp.o
[198/343] F   : aos_in_r.irp.F90 -> aos_in_r.irp.o
[199/343] F   : sort.irp.F90 -> utils/sort
[200/343] F   : output.irp.F90 -> output.irp.o
[201/343] F   : kin_mo_ints.irp.F90 -> mo_one_e_ints/kin_mo_ints
[202/343] F   : angular_integration.irp.F90 -> utils/angular_integration
[203/343] F   : sr_coulomb.irp.F90 -> dft_utils_one_e/sr_coulomb
[204/343] F   : ezfio_interface.irp.F90 -> becke_numerical_grid/ezfio_interface
[205/343] F   : pot_mo_ints.irp.F90 -> mo_one_e_ints/pot_mo_ints
[206/343] F   : ao_ortho_canonical.irp.F90 -> ao_one_e_ints/ao_ortho_canonical
[207/343] F   : ezfio_interface.irp.F90 -> density_for_dft/ezfio_interface
[208/343] F   : one_e_energy_dft.irp.F90 -> dft_utils_one_e/one_e_energy_dft
[209/343] F   : ezfio_interface.irp.F90 -> mo_two_e_ints/ezfio_interface
[210/343] F   : mo_one_e_ints.irp.F90 -> mo_one_e_ints/mo_one_e_ints
[211/343] F   : ezfio_interface.irp.F90 -> electrons/ezfio_interface
[212/343] F   : map_integrals_erf.irp.F90 -> mo_two_e_erf_ints/map_integrals_erf
[213/343] F   : ezfio_interface.irp.F90 -> ao_one_e_ints/ezfio_interface
[214/343] F   : ezfio_interface.irp.F90 -> ao_two_e_ints/ezfio_interface
[215/343] F   : filter_connected.irp.F90 -> determinants/filter_connected
[216/343] F   : ezfio_interface.irp.F90 -> nuclei/ezfio_interface
[217/343] F   : ezfio_interface.irp.F90 -> scf_utils/ezfio_interface
[218/343] F   : aos_transp.irp.F90 -> aos_transp.irp.o
[219/343] F   : ezfio_interface.irp.F90 -> mo_one_e_ints/ezfio_interface
[220/343] F   : h_apply.irp.F90 -> h_apply.irp.o
[221/343] F   : put_get.irp.F90 -> put_get.irp.o
[222/343] F   : providers_ao_erf.irp.F90 -> providers_ao_erf.irp.o
[223/343] F   : huckel.irp.F90 -> scf_utils/huckel
[224/343] F   : map_integrals.irp.F90 -> map_integrals.irp.o
[225/343] F   : find_hole.irp.F90 -> bitmask/find_hole
[226/343] F   : aos.irp.F90 -> ao_basis/aos
[227/343] F   : pot_functionals.irp.F90 -> pot_functionals.irp.o
[228/343] F   : ezfio_interface.irp.F90 -> aux_quantities/ezfio_interface
[229/343] F   : mpi.irp.F90 -> mpi.irp.o
[230/343] F   : ezfio_interface.irp.F90 -> ezfio_interface.irp.o
[231/343] F   : mo_class.irp.F90 -> mo_class.irp.o
[232/343] F   : lda.irp.F90 -> functionals/lda
[233/343] F   : mpi.irp.F90 -> bitmask/mpi
[234/343] F   : ezfio_interface.irp.F90 -> determinants/ezfio_interface
[235/343] F   : integrals_in_map_slave.irp.F90 -> integrals_in_map_slave.irp.o
[236/343] F   : ezfio_interface.irp.F90 -> ao_basis/ezfio_interface
[237/343] F   : ezfio_interface.irp.F90 -> pseudo/ezfio_interface
[238/343] F   : aos_transp.irp.F90 -> ao_basis/aos_transp
[239/343] F   : ezfio_interface.irp.F90 -> mo_two_e_erf_ints/ezfio_interface
[240/343] F   : nuclei.irp.F90 -> nuclei.irp.o
[241/343] F   : map_integrals_erf.irp.F90 -> ao_two_e_erf_ints/map_integrals_erf
[242/343] F   : ezfio_interface.irp.F90 -> ezfio_interface.irp.o
[243/343] F   : integrals_in_map_slave.irp.F90 -> ao_two_e_ints/integrals_in_map_slave
[244/343] F   : step_function_becke.irp.F90 -> becke_numerical_grid/step_function_becke
[245/343] F   : fock_diag.irp.F90 -> determinants/fock_diag
[246/343] F   : map_integrals.irp.F90 -> mo_two_e_ints/map_integrals
[247/343] F   : inertia.irp.F90 -> nuclei/inertia
[248/343] F   : four_idx_novvvv.irp.F90 -> mo_two_e_ints/four_idx_novvvv
[249/343] F   : pot_ao_erf_ints.irp.F90 -> ao_one_e_ints/pot_ao_erf_ints
[250/343] F   : utils.irp.F90 -> mo_basis/utils
[251/343] F   : mu_erf_dft.irp.F90 -> dft_utils_one_e/mu_erf_dft
[252/343] F   : density_for_dft.irp.F90 -> density_for_dft/density_for_dft
[253/343] F   : spread_dipole_ao.irp.F90 -> ao_one_e_ints/spread_dipole_ao
[254/343] F   : bitmasks.irp.F90 -> bitmask/bitmasks
[255/343] F   : pot_ao_pseudo_ints.irp.F90 -> ao_one_e_ints/pot_ao_pseudo_ints
[256/343] F   : kin_ao_ints.irp.F90 -> ao_one_e_ints/kin_ao_ints
[257/343] F   : core_quantities_erf.irp.F90 -> mo_two_e_erf_ints/core_quantities_erf
[258/343] F   : ao_in_r.irp.F90 -> dft_utils_in_r/ao_in_r
[259/343] F   : ezfio_interface.irp.F90 -> ao_two_e_erf_ints/ezfio_interface
[260/343] F   : connected_to_ref.irp.F90 -> connected_to_ref.irp.o
[261/343] F   : ao_overlap.irp.F90 -> ao_one_e_ints/ao_overlap
[262/343] F   : core_quantities.irp.F90 -> core_quantities.irp.o
[263/343] F   : mo_class.irp.F90 -> mo_basis/mo_class
[264/343] F   : transpose.irp.F90 -> transpose.irp.o
[265/343] F   : fock_matrix.irp.F90 -> fock_matrix.irp.o
[266/343] F   : output.irp.F90 -> ezfio_files/output
[267/343] F   : lock.irp.F90 -> lock.irp.o
[268/343] F   : mo_ortho_lowdin.irp.F90 -> mo_ortho_lowdin.irp.o
[269/343] F   : ezfio_interface.irp.F90 -> dft_keywords/ezfio_interface
[270/343] F   : transpose.irp.F90 -> utils/transpose
[271/343] F   : memory.irp.F90 -> utils/memory
[272/343] F   : aos_in_r.irp.F90 -> ao_basis/aos_in_r
[273/343] F   : pot_mo_ortho_lowdin_ints.irp.F90 -> mo_guess/pot_mo_ortho_lowdin_ints
[274/343] F   : core_inact_act_virt.irp.F90 -> bitmask/core_inact_act_virt
[275/343] F   : two_e_integrals_erf.irp.F90 -> ao_two_e_erf_ints/two_e_integrals_erf
[276/343] F   : ezfio.irp.F90 -> ezfio_files/ezfio
[277/343] F   : determinants.irp.F90 -> determinants.irp.o
[278/343] F   : grid_becke.irp.F90 -> grid_becke.irp.o
[279/343] F   : pot_general.irp.F90 -> pot_general.irp.o
[280/343] F   : scf_density_matrix_ao.irp.F90 -> scf_density_matrix_ao.irp.o
[281/343] F   : mo_ortho_lowdin.irp.F90 -> mo_guess/mo_ortho_lowdin
[282/343] F   : slater_rules.irp.F90 -> slater_rules.irp.o
[283/343] F   : core_quantities.irp.F90 -> mo_two_e_ints/core_quantities
[284/343] F   : diagonalize_fock.irp.F90 -> scf_utils/diagonalize_fock
[285/343] F   : pot_ao_ints.irp.F90 -> ao_one_e_ints/pot_ao_ints
[286/343] F   : create_excitations.irp.F90 -> determinants/create_excitations
[287/343] F   : prune_wf.irp.F90 -> determinants/prune_wf
[288/343] F   : utils.irp.F90 -> determinants/utils
[289/343] F   : nuclei.irp.F90 -> nuclei/nuclei
[290/343] F   : effective_pot.irp.F90 -> dft_utils_one_e/effective_pot
[291/343] F   : example.irp.F90 -> determinants/example
[292/343] F   : pbe.irp.F90 -> functionals/pbe
[293/343] F   : example.irp.F90 -> becke_numerical_grid/example
[294/343] F   : grid_becke_vector.irp.F90 -> becke_numerical_grid/grid_becke_vector
[295/343] F   : ks_enery.irp.F90 -> ks_enery
[296/343] F   : mo_bi_integrals_erf.irp.F90 -> mo_two_e_erf_ints/mo_bi_integrals_erf
[297/343] F   : diis.irp.F90 -> scf_utils/diis
[298/343] F   : roothaan_hall_scf.irp.F90 -> scf_utils/roothaan_hall_scf
[299/343] F   : grid_becke_per_atom.irp.F90 -> becke_numerical_grid/grid_becke_per_atom
[300/343] F   : fock_matrix_ks.irp.F90 -> fock_matrix_ks
[301/343] F   : psi_cas.irp.F90 -> determinants/psi_cas
[302/343] F   : connected_to_ref.irp.F90 -> determinants/connected_to_ref
[303/343] F   : pot_functionals.irp.F90 -> pot_functionals
[304/343] F   : sr_pbe.irp.F90 -> sr_pbe.irp.o
[305/343] F   : scf_density_matrix_ao.irp.F90 -> scf_utils/scf_density_matrix_ao
[306/343] F   : lock.irp.F90 -> ezfio_files/lock
[307/343] F   : single_excitations.irp.F90 -> single_excitations.irp.o
[308/343] F   : dm_in_r.irp.F90 -> dft_utils_in_r/dm_in_r
[309/343] F   : e_xc_general.irp.F90 -> dft_one_e/e_xc_general
[310/343] F   : routines_save_integrals_erf.irp.F90 -> routines_save_integrals_erf.irp.o
[311/343] F   : utils.irp.F90 -> utils.irp.o
[312/343] F   : routines_save_integrals_erf.irp.F90 -> ao_two_e_erf_ints/routines_save_integrals_erf
[313/343] F   : grid_becke.irp.F90 -> becke_numerical_grid/grid_becke
[314/343] F   : single_excitation_two_e.irp.F90 -> determinants/single_excitation_two_e
[315/343] F   : h_apply.irp.F90 -> determinants/h_apply
[316/343] F   : map_integrals.irp.F90 -> ao_two_e_ints/map_integrals
[317/343] F   : ref_bitmask.irp.F90 -> ref_bitmask.irp.o
[318/343] F   : fock_matrix.irp.F90 -> scf_utils/fock_matrix
[319/343] F   : providers_ao_erf.irp.F90 -> ao_two_e_erf_ints/providers_ao_erf
[320/343] F   : density_matrix.irp.F90 -> determinants/density_matrix
[321/343] F   : occ_pattern.irp.F90 -> determinants/occ_pattern
[322/343] F   : energy.irp.F90 -> determinants/energy
[323/343] F   : slater_rules_wee_mono.irp.F90 -> determinants/slater_rules_wee_mono
[324/343] F   : zmq.irp.F90 -> determinants/zmq
[325/343] F   : linear_algebra.irp.F90 -> linear_algebra.irp.o
[326/343] F   : mo_bi_integrals.irp.F90 -> mo_two_e_ints/mo_bi_integrals
[327/343] F   : ref_bitmask.irp.F90 -> determinants/ref_bitmask
[328/343] F   : damping_scf.irp.F90 -> scf_utils/damping_scf
[329/343] F   : spindeterminants.irp.F90 -> determinants/spindeterminants
[330/343] F   : put_get.irp.F90 -> zmq/put_get
[331/343] F   : s2.irp.F90 -> determinants/s2
[332/343] F   : single_excitations.irp.F90 -> determinants/single_excitations
[333/343] F   : two_e_integrals.irp.F90 -> ao_two_e_ints/two_e_integrals
[334/343] F   : utils.irp.F90 -> zmq/utils
[335/343] F   : linear_algebra.irp.F90 -> utils/linear_algebra
[336/343] F   : determinants.irp.F90 -> determinants/determinants
[337/343] F   : slater_rules.irp.F90 -> determinants/slater_rules
[338/343] F   : sr_pbe.irp.F90 -> functionals/sr_pbe
[339/343] F   : pot_general.irp.F90 -> dft_one_e/pot_general
[340/343] F   : irp_touches.irp.F90 -> irp_touches.irp.o
[341/343] F   : ks_scf.irp.F90 -> ks_scf.irp.o
[342/343] Link: irpf90.a
[343/343] Link: ks_scf
[236/256] Running IRPF90 for cisd
[237/256] Create all the binaries from fci
[1/365] F   : scf.irp.module.F90 -> scf.irp.module.o
[2/365] F   : fci.irp.module.F90 -> fci.irp.module.o
[3/365] F   : bitmasks_module.f90 -> bitmasks_module.o
[4/365] F   : pt2.irp.module.F90 -> pt2.irp.module.o
[5/365] F   : f77_zmq_module.f90 -> f77_zmq_module.o
[6/365] F   : c_functions.f90 -> c_functions.o
[7/365] C   : c_funcs.c -> c_funcs.o
[8/365] F   : selection_types.f90 -> selection_types.o
[9/365] C   : fortran_mmap.c -> fortran_mmap.o
[10/365] F   : mmap.f90 -> mmap.o
[11/365] F   : map_module.f90 -> map_module.o
[12/365] F   : pseudopot.f90 -> pseudopot.o
[13/365] F   : prune_wf.irp.F90 -> prune_wf.irp.o
[14/365] F   : pot_mo_pseudo_ints.irp.F90 -> pot_mo_pseudo_ints.irp.o
[15/365] F   : io.irp.F90 -> io.irp.o
[16/365] F   : ezfio_interface.irp.F90 -> ezfio_interface.irp.o
[17/365] F   : atomic_radii.irp.F90 -> atomic_radii.irp.o
[18/365] F   : ezfio_interface.irp.F90 -> ezfio_interface.irp.o
[19/365] F   : environment.irp.F90 -> environment.irp.o
[20/365] F   : selectors.irp.F90 -> selectors.irp.o
[21/365] F   : fock_matrix_hf.irp.F90 -> fock_matrix_hf.irp.o
[22/365] F   : get_unit_and_open.irp.F90 -> get_unit_and_open.irp.o
[23/365] F   : angular_integration.irp.F90 -> angular_integration.irp.o
[24/365] F   : slater_rules_wee_mono.irp.F90 -> slater_rules_wee_mono.irp.o
[25/365] F   : mo_overlap.irp.F90 -> mo_overlap.irp.o
[26/365] F   : energy.irp.F90 -> energy.irp.o
[27/365] F   : diagonalization_hs2_dressed.irp.F90 -> diagonalization_hs2_dressed.irp.o
[28/365] F   : mo_bi_integrals.irp.F90 -> mo_bi_integrals.irp.o
[29/365] F   : spread_dipole_ao.irp.F90 -> spread_dipole_ao.irp.o
[30/365] F   : h_core_guess_routine.irp.F90 -> h_core_guess_routine.irp.o
[31/365] F   : iterations.irp.F90 -> iterations.irp.o
[32/365] F   : var_pt2_ratio_provider.irp.F90 -> var_pt2_ratio_provider.irp.o
[33/365] F   : zmq.irp.F90 -> zmq.irp.o
[34/365] F   : map_integrals.irp.F90 -> map_integrals.irp.o
[35/365] F   : need.irp.F90 -> need.irp.o
[36/365] F   : ezfio_interface.irp.F90 -> ezfio_interface.irp.o
[37/365] F   : perturbation.irp.F90 -> perturbation.irp.o
[38/365] F   : ezfio_interface.irp.F90 -> ezfio_interface.irp.o
[39/365] F   : u0_h_u0.irp.F90 -> u0_h_u0.irp.o
[40/365] F   : example.irp.F90 -> example.irp.o
[41/365] F   : compute_orb_range_omp.irp.F90 -> compute_orb_range_omp.irp.o
[42/365] F   : one_e_integration.irp.F90 -> one_e_integration.irp.o
[43/365] F   : create_excitations.irp.F90 -> create_excitations.irp.o
[44/365] F   : energy.irp.F90 -> energy.irp.o
[45/365] F   : update_2rdm.irp.F90 -> update_2rdm.irp.o
[46/365] F   : integrals_3_index.irp.F90 -> integrals_3_index.irp.o
[47/365] F   : utils.irp.F90 -> utils.irp.o
[48/365] F   : huckel.irp.F90 -> huckel.irp.o
[49/365] F   : determinants_bitmasks.irp.F90 -> determinants_bitmasks.irp.o
[50/365] F   : mo_one_e_ints.irp.F90 -> mo_one_e_ints.irp.o
[51/365] F   : ezfio_interface.irp.F90 -> ezfio_interface.irp.o
[52/365] F   : sort.irp.F90 -> sort.irp.o
[53/365] F   : orb_range_routines_omp.irp.F90 -> orb_range_routines_omp.irp.o
[54/365] F   : ao_ortho_canonical.irp.F90 -> ao_ortho_canonical.irp.o
[55/365] F   : ezfio_interface.irp.F90 -> mo_basis/ezfio_interface
[56/365] F   : ezfio_interface.irp.F90 -> ezfio_interface.irp.o
[57/365] F   : diagonalize_ci.irp.F90 -> diagonalize_ci.irp.o
[58/365] F   : pert_single.irp.F90 -> pert_single.irp.o
[59/365] F   : sort_dets_ab.irp.F90 -> sort_dets_ab.irp.o
[60/365] F   : roothaan_hall_scf.irp.F90 -> roothaan_hall_scf.irp.o
[61/365] F   : electrons.irp.F90 -> electrons.irp.o
[62/365] F   : selectors.irp.F90 -> selectors.irp.o
[63/365] F   : pot_ao_erf_ints.irp.F90 -> pot_ao_erf_ints.irp.o
[64/365] F   : get_unit_and_open.irp.F90 -> ezfio_files/get_unit_and_open
[65/365] F   : pert_single.irp.F90 -> perturbation/pert_single
[66/365] F   : bitmask_cas_routines.irp.F90 -> bitmask_cas_routines.irp.o
[67/365] F   : spread_dipole_mo.irp.F90 -> spread_dipole_mo.irp.o
[68/365] F   : example.irp.F90 -> example.irp.o
[69/365] F   : pt2_stoch_routines.irp.F90 -> pt2_stoch_routines.irp.o
[70/365] F   : hf_energy.irp.F90 -> hf_energy.irp.o
[71/365] F   : scf_density_matrix_ao.irp.F90 -> scf_density_matrix_ao.irp.o
[72/365] F   : pot_ao_pseudo_ints.irp.F90 -> pot_ao_pseudo_ints.irp.o
[73/365] F   : extrapolation.irp.F90 -> extrapolation.irp.o
[74/365] F   : input.irp.F90 -> input.irp.o
[75/365] F   : single_excitations.irp.F90 -> single_excitations.irp.o
[76/365] F   : ao_overlap.irp.F90 -> ao_overlap.irp.o
[77/365] F   : one_e_integration.irp.F90 -> utils/one_e_integration
[78/365] F   : psi_cas.irp.F90 -> psi_cas.irp.o
[79/365] F   : diagonalize_fock.irp.F90 -> diagonalize_fock.irp.o
[80/365] F   : inertia.irp.F90 -> inertia.irp.o
[81/365] F   : spindeterminants.irp.F90 -> spindeterminants.irp.o
[82/365] F   : ezfio_interface.irp.F90 -> ezfio_interface.irp.o
[83/365] F   : ao_to_mo.irp.F90 -> ao_to_mo.irp.o
[84/365] F   : mos.irp.F90 -> mos.irp.o
[85/365] F   : mpi.irp.F90 -> mpi.irp.o
[86/365] F   : compute_orb_range.irp.F90 -> compute_orb_range.irp.o
[87/365] F   : core_inact_act_virt.irp.F90 -> core_inact_act_virt.irp.o
[88/365] F   : all_states_2_rdm.irp.F90 -> all_states_2_rdm.irp.o
[89/365] F   : compute.irp.F90 -> compute.irp.o
[90/365] F   : memory.irp.F90 -> memory.irp.o
[91/365] F   : orthonormalize.irp.F90 -> orthonormalize.irp.o
[92/365] F   : ezfio_interface.irp.F90 -> ezfio_interface.irp.o
[93/365] F   : davidson_parallel.irp.F90 -> davidson_parallel.irp.o
[94/365] F   : h_core_guess_routine.irp.F90 -> mo_guess/h_core_guess_routine
[95/365] F   : compute_all_states.irp.F90 -> compute_all_states.irp.o
[96/365] F   : kin_ao_ints.irp.F90 -> kin_ao_ints.irp.o
[97/365] F   : exc_max.irp.F90 -> exc_max.irp.o
[98/365] F   : qp_stop.irp.F90 -> qp_stop.irp.o
[99/365] F   : ezfio.irp.F90 -> ezfio.irp.o
[100/365] F   : extrapolation.irp.F90 -> utils/extrapolation
[101/365] F   : dimensions_integrals.irp.F90 -> dimensions_integrals.irp.o
[102/365] F   : ezfio_interface.irp.F90 -> ezfio_interface.irp.o
[103/365] F   : mpi.irp.F90 -> mpi/mpi
[104/365] F   : psi_energy_mono_elec.irp.F90 -> psi_energy_mono_elec.irp.o
[105/365] F   : modify_bitmasks.irp.F90 -> modify_bitmasks.irp.o
[106/365] F   : ezfio_interface.irp.F90 -> ezfio_interface.irp.o
[107/365] F   : run_pt2_slave.irp.F90 -> run_pt2_slave.irp.o
[108/365] F   : exc_max.irp.F90 -> perturbation/exc_max
[109/365] F   : print_extrapolation.irp.F90 -> print_extrapolation.irp.o
[110/365] F   : selection.irp.F90 -> selection.irp.o
[111/365] F   : damping_scf.irp.F90 -> damping_scf.irp.o
[112/365] F   : orb_range_routines.irp.F90 -> orb_range_routines.irp.o
[113/365] F   : bitmasks.irp.F90 -> bitmasks.irp.o
[114/365] F   : var_pt2_ratio_provider.irp.F90 -> perturbation/var_pt2_ratio_provider
[115/365] F   : integrals_3_index.irp.F90 -> mo_two_e_ints/integrals_3_index
[116/365] F   : electrons.irp.F90 -> electrons/electrons
[117/365] F   : qp_stop.irp.F90 -> ezfio_files/qp_stop
[118/365] F   : pot_mo_ortho_lowdin_ints.irp.F90 -> pot_mo_ortho_lowdin_ints.irp.o
[119/365] F   : track_orb.irp.F90 -> track_orb.irp.o
[120/365] F   : pt2_equations.irp.F90 -> pt2_equations.irp.o
[121/365] F   : generators.irp.F90 -> generators.irp.o
[122/365] F   : all_2rdm_routines.irp.F90 -> all_2rdm_routines.irp.o
[123/365] F   : atomic_radii.irp.F90 -> nuclei/atomic_radii
[124/365] F   : four_idx_novvvv.irp.F90 -> four_idx_novvvv.irp.o
[125/365] F   : run_selection_slave.irp.F90 -> run_selection_slave.irp.o
[126/365] F   : determinants_bitmasks.irp.F90 -> determinants/determinants_bitmasks
[127/365] F   : s2.irp.F90 -> s2.irp.o
[128/365] F   : example.irp.F90 -> bitmask/example
[129/365] F   : utils.irp.F90 -> utils.irp.o
[130/365] F   : sort_dets_ab.irp.F90 -> determinants/sort_dets_ab
[131/365] F   : orb_range.irp.F90 -> orb_range.irp.o
[132/365] F   : pert_rdm_providers.irp.F90 -> pert_rdm_providers.irp.o
[133/365] F   : bitmasks_routines.irp.F90 -> bitmasks_routines.irp.o
[134/365] F   : ezfio_interface.irp.F90 -> ezfio_interface.irp.o
[135/365] F   : orb_range_omp.irp.F90 -> orb_range_omp.irp.o
[136/365] F   : spherical_to_cartesian.irp.F90 -> spherical_to_cartesian.irp.o
[137/365] F   : two_rdm.irp.F90 -> two_rdm.irp.o
[138/365] F   : ezfio_interface.irp.F90 -> ezfio_interface.irp.o
[139/365] F   : compute.irp.F90 -> two_body_rdm/compute
[140/365] F   : single_excitation_two_e.irp.F90 -> single_excitation_two_e.irp.o
[141/365] F   : modify_bitmasks.irp.F90 -> bitmask/modify_bitmasks
[142/365] F   : ao_one_e_ints.irp.F90 -> ao_one_e_ints.irp.o
[143/365] F   : bitmask_cas_routines.irp.F90 -> bitmask/bitmask_cas_routines
[144/365] F   : compute_orb_range.irp.F90 -> two_body_rdm/compute_orb_range
[145/365] F   : bitmasks_routines.irp.F90 -> bitmask/bitmasks_routines
[146/365] F   : mo_overlap.irp.F90 -> mo_one_e_ints/mo_overlap
[147/365] F   : single_excitations.irp.F90 -> determinants/single_excitations
[148/365] F   : compute_all_states.irp.F90 -> two_body_rdm/compute_all_states
[149/365] F   : orthonormalize.irp.F90 -> mo_one_e_ints/orthonormalize
[150/365] F   : pot_ao_ints.irp.F90 -> pot_ao_ints.irp.o
[151/365] F   : selection_buffer.irp.F90 -> selection_buffer.irp.o
[152/365] F   : ao_to_mo.irp.F90 -> mo_one_e_ints/ao_to_mo
[153/365] F   : dimensions_integrals.irp.F90 -> ao_basis/dimensions_integrals
[154/365] F   : pot_mo_ortho_canonical_ints.irp.F90 -> pot_mo_ortho_canonical_ints.irp.o
[155/365] F   : ezfio_interface.irp.F90 -> ezfio_interface.irp.o
[156/365] F   : mos_in_r.irp.F90 -> mos_in_r.irp.o
[157/365] F   : scf_density_matrix_ao.irp.F90 -> scf_utils/scf_density_matrix_ao
[158/365] F   : density_matrix.irp.F90 -> density_matrix.irp.o
[159/365] F   : compute_orb_range_omp.irp.F90 -> two_body_rdm/compute_orb_range_omp
[160/365] F   : huckel.irp.F90 -> scf_utils/huckel
[161/365] F   : pot_mo_pseudo_ints.irp.F90 -> mo_one_e_ints/pot_mo_pseudo_ints
[162/365] F   : spread_dipole_mo.irp.F90 -> mo_one_e_ints/spread_dipole_mo
[163/365] F   : pot_mo_ortho_canonical_ints.irp.F90 -> mo_guess/pot_mo_ortho_canonical_ints
[164/365] F   : zmq_selection.irp.F90 -> zmq_selection.irp.o
[165/365] F   : lock_2rdm.irp.F90 -> lock_2rdm.irp.o
[166/365] F   : aos.irp.F90 -> aos.irp.o
[167/365] F   : psi_energy_mono_elec.irp.F90 -> determinants/psi_energy_mono_elec
[168/365] F   : ezfio_interface.irp.F90 -> ezfio_interface.irp.o
[169/365] F   : track_orb.irp.F90 -> mo_basis/track_orb
[170/365] F   : mos_in_r.irp.F90 -> mo_basis/mos_in_r
[171/365] F   : map_functions.irp.F90 -> map_functions.irp.o
[172/365] F   : single_excitation_two_e.irp.F90 -> determinants/single_excitation_two_e
[173/365] F   : update_2rdm.irp.F90 -> cipsi/update_2rdm
[174/365] F   : ao_one_e_ints.irp.F90 -> ao_one_e_ints/ao_one_e_ints
[175/365] F   : lock_2rdm.irp.F90 -> cipsi/lock_2rdm
[176/365] F   : ezfio_interface.irp.F90 -> hartree_fock/ezfio_interface
[177/365] F   : zmq.irp.F90 -> zmq.irp.o
[178/365] F   : core_quantities.irp.F90 -> core_quantities.irp.o
[179/365] F   : two_e_integrals.irp.F90 -> two_e_integrals.irp.o
[180/365] F   : e_corr_selectors.irp.F90 -> e_corr_selectors.irp.o
[181/365] F   : diis.irp.F90 -> diis.irp.o
[182/365] F   : stochastic_cipsi.irp.F90 -> stochastic_cipsi.irp.o
[183/365] F   : filter_connected.irp.F90 -> filter_connected.irp.o
[184/365] F   : kin_mo_ints.irp.F90 -> kin_mo_ints.irp.o
[185/365] F   : occ_pattern.irp.F90 -> occ_pattern.irp.o
[186/365] F   : slave_cipsi.irp.F90 -> slave_cipsi.irp.o
[187/365] F   : fock_matrix.irp.F90 -> fock_matrix.irp.o
[188/365] F   : pot_mo_ints.irp.F90 -> pot_mo_ints.irp.o
[189/365] F   : all_states_routines.irp.F90 -> all_states_routines.irp.o
[190/365] F   : kin_mo_ints.irp.F90 -> mo_one_e_ints/kin_mo_ints
[191/365] F   : aos_transp.irp.F90 -> aos_transp.irp.o
[192/365] F   : map_functions.irp.F90 -> utils/map_functions
[193/365] F   : spherical_to_cartesian.irp.F90 -> ao_basis/spherical_to_cartesian
[194/365] F   : diagonalize_fock.irp.F90 -> scf_utils/diagonalize_fock
[195/365] F   : mo_one_e_ints.irp.F90 -> mo_one_e_ints/mo_one_e_ints
[196/365] F   : aos_in_r.irp.F90 -> aos_in_r.irp.o
[197/365] F   : h_apply.irp.F90 -> h_apply.irp.o
[198/365] F   : diis.irp.F90 -> scf_utils/diis
[199/365] F   : ezfio_interface.irp.F90 -> ezfio_interface.irp.o
[200/365] F   : find_hole.irp.F90 -> find_hole.irp.o
[201/365] F   : ao_ortho_canonical.irp.F90 -> ao_one_e_ints/ao_ortho_canonical
[202/365] F   : put_get.irp.F90 -> put_get.irp.o
[203/365] F   : selection_buffer.irp.F90 -> cipsi/selection_buffer
[204/365] F   : mos.irp.F90 -> mo_basis/mos
[205/365] F   : filter_connected.irp.F90 -> determinants/filter_connected
[206/365] F   : selection.irp.F90 -> selection.irp.o
[207/365] F   : mpi.irp.F90 -> mpi.irp.o
[208/365] F   : parameters.irp.F90 -> parameters.irp.o
[209/365] F   : ezfio_interface.irp.F90 -> ezfio_interface.irp.o
[210/365] F   : find_hole.irp.F90 -> bitmask/find_hole
[211/365] F   : mpi.irp.F90 -> bitmask/mpi
[212/365] F   : fock_diag.irp.F90 -> fock_diag.irp.o
[213/365] F   : null_dressing_vector.irp.F90 -> null_dressing_vector.irp.o
[214/365] F   : mo_class.irp.F90 -> mo_class.irp.o
[215/365] F   : class.irp.F90 -> class.irp.o
[216/365] F   : pot_mo_ints.irp.F90 -> mo_one_e_ints/pot_mo_ints
[217/365] F   : print_summary.irp.F90 -> print_summary.irp.o
[218/365] F   : integrals_in_map_slave.irp.F90 -> integrals_in_map_slave.irp.o
[219/365] F   : ezfio_interface.irp.F90 -> ezfio_interface
[220/365] F   : aos_transp.irp.F90 -> ao_basis/aos_transp
[221/365] F   : angular_integration.irp.F90 -> utils/angular_integration
[222/365] F   : class.irp.F90 -> class
[223/365] F   : connected_to_ref.irp.F90 -> connected_to_ref.irp.o
[224/365] F   : gauss_legendre.irp.F90 -> gauss_legendre.irp.o
[225/365] F   : cipsi.irp.F90 -> cipsi.irp.o
[226/365] F   : output.irp.F90 -> output.irp.o
[227/365] F   : transpose.irp.F90 -> transpose.irp.o
[228/365] F   : nuclei.irp.F90 -> nuclei.irp.o
[229/365] F   : fock_diag.irp.F90 -> determinants/fock_diag
[230/365] F   : irp_locks.irp.F90 -> irp_locks.irp.o
[231/365] F   : pt2_equations.irp.F90 -> perturbation/pt2_equations
[232/365] F   : ezfio_interface.irp.F90 -> ao_two_e_ints/ezfio_interface
[233/365] F   : gauss_legendre.irp.F90 -> ao_two_e_ints/gauss_legendre
[234/365] F   : ezfio_interface.irp.F90 -> electrons/ezfio_interface
[235/365] F   : ezfio_interface.irp.F90 -> ao_one_e_ints/ezfio_interface
[236/365] F   : aos.irp.F90 -> ao_basis/aos
[237/365] F   : io.irp.F90 -> iterations/io
[238/365] F   : hf_energy.irp.F90 -> hartree_fock/hf_energy
[239/365] F   : ezfio_interface.irp.F90 -> mo_two_e_ints/ezfio_interface
[240/365] F   : print_summary.irp.F90 -> iterations/print_summary
[241/365] F   : ezfio_interface.irp.F90 -> nuclei/ezfio_interface
[242/365] F   : input.irp.F90 -> davidson/input
[243/365] F   : roothaan_hall_scf.irp.F90 -> scf_utils/roothaan_hall_scf
[244/365] F   : pot_ao_erf_ints.irp.F90 -> ao_one_e_ints/pot_ao_erf_ints
[245/365] F   : ezfio_interface.irp.F90 -> cipsi/ezfio_interface
[246/365] F   : inertia.irp.F90 -> nuclei/inertia
[247/365] F   : ezfio_interface.irp.F90 -> mo_one_e_ints/ezfio_interface
[248/365] F   : ezfio_interface.irp.F90 -> determinants/ezfio_interface
[249/365] F   : ezfio_interface.irp.F90 -> perturbation/ezfio_interface
[250/365] F   : ezfio_interface.irp.F90 -> scf_utils/ezfio_interface
[251/365] F   : spread_dipole_ao.irp.F90 -> ao_one_e_ints/spread_dipole_ao
[252/365] F   : kin_ao_ints.irp.F90 -> ao_one_e_ints/kin_ao_ints
[253/365] F   : utils.irp.F90 -> mo_basis/utils
[254/365] F   : core_inact_act_virt.irp.F90 -> bitmask/core_inact_act_virt
[255/365] F   : core_quantities.irp.F90 -> mo_two_e_ints/core_quantities
[256/365] F   : bitmasks.irp.F90 -> bitmask/bitmasks
[257/365] F   : ao_overlap.irp.F90 -> ao_one_e_ints/ao_overlap
[258/365] F   : mo_class.irp.F90 -> mo_basis/mo_class
[259/365] F   : output.irp.F90 -> ezfio_files/output
[260/365] F   : pot_ao_pseudo_ints.irp.F90 -> ao_one_e_ints/pot_ao_pseudo_ints
[261/365] F   : ezfio_interface.irp.F90 -> iterations/ezfio_interface
[262/365] F   : save_energy.irp.F90 -> save_energy.irp.o
[263/365] F   : ezfio_interface.irp.F90 -> ezfio_interface.irp.o
[264/365] F   : transpose.irp.F90 -> utils/transpose
[265/365] F   : print_e_components.irp.F90 -> print_e_components.irp.o
[266/365] F   : determinants.irp.F90 -> determinants.irp.o
[267/365] F   : util.irp.F90 -> util.irp.o
[268/365] F   : save_energy.irp.F90 -> save_energy
[269/365] F   : ezfio_interface.irp.F90 -> ao_basis/ezfio_interface
[270/365] F   : mo_ortho_lowdin.irp.F90 -> mo_ortho_lowdin.irp.o
[271/365] F   : selectors.irp.F90 -> selectors_full/selectors
[272/365] F   : parameters.irp.F90 -> davidson/parameters
[273/365] F   : prune_wf.irp.F90 -> determinants/prune_wf
[274/365] F   : ezfio_interface.irp.F90 -> pseudo/ezfio_interface
[275/365] F   : ezfio_interface.irp.F90 -> davidson/ezfio_interface
[276/365] F   : print_e_components.irp.F90 -> davidson/print_e_components
[277/365] F   : pot_ao_ints.irp.F90 -> ao_one_e_ints/pot_ao_ints
[278/365] F   : aos_in_r.irp.F90 -> ao_basis/aos_in_r
[279/365] F   : environment.irp.F90 -> cipsi/environment
[280/365] F   : iterations.irp.F90 -> iterations/iterations
[281/365] F   : utils.irp.F90 -> determinants/utils
[282/365] F   : need.irp.F90 -> utils/need
[283/365] F   : energy.irp.F90 -> cipsi/energy
[284/365] F   : create_excitations.irp.F90 -> determinants/create_excitations
[285/365] F   : fock_matrix.irp.F90 -> scf_utils/fock_matrix
[286/365] F   : damping_scf.irp.F90 -> scf_utils/damping_scf
[287/365] F   : pt2_stoch_routines.irp.F90 -> cipsi/pt2_stoch_routines
FAILED: /home/mika/qp2/src/fci/IRPF90_temp/cipsi/pt2_stoch_routines.irp.o 
gfortran -ffree-line-length-none -I . -mavx -g -fPIC -fopenmp -I scf_utils/ -I utils/ -I iterations/ -I ao_two_e_ints/ -I mo_guess/ -I ezfio_files/ -I perturbation/ -I two_body_rdm/ -I hartree_fock/ -I davidson_undressed/ -I zmq/ -I davidson/ -I selectors_utils/ -I cipsi/ -I ao_one_e_ints/ -I mpi/ -I generators_full/ -I determinants/ -I mo_basis/ -I selectors_full/ -I pseudo/ -I mo_two_e_ints/ -I bitmask/ -I ao_basis/ -I electrons/ -I nuclei/ -I mo_one_e_ints/ -Ofast -mavx -c /home/mika/qp2/src/fci/IRPF90_temp/cipsi/pt2_stoch_routines.irp.F90 -o /home/mika/qp2/src/fci/IRPF90_temp/cipsi/pt2_stoch_routines.irp.o
/home/mika/qp2/src/fci/IRPF90_temp/cipsi/pt2_stoch_routines.irp.F90:1092:72:

 1080 |       if (zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',pt2_e0_denominator,size(pt2_e0_denominator)) == -1) then ! cipsi/pt2_stoch_routines.irp.f: 180
      |                                                          2              
......
 1092 |       if (zmq_put_dvector(zmq_to_qp_run_socket,1,'threshold_generators',threshold_generators,1) == -1) then ! cipsi/pt2_stoch_routines.irp.f: 192
      |                                                                        1
Error: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar)
[288/365] F   : print_extrapolation.irp.F90 -> iterations/print_extrapolation
[289/365] F   : example.irp.F90 -> determinants/example
[290/365] F   : nuclei.irp.F90 -> nuclei/nuclei
[291/365] F   : all_states_2_rdm.irp.F90 -> two_body_rdm/all_states_2_rdm
[292/365] F   : diagonalize_ci.irp.F90 -> davidson/diagonalize_ci
[293/365] F   : run_pt2_slave.irp.F90 -> cipsi/run_pt2_slave
[294/365] F   : generators.irp.F90 -> generators_full/generators
[295/365] F   : psi_cas.irp.F90 -> determinants/psi_cas
[296/365] F   : sort.irp.F90 -> utils/sort
[297/365] F   : diagonalization_hs2_dressed.irp.F90 -> davidson/diagonalization_hs2_dressed
[298/365] F   : perturbation.irp.F90 -> perturbation/perturbation
[299/365] F   : spindeterminants.irp.F90 -> determinants/spindeterminants
[300/365] F   : orb_range_routines_omp.irp.F90 -> two_body_rdm/orb_range_routines_omp
ninja: build stopped: subcommand failed.
[240/256] Running IRPF90 for hartree_fock
FAILED: /home/mika/qp2/src/fci/fci /home/mika/qp2/src/fci/pt2 
cd /home/mika/qp2/src/fci/IRPF90_temp ; ninja /home/mika/qp2/src/fci/fci /home/mika/qp2/src/fci/pt2 && for i in /home/mika/qp2/src/fci/fci /home/mika/qp2/src/fci/pt2 ; do [ -x $i ] && touch $i ; done
[242/256] Running IRPF90 for casscf
ninja: build stopped: subcommand failed.
FAILED: all 
ninja -f /home/mika/qp2/config/build.ninja
ninja: build stopped: subcommand failed.

Type mismatch

/users/m23005/scemama/qp2/src/mo_optimization/IRPF90_temp/my_providers.irp.F90:318:34:

  318 |   call hessian_list_opt(n_mo_dim, my_hessian_opt, h_f)         ! my_providers.irp.f: 103
      |                                  1
......
  472 |   call hessian_list_opt(n_mo_dim_act, dim_list_act_orb, list_act, my_hessian_list_opt, h_f) ! my_providers.irp.f: 139
      |                                      2
Error: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)).
[514/560] F   : u0_hs2_u0.irp.F90 -> davidson/u0_hs2_u0
ninja: build stopped: subcommand failed.

Bug Fix for Ms > 0

Check for Ms > 0 for the following two cases

NSOMO & 1 ==0
NSOMO & 1 == 1

IRPF90 using Hartree Fock error

After successfully installing all the dependencies, configuring with gfortran.cfg, and sourcing 'quantum_package.rc', I execute ninja and obtain the following error.

I noticed in the first version of quantum package there was a qp_module.py command available in the $QP_ROOT/scripts/module/ directory and with this command, one could install the hartree fock/Full CI binaries. This command is not present in qp2. Is this the reason why the build fails at the hartree fock step?

By the way I am using Ubuntu.

[1/3] /home/huber/src/qp2/scripts/compilation/qp_create_ninja update
[1/3] Compiling all modules
[1/72] rm -f /home/huber/src/qp2/src/cis/utils ; ln -sf /home/huber/src/qp2/src/utils /home/huber/src/qp2/src/cis/utils
[2/72] rm -f /home/huber/src/qp2/src/cis/hartree_fock ; ln -sf /home/huber/src/qp2/src/hartree_fock /home/huber/src/qp2/src/cis/hartree_fock
[3/72] rm -f /home/huber/src/qp2/src/cis/davidson ; ln -sf /home/huber/src/qp2/src/davidson /home/huber/src/qp2/src/cis/davidson
[4/72] rm -f /home/huber/src/qp2/src/cis/selectors_utils ; ln -sf /home/huber/src/qp2/src/selectors_utils /home/huber/src/qp2/src/cis/selectors_utils
[5/72] rm -f /home/huber/src/qp2/src/cis/ao_one_e_ints ; ln -sf /home/huber/src/qp2/src/ao_one_e_ints /home/huber/src/qp2/src/cis/ao_one_e_ints
[6/72] rm -f /home/huber/src/qp2/src/cis/mpi ; ln -sf /home/huber/src/qp2/src/mpi /home/huber/src/qp2/src/cis/mpi
[7/72] rm -f /home/huber/src/qp2/src/cis/determinants ; ln -sf /home/huber/src/qp2/src/determinants /home/huber/src/qp2/src/cis/determinants
[8/72] rm -f /home/huber/src/qp2/src/hartree_fock/ao_one_e_ints ; ln -sf /home/huber/src/qp2/src/ao_one_e_ints /home/huber/src/qp2/src/hartree_fock/ao_one_e_ints
[9/72] rm -f /home/huber/src/qp2/src/hartree_fock/mpi ; ln -sf /home/huber/src/qp2/src/mpi /home/huber/src/qp2/src/hartree_fock/mpi
[10/72] rm -f /home/huber/src/qp2/src/hartree_fock/utils ; ln -sf /home/huber/src/qp2/src/utils /home/huber/src/qp2/src/hartree_fock/utils
[11/72] rm -f /home/huber/src/qp2/src/cisd/utils ; ln -sf /home/huber/src/qp2/src/utils /home/huber/src/qp2/src/cisd/utils
[12/72] rm -f /home/huber/src/qp2/src/cisd/hartree_fock ; ln -sf /home/huber/src/qp2/src/hartree_fock /home/huber/src/qp2/src/cisd/hartree_fock
[13/72] rm -f /home/huber/src/qp2/src/cisd/davidson ; ln -sf /home/huber/src/qp2/src/davidson /home/huber/src/qp2/src/cisd/davidson
[14/72] rm -f /home/huber/src/qp2/src/cisd/selectors_utils ; ln -sf /home/huber/src/qp2/src/selectors_utils /home/huber/src/qp2/src/cisd/selectors_utils
[15/72] rm -f /home/huber/src/qp2/src/cisd/ao_one_e_ints ; ln -sf /home/huber/src/qp2/src/ao_one_e_ints /home/huber/src/qp2/src/cisd/ao_one_e_ints
[16/72] rm -f /home/huber/src/qp2/src/cisd/mpi ; ln -sf /home/huber/src/qp2/src/mpi /home/huber/src/qp2/src/cisd/mpi
[17/72] rm -f /home/huber/src/qp2/src/cisd/determinants ; ln -sf /home/huber/src/qp2/src/determinants /home/huber/src/qp2/src/cisd/determinants
[18/72] rm -f /home/huber/src/qp2/src/casscf/utils ; ln -sf /home/huber/src/qp2/src/utils /home/huber/src/qp2/src/casscf/utils
[19/72] rm -f /home/huber/src/qp2/src/casscf/perturbation ; ln -sf /home/huber/src/qp2/src/perturbation /home/huber/src/qp2/src/casscf/perturbation
[20/72] rm -f /home/huber/src/qp2/src/casscf/two_body_rdm ; ln -sf /home/huber/src/qp2/src/two_body_rdm /home/huber/src/qp2/src/casscf/two_body_rdm
[21/72] rm -f /home/huber/src/qp2/src/casscf/davidson ; ln -sf /home/huber/src/qp2/src/davidson /home/huber/src/qp2/src/casscf/davidson
[22/72] rm -f /home/huber/src/qp2/src/casscf/selectors_utils ; ln -sf /home/huber/src/qp2/src/selectors_utils /home/huber/src/qp2/src/casscf/selectors_utils
[23/72] rm -f /home/huber/src/qp2/src/casscf/ao_one_e_ints ; ln -sf /home/huber/src/qp2/src/ao_one_e_ints /home/huber/src/qp2/src/casscf/ao_one_e_ints
[24/72] rm -f /home/huber/src/qp2/src/casscf/mpi ; ln -sf /home/huber/src/qp2/src/mpi /home/huber/src/qp2/src/casscf/mpi
[25/72] rm -f /home/huber/src/qp2/src/casscf/determinants ; ln -sf /home/huber/src/qp2/src/determinants /home/huber/src/qp2/src/casscf/determinants
[26/72] rm -f /home/huber/src/qp2/src/kohn_sham_rs/utils ; ln -sf /home/huber/src/qp2/src/utils /home/huber/src/qp2/src/kohn_sham_rs/utils
[27/72] rm -f /home/huber/src/qp2/src/kohn_sham_rs/dft_one_e ; ln -sf /home/huber/src/qp2/src/dft_one_e /home/huber/src/qp2/src/kohn_sham_rs/dft_one_e
[28/72] rm -f /home/huber/src/qp2/src/kohn_sham_rs/ao_one_e_ints ; ln -sf /home/huber/src/qp2/src/ao_one_e_ints /home/huber/src/qp2/src/kohn_sham_rs/ao_one_e_ints
[29/72] rm -f /home/huber/src/qp2/src/kohn_sham_rs/mpi ; ln -sf /home/huber/src/qp2/src/mpi /home/huber/src/qp2/src/kohn_sham_rs/mpi
[30/72] rm -f /home/huber/src/qp2/src/kohn_sham_rs/determinants ; ln -sf /home/huber/src/qp2/src/determinants /home/huber/src/qp2/src/kohn_sham_rs/determinants
[31/72] rm -f /home/huber/src/qp2/src/tools/utils ; ln -sf /home/huber/src/qp2/src/utils /home/huber/src/qp2/src/tools/utils
[32/72] rm -f /home/huber/src/qp2/src/tools/perturbation ; ln -sf /home/huber/src/qp2/src/perturbation /home/huber/src/qp2/src/tools/perturbation
[33/72] rm -f /home/huber/src/qp2/src/tools/two_body_rdm ; ln -sf /home/huber/src/qp2/src/two_body_rdm /home/huber/src/qp2/src/tools/two_body_rdm
[34/72] rm -f /home/huber/src/qp2/src/tools/davidson ; ln -sf /home/huber/src/qp2/src/davidson /home/huber/src/qp2/src/tools/davidson
[35/72] rm -f /home/huber/src/qp2/src/tools/selectors_utils ; ln -sf /home/huber/src/qp2/src/selectors_utils /home/huber/src/qp2/src/tools/selectors_utils
[36/72] rm -f /home/huber/src/qp2/src/tools/ao_one_e_ints ; ln -sf /home/huber/src/qp2/src/ao_one_e_ints /home/huber/src/qp2/src/tools/ao_one_e_ints
[37/72] rm -f /home/huber/src/qp2/src/tools/mpi ; ln -sf /home/huber/src/qp2/src/mpi /home/huber/src/qp2/src/tools/mpi
[38/72] rm -f /home/huber/src/qp2/src/tools/fci ; ln -sf /home/huber/src/qp2/src/fci /home/huber/src/qp2/src/tools/fci
[39/72] rm -f /home/huber/src/qp2/src/tools/determinants ; ln -sf /home/huber/src/qp2/src/determinants /home/huber/src/qp2/src/tools/determinants
[40/72] rm -f /home/huber/src/qp2/src/kohn_sham/utils ; ln -sf /home/huber/src/qp2/src/utils /home/huber/src/qp2/src/kohn_sham/utils
[41/72] rm -f /home/huber/src/qp2/src/kohn_sham/dft_one_e ; ln -sf /home/huber/src/qp2/src/dft_one_e /home/huber/src/qp2/src/kohn_sham/dft_one_e
[42/72] rm -f /home/huber/src/qp2/src/kohn_sham/ao_one_e_ints ; ln -sf /home/huber/src/qp2/src/ao_one_e_ints /home/huber/src/qp2/src/kohn_sham/ao_one_e_ints
[43/72] rm -f /home/huber/src/qp2/src/kohn_sham/mpi ; ln -sf /home/huber/src/qp2/src/mpi /home/huber/src/qp2/src/kohn_sham/mpi
[44/72] rm -f /home/huber/src/qp2/src/kohn_sham/determinants ; ln -sf /home/huber/src/qp2/src/determinants /home/huber/src/qp2/src/kohn_sham/determinants
[45/72] rm -f /home/huber/src/qp2/src/fci/determinants ; ln -sf /home/huber/src/qp2/src/determinants /home/huber/src/qp2/src/fci/determinants
[46/72] rm -f /home/huber/src/qp2/src/fci/utils ; ln -sf /home/huber/src/qp2/src/utils /home/huber/src/qp2/src/fci/utils
[47/72] rm -f /home/huber/src/qp2/src/fci/ao_one_e_ints ; ln -sf /home/huber/src/qp2/src/ao_one_e_ints /home/huber/src/qp2/src/fci/ao_one_e_ints
[48/72] rm -f /home/huber/src/qp2/src/fci/mpi ; ln -sf /home/huber/src/qp2/src/mpi /home/huber/src/qp2/src/fci/mpi
[49/72] Running IRPF90 for cis
[49/72] Create all the binaries from cis
[1/1] Link: cis
FAILED: /home/huber/src/qp2/src/cis/cis
gfortran -ffree-line-length-none -I . -fPIC -fopenmp -I scf_utils/ -I utils/ -I ao_two_e_ints/ -I mo_guess/ -I ezfio_files/ -I hartree_fock/ -I davidson_undressed/ -I single_ref_method/ -I zmq/ -I davidson/ -I selectors_utils/ -I ao_one_e_ints/ -I mpi/ -I determinants/ -I mo_basis/ -I selectors_full/ -I pseudo/ -I mo_two_e_ints/ -I bitmask/ -I ao_basis/ -I electrons/ -I nuclei/ -I mo_one_e_ints/ /home/huber/src/qp2/src/cis/IRPF90_temp/cis.irp.o /home/huber/src/qp2/src/cis/IRPF90_temp/cis.irp.module.o /home/huber/src/qp2/src/cis/IRPF90_temp/irpf90.a -lblas -llapack /home/huber/src/qp2/lib/libezfio_irp.a /home/huber/src/qp2/lib/libf77zmq.a /home/huber/src/qp2/lib/libzmq.a -lstdc++ -lrt -ldl -lz -o /home/huber/src/qp2/src/cis/cis
/usr/bin/ld: /home/huber/src/qp2/src/cis/IRPF90_temp/irpf90.a(fortran_mmap.o): relocation R_X86_64_32 against .rodata.str1.1' can not be used when making a PIE object; recompile with -fPIC /usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-zmq.o): relocation R_X86_64_32 against symbol _ZSt7nothrow@@GLIBCXX_3.4' can not be used when making a PIE object; recompile with -fPIC
/usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-socket_poller.o): relocation R_X86_64_32 against .rodata.str1.1' can not be used when making a PIE object; recompile with -fPIC /usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-clock.o): relocation R_X86_64_32 against .rodata.str1.1' can not be used when making a PIE object; recompile with -fPIC
/usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-ctx.o): relocation R_X86_64_32 against .rodata.str1.1' can not be used when making a PIE object; recompile with -fPIC /usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-epoll.o): relocation R_X86_64_32S against hidden symbol _ZTVN3zmq7epoll_tE' can not be used when making a PIE object
/usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-err.o): relocation R_X86_64_32 against .rodata.str1.1' can not be used when making a PIE object; recompile with -fPIC /usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-io_thread.o): relocation R_X86_64_32S against hidden symbol _ZTVN3zmq11io_thread_tE' can not be used when making a PIE object
/usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-ip.o): relocation R_X86_64_32 against .rodata.str1.1' can not be used when making a PIE object; recompile with -fPIC /usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-mailbox.o): relocation R_X86_64_32 against hidden symbol _ZTVN3zmq7ypipe_tINS_9command_tELi16EEE' can not be used when making a PIE object
/usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-metadata.o): relocation R_X86_64_32 against .rodata.str1.1' can not be used when making a PIE object; recompile with -fPIC /usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-msg.o): relocation R_X86_64_32 against .rodata.str1.1' can not be used when making a PIE object; recompile with -fPIC
/usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-object.o): relocation R_X86_64_32S against hidden symbol _ZTVN3zmq8object_tE' can not be used when making a PIE object /usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-options.o): relocation R_X86_64_32S against .rodata' can not be used when making a PIE object; recompile with -fPIC
/usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-own.o): relocation R_X86_64_32S against hidden symbol _ZTVN3zmq5own_tE' can not be used when making a PIE object /usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-pipe.o): relocation R_X86_64_32 against symbol _ZSt7nothrow@@GLIBCXX_3.4' can not be used when making a PIE object; recompile with -fPIC
/usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-poller_base.o): relocation R_X86_64_32S against hidden symbol _ZTVN3zmq13poller_base_tE' can not be used when making a PIE object /usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-proxy.o): relocation R_X86_64_32 against .rodata.str1.1' can not be used when making a PIE object; recompile with -fPIC
/usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-reaper.o): relocation R_X86_64_32S against hidden symbol _ZTVN3zmq8reaper_tE' can not be used when making a PIE object /usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-signaler.o): relocation R_X86_64_32 against .rodata.str1.1' can not be used when making a PIE object; recompile with -fPIC
/usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-socket_base.o): relocation R_X86_64_32S against .rodata' can not be used when making a PIE object; recompile with -fPIC /usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-stream.o): relocation R_X86_64_32S against hidden symbol _ZTVN3zmq8stream_tE' can not be used when making a PIE object
/usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-sub.o): relocation R_X86_64_32S against hidden symbol _ZTVN3zmq5sub_tE' can not be used when making a PIE object /usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-tcp_address.o): relocation R_X86_64_32 against .rodata.str1.1' can not be used when making a PIE object; recompile with -fPIC
/usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-tcp_listener.o): relocation R_X86_64_32S against hidden symbol _ZTVN3zmq14tcp_listener_tE' can not be used when making a PIE object /usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-thread.o): relocation R_X86_64_32 against .text' can not be used when making a PIE object; recompile with -fPIC
/usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-timers.o): relocation R_X86_64_32 against symbol __gxx_personality_v0@@CXXABI_1.3' can not be used when making a PIE object; recompile with -fPIC /usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-tipc_address.o): relocation R_X86_64_32 against .rodata.str1.1' can not be used when making a PIE object; recompile with -fPIC
/usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-tipc_listener.o): relocation R_X86_64_32S against hidden symbol _ZTVN3zmq15tipc_listener_tE' can not be used when making a PIE object /usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-udp_address.o): relocation R_X86_64_32S against hidden symbol _ZTVN3zmq13udp_address_tE' can not be used when making a PIE object
/usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-xpub.o): relocation R_X86_64_32S against hidden symbol _ZTVN3zmq6xpub_tE' can not be used when making a PIE object /usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-xsub.o): relocation R_X86_64_32S against hidden symbol _ZTVN3zmq6xsub_tE' can not be used when making a PIE object
/usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-zmq_utils.o): relocation R_X86_64_32 against .rodata.str1.1' can not be used when making a PIE object; recompile with -fPIC /usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-address.o): relocation R_X86_64_32 against .rodata.str1.1' can not be used when making a PIE object; recompile with -fPIC
/usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-client.o): relocation R_X86_64_32S against hidden symbol _ZTVN3zmq8client_tE' can not be used when making a PIE object /usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-dealer.o): relocation R_X86_64_32S against hidden symbol _ZTVN3zmq8dealer_tE' can not be used when making a PIE object
/usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-dgram.o): relocation R_X86_64_32S against hidden symbol _ZTVN3zmq7dgram_tE' can not be used when making a PIE object /usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-dish.o): relocation R_X86_64_32S against hidden symbol _ZTVN3zmq6dish_tE' can not be used when making a PIE object
/usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-dist.o): relocation R_X86_64_32 against .rodata.str1.1' can not be used when making a PIE object; recompile with -fPIC /usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-fq.o): relocation R_X86_64_32 against .rodata.str1.1' can not be used when making a PIE object; recompile with -fPIC
/usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-gather.o): relocation R_X86_64_32S against hidden symbol _ZTVN3zmq8gather_tE' can not be used when making a PIE object /usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-io_object.o): relocation R_X86_64_32S against hidden symbol _ZTVN3zmq11io_object_tE' can not be used when making a PIE object
/usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-ipc_address.o): relocation R_X86_64_32 against .rodata.str1.1' can not be used when making a PIE object; recompile with -fPIC /usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-ipc_listener.o): relocation R_X86_64_32 against hidden symbol _ZN3zmq14ipc_listener_t12tmp_env_varsE' can not be used when making a PIE object
/usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-lb.o): relocation R_X86_64_32 against .rodata.str1.1' can not be used when making a PIE object; recompile with -fPIC /usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-mailbox_safe.o): relocation R_X86_64_32 against hidden symbol _ZTVN3zmq7ypipe_tINS_9command_tELi16EEE' can not be used when making a PIE object
/usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-mtrie.o): relocation R_X86_64_32 against .rodata.str1.1' can not be used when making a PIE object; recompile with -fPIC /usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-pair.o): relocation R_X86_64_32S against hidden symbol _ZTVN3zmq6pair_tE' can not be used when making a PIE object
/usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-pub.o): relocation R_X86_64_32S against hidden symbol _ZTVN3zmq5pub_tE' can not be used when making a PIE object /usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-pull.o): relocation R_X86_64_32S against hidden symbol _ZTVN3zmq6pull_tE' can not be used when making a PIE object
/usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-push.o): relocation R_X86_64_32S against hidden symbol _ZTVN3zmq6push_tE' can not be used when making a PIE object /usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-radio.o): relocation R_X86_64_32S against hidden symbol _ZTVN3zmq7radio_tE' can not be used when making a PIE object
/usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-rep.o): relocation R_X86_64_32S against hidden symbol _ZTVN3zmq5rep_tE' can not be used when making a PIE object /usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-req.o): relocation R_X86_64_32S against hidden symbol _ZTVN3zmq5req_tE' can not be used when making a PIE object
/usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-router.o): relocation R_X86_64_32S against hidden symbol _ZTVN3zmq8router_tE' can not be used when making a PIE object /usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-scatter.o): relocation R_X86_64_32S against hidden symbol _ZTVN3zmq9scatter_tE' can not be used when making a PIE object
/usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-server.o): relocation R_X86_64_32S against hidden symbol _ZTVN3zmq8server_tE' can not be used when making a PIE object /usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-session_base.o): relocation R_X86_64_32S against .rodata' can not be used when making a PIE object; recompile with -fPIC
/usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-socks_connecter.o): relocation R_X86_64_32S against hidden symbol _ZTVN3zmq17socks_connecter_tE' can not be used when making a PIE object /usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-stream_engine.o): relocation R_X86_64_32S against hidden symbol _ZTVN3zmq15stream_engine_tE' can not be used when making a PIE object
/usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-tcp.o): relocation R_X86_64_32 against .rodata.str1.1' can not be used when making a PIE object; recompile with -fPIC /usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-tcp_connecter.o): relocation R_X86_64_32S against hidden symbol _ZTVN3zmq15tcp_connecter_tE' can not be used when making a PIE object
/usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-tipc_connecter.o): relocation R_X86_64_32S against hidden symbol _ZTVN3zmq16tipc_connecter_tE' can not be used when making a PIE object /usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-trie.o): relocation R_X86_64_32 against .rodata.str1.1' can not be used when making a PIE object; recompile with -fPIC
/usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-udp_engine.o): relocation R_X86_64_32S against hidden symbol _ZTVN3zmq12udp_engine_tE' can not be used when making a PIE object /usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-v1_decoder.o): relocation R_X86_64_32S against hidden symbol _ZTVN3zmq12v1_decoder_tE' can not be used when making a PIE object
/usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-v2_decoder.o): relocation R_X86_64_32S against hidden symbol _ZTVN3zmq14decoder_base_tINS_12v2_decoder_tENS_31shared_message_memory_allocatorEEE' can not be used when making a PIE object /usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-v1_encoder.o): relocation R_X86_64_32S against hidden symbol _ZTVN3zmq14encoder_base_tINS_12v1_encoder_tEEE' can not be used when making a PIE object
/usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-v2_encoder.o): relocation R_X86_64_32S against hidden symbol _ZTVN3zmq14encoder_base_tINS_12v2_encoder_tEEE' can not be used when making a PIE object /usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-decoder_allocators.o): relocation R_X86_64_32 against .rodata.str1.1' can not be used when making a PIE object; recompile with -fPIC
/usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-curve_client.o): relocation R_X86_64_32 against .rodata.str1.1' can not be used when making a PIE object; recompile with -fPIC /usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-curve_mechanism_base.o): relocation R_X86_64_32 against .rodata.str1.1' can not be used when making a PIE object; recompile with -fPIC
/usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-curve_server.o): relocation R_X86_64_32 against .rodata.str1.1' can not be used when making a PIE object; recompile with -fPIC /usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-ipc_connecter.o): relocation R_X86_64_32S against hidden symbol _ZTVN3zmq15ipc_connecter_tE' can not be used when making a PIE object
/usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-mechanism.o): relocation R_X86_64_32S against hidden symbol _ZTVN3zmq11mechanism_tE' can not be used when making a PIE object /usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-mechanism_base.o): relocation R_X86_64_32S against hidden symbol _ZTVN3zmq16mechanism_base_tE' can not be used when making a PIE object
/usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-null_mechanism.o): relocation R_X86_64_32 against hidden symbol _ZTTN3zmq16null_mechanism_tE' can not be used when making a PIE object /usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-plain_client.o): relocation R_X86_64_32S against hidden symbol _ZTVN3zmq14plain_client_tE' can not be used when making a PIE object
/usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-plain_server.o): relocation R_X86_64_32 against .rodata.str1.1' can not be used when making a PIE object; recompile with -fPIC /usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-raw_decoder.o): relocation R_X86_64_32S against hidden symbol _ZTVN3zmq13raw_decoder_tE' can not be used when making a PIE object
/usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-raw_encoder.o): relocation R_X86_64_32S against hidden symbol _ZTVN3zmq14encoder_base_tINS_13raw_encoder_tEEE' can not be used when making a PIE object /usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-socks.o): relocation R_X86_64_32 against .rodata.str1.1' can not be used when making a PIE object; recompile with -fPIC
/usr/bin/ld: /home/huber/src/qp2/lib/libzmq.a(src_libzmq_la-zap_client.o): relocation R_X86_64_32 against `.rodata.str1.1' can not be used when making a PIE object; recompile with -fPIC
/usr/bin/ld: final link failed: Nonrepresentable section on output
collect2: error: ld returned 1 exit status
ninja: build stopped: subcommand failed.
FAILED: /home/huber/src/qp2/src/cis/cis
cd /home/huber/src/qp2/src/cis/IRPF90_temp ; ninja /home/huber/src/qp2/src/cis/cis && for i in /home/huber/src/qp2/src/cis/cis ; do [ -x $i ] && touch $i ; done
[51/72] Running IRPF90 for hartree_fock
ninja: build stopped: subcommand failed.
FAILED: all
ninja -f /home/huber/src/qp2/config/build.ninja
ninja: build stopped: subcommand failed.

OpenSUSE problem

Here is the output when attempting to run qp_run on my local OpenSUSE
installation:


Error: Context not closed before finalization
Error: Socket not closed before finalization
Fatal error: exception Not_found

Ninja: build stopped: subcommand failed

Hello, I have encountered this issue at the final stage of compilation:

ninja

[1/3] Compiling all modules

[135/200] Running IRPF90 for basis_correction

FAILED: /home/jasonyang/qp2/src/basis_correction/irpf90_entities /home/jasonyang/qp2/src/basis_correction/tags /home/jasonyang/qp2/src/basis_correction/IRPF90_temp/build.ninja

cd /home/jasonyang/qp2/src/basis_correction ; export FC='gfortran -ffree-line-length-none -I . -mavx -g -fPIC -fopenmp' ; export FCFLAGS='-Ofast -mavx' ; export LIB='-llapack -lblas /home/jasonyang/qp2/lib/libezfio_irp.a /home/jasonyang/qp2/lib/libf77zmq.a /home/jasonyang/qp2/lib/libzmq.a -lstdc++ -lrt -ldl -lz ' ; export SRC='/home/jasonyang/qp2/src/basis_correction/ao_one_e_ints/pseudopot.f90 /home/jasonyang/qp2/src/basis_correction/becke_numerical_grid/angular.f /home/jasonyang/qp2/src/basis_correction/bitmask/bitmasks_module.f90 /home/jasonyang/qp2/src/basis_correction/csf/cfgCI_interface.f90 /home/jasonyang/qp2/src/basis_correction/csf/cfgCI_utils.c /home/jasonyang/qp2/src/basis_correction/csf/tree_utils.c /home/jasonyang/qp2/src/basis_correction/utils/c_funcs.c /home/jasonyang/qp2/src/basis_correction/utils/c_functions.f90 /home/jasonyang/qp2/src/basis_correction/utils/fortran_mmap.c /home/jasonyang/qp2/src/basis_correction/utils/intel.f90 /home/jasonyang/qp2/src/basis_correction/utils/loc.f /home/jasonyang/qp2/src/basis_correction/utils/map_module.f90 /home/jasonyang/qp2/src/basis_correction/utils/mmap.f90 /home/jasonyang/qp2/src/basis_correction/utils/qsort.c /home/jasonyang/qp2/src/basis_correction/utils/qsort_module.f90 /home/jasonyang/qp2/src/basis_correction/zmq/f77_zmq_module.F90' ; export OBJ='/home/jasonyang/qp2/src/basis_correction/IRPF90_temp/ao_one_e_ints/pseudopot.o /home/jasonyang/qp2/src/basis_correction/IRPF90_temp/becke_numerical_grid/angular.o /home/jasonyang/qp2/src/basis_correction/IRPF90_temp/bitmask/bitmasks_module.o /home/jasonyang/qp2/src/basis_correction/IRPF90_temp/csf/cfgCI_interface.o /home/jasonyang/qp2/src/basis_correction/IRPF90_temp/csf/cfgCI_utils.o /home/jasonyang/qp2/src/basis_correction/IRPF90_temp/csf/tree_utils.o /home/jasonyang/qp2/src/basis_correction/IRPF90_temp/utils/c_funcs.o /home/jasonyang/qp2/src/basis_correction/IRPF90_temp/utils/c_functions.o /home/jasonyang/qp2/src/basis_correction/IRPF90_temp/utils/fortran_mmap.o /home/jasonyang/qp2/src/basis_correction/IRPF90_temp/utils/intel.o /home/jasonyang/qp2/src/basis_correction/IRPF90_temp/utils/loc.o /home/jasonyang/qp2/src/basis_correction/IRPF90_temp/utils/map_module.o /home/jasonyang/qp2/src/basis_correction/IRPF90_temp/utils/mmap.o /home/jasonyang/qp2/src/basis_correction/IRPF90_temp/utils/qsort.o /home/jasonyang/qp2/src/basis_correction/IRPF90_temp/utils/qsort_module.o /home/jasonyang/qp2/src/basis_correction/IRPF90_temp/zmq/f77_zmq_module.o' ; irpf90 -I ao_basis -I ao_one_e_ints -I ao_two_e_erf_ints -I ao_two_e_ints -I aux_quantities -I basis -I becke_numerical_grid -I bitmask -I cas_based_on_top -I csf -I davidson -I davidson_undressed -I density_for_dft -I determinants -I dft_keywords -I dft_one_e -I dft_utils_func -I dft_utils_in_r -I electrons -I ezfio_files -I functionals -I mo_basis -I mo_one_e_ints -I mo_two_e_erf_ints -I mo_two_e_ints -I mpi -I mu_of_r -I nuclei -I pseudo -I two_body_rdm -I two_rdm_routines -I utils -I zmq --ninja --align=32 -DSET_NESTED --openmp

/bin/sh: 1: python: not found

Error:

Variable n_det_alpha_unique unknown

file determinants/spindeterminants.irp.f ; line 378 :

TOUCH psi_bilinear_matrix_values psi_bilinear_matrix_rows psi_bilinear_matrix_columns N_det_alpha_unique N_det_beta_unique psi_det_alpha_unique psi_det_beta_unique psi_bilinear_matrix_order

ninja: build stopped: subcommand failed.

FAILED: all

ninja -f /home/jasonyang/qp2/config/build.ninja

ninja: build stopped: subcommand failed.

Bugfix for n_CSF in the memory efficient version of qp2

Installation failure with zmq/ocaml during make

Hello all, I am hoping to get some help with a compilation error I am unable to move past. I am able to build dependencies without any problem. However, at the make/ninja step I run into the following error:

rm -f -- qp_tunnel
ocamlbuild -j 0 -cflags "-g" -lflags "-g" -ocamlopt "opt -O3 -remove-unused-arguments -rounds 16 -inline 100 -inline-max-unroll 100" qp_tunnel.native -use-ocamlfind 
Finished, 0 targets (0 cached) in 00:00:00.
+ ocamlfind ocamlc -c -g -thread -package cryptokit,zarith,zmq,str,sexplib,ppx_sexp_conv,ppx_deriving,getopt -o qp_tunnel.cmo qp_tunnel.ml
File "qp_tunnel.ml", line 141, characters 10-68:
Error: This expression has type [ `Sub ] Zmq.Socket.t
       but an expression was expected of type [ `Router ] Zmq.Socket.t
       These two variant types have no intersection
Command exited with code 2.
Compilation unsuccessful after building 29 targets (27 cached) in 00:00:00.
make[1]: *** [Makefile:67: qp_tunnel.native] Error 10
make[1]: Leaving direct`

I have run into this on my home desktop running Manjaro 5.4.150-1 using GCC version 11.1.0. I have also run into this on an HPC cluster running Red Hat 7.9 using gcc 9.2 or intel 20.0.2.

Some other potentially helpful notes:

I am installing opam within the QP directory each time
This error occurs on the master, dev, and dev-pbc branch
I even tried using the exact opam version from the last successful TravisCI build I could find ( This was the build, https://github.com/QuantumPackage/qp2/runs/2720699259, although I know TravisCI isn't currently being used.) Though, this didn't fix the problem.
I've included the environment after sourcing quantum_package.rc in case this is helpful
manjaro_env.txt

I'm happy to provide anything other information that may help! Thank you.

Spin Contamination Appearance after Truncating Wavefunction

I am using CIPSI for all-electron energy calculations.

When I build a wavefunction for a CH3 radical with a 'fixed' number of determinants, I obtain an S^2 value of 0.75. I expected this value, since I am forcing the wavefunction to be an eigenfunction of S^2. But once I truncate my wavefunction, the S^2 value becomes 1.00 (qp_run truncate_wf_spin based on ci_threshhold). I observe the same results for a plethora of wavefunctions with different quantity of determinants and different molecules. See below for example of fci output and pt2 output respectively.

Please correct me if I am wrong, but there shouldn't be any triplet (or higher) states during the truncating step since there were none generated in the previous step of building the wave function. Is it possible that the S^2 value is being miscalculated during the pt2 calculation?

N_det = 4626334
N_states = 1
N_sop = 311088

State 1
< S^2 > = 0.75000002079000971
E = -39.811606632198909
Variance = 7.1084719944476002E-002
PT norm = 1.4633135370513599E-002
PT2 = -2.7270756336503156E-003
rPT2 = -2.7264918136369214E-003
E+PT2 = -39.814333707832560 +/- 5.4679372548341915E-006
E+rPT2 = -39.814333124012549 +/- 5.4667666634644601E-006

N_det = 1855164
N_states = 1
N_sop = 263186

State 1
< S^2 > = 1.0000241195616941
E = -39.811260478586149
Variance = 9.6033003388409588E-002
PT norm = 1.5253829569668725E-002
PT2 = -3.2844583094855159E-003
rPT2 = -3.2836942617489638E-003
E+PT2 = -39.814544936895636 +/- 6.4219870258990843E-006
E+rPT2 = -39.814544172847896 +/- 6.4204931099504075E-006

installation of ocaml: gmp-devel and zeromq-devel needed, even if present in libs and include

Hello,

I am trying to install Quantum Package on our cluster.

I issued the commands

git clone https://github.com/QuantumPackage/qp2.git
cd qp2
./configure
./configure --install=all

The installation of OCaml fails with the following log:

++ opam install -y ocamlbuild cryptokit zmq sexplib ppx_sexp_conv ppx_deriving getopt
The following actions will be performed:
  ∗ install conf-pkg-config     2        [required by conf-zlib, conf-zmq]
  ∗ install ocamlfind           1.9.1    [required by getopt, ppx_deriving]
  ∗ install conf-gmp            3        [required by conf-gmp-powm-sec, zarith]
  ∗ install dune                2.9.1    [required by sexplib, ppx_deriving, cryptokit, etc.]
  ∗ install ocamlbuild          0.14.0
  ∗ install conf-zmq            0.1      [required by zmq]
  ∗ install conf-zlib           1        [required by cryptokit]
  ∗ install num                 1.4      [required by sexplib]
  ∗ install zarith              1.12     [required by cryptokit]
  ∗ install conf-gmp-powm-sec   3        [required by cryptokit]
  ∗ install stdlib-shims        0.3.0    [required by ppxlib]
  ∗ install stdint              0.7.0    [required by zmq]
  ∗ install sexplib0            v0.14.0  [required by ppx_sexp_conv, sexplib]
  ∗ install result              1.5      [required by ppx_deriving]
  ∗ install ppx_derivers        1.2.1    [required by ppx_deriving]
  ∗ install ocaml-compiler-libs v0.12.4  [required by ppxlib]
  ∗ install csexp               1.5.1    [required by dune-configurator]
  ∗ install cppo                1.6.8    [required by ppx_deriving]
  ∗ install getopt              20120615
  ∗ install ppxlib              0.23.0   [required by ppx_deriving, ppx_sexp_conv]
  ∗ install dune-configurator   2.9.1    [required by cryptokit, zmq]
  ∗ install ppx_deriving        5.2.1
  ∗ install zmq                 5.1.3
  ∗ install cryptokit           1.16.1
  ∗ install base                v0.14.1  [required by ppx_sexp_conv]
  ∗ install ppx_sexp_conv       v0.14.3
  ∗ install parsexp             v0.14.1  [required by sexplib]
  ∗ install sexplib             v0.14.0
===== ∗ 28 =====

The following system packages will first need to be installed:
    gmp-devel zeromq-devel

<><> Handling external dependencies <><><><><><><><><><><><><><><><><><><><><><>
Let opam run your package manager to install the required system packages?
(answer 'n' for other options) [Y/n] n
[NOTE] Use 'opam option depext-run-installs=false' if you don't want to be prompted again.
These commands should get the requirements installed:

    yum install gmp-devel zeromq-devel
    rpm -q --whatprovides gmp-devel zeromq-devel

You can retry with '--assume-depexts' to skip this check, or run 'opam option depext=false' to permanently disable handling of system packages altogether.
++ exit 1

It seems that 2 packages are missing : gmp-devel and zeromq-devel.
I have no rights to install these package on the machine.

But I see that gmp is already install somehow:

matthias@cluster:~> ldconfig -p | grep gmp
	libgmpxx.so.4 (libc6,x86-64) => /lib64/libgmpxx.so.4
	libgmp.so.10 (libc6,x86-64) => /lib64/libgmp.so.10

I also saw that qp2/libs and qp2/include contains the files for gpm as well as for zeromq.

matthias@cluster:~/qp2> ls lib
libf77zmq.a   libgmp.a   libgmp.so     libgmp.so.10.3.2  libzmq.a   libzmq.so    libzmq.so.5.1.5  libz.so.1       pkgconfig
libf77zmq.so  libgmp.la  libgmp.so.10  libz.a            libzmq.la  libzmq.so.5  libz.so          libz.so.1.2.11
matthias@cluster:~/qp2> ls include
f77_zmq_free.h  gmp.h  sys  zconf.h  zlib.h  zmq.h  zmq_utils.h

Is there a way to specify to opam (ocaml package manager) to use these packages ? Would you happen to see something I missed during the installation ?

Thank you in advance for any help in this issue.

Problems with qp run diagonalize_h

Hi everyone,

I hope this message finds you well. I'm currently facing an issue while attempting to execute the diagonalization command (qp run diagonalize_h) in the Quantum Package.

Problem Description:

Upon creating the ezfio file, running SCF and CISD calculations, and obtaining coefficients (psi_coef.gz) and determinants (psi_det.gz) files from qp2, I modify the determinant file by adding new alpha and beta determinant pairs (ensuring no repetition with existing determinants). Simultaneously, I add new coefficients initialized to 0 in the coefficients file. The modified files maintain the same format as the original ones.

My goal is to augment my configuration search by introducing new determinants. However, when attempting to diagonalize with an increased number of determinants (beyond 500), I encounter a memory allocation error. I'm uncertain whether I'm following the correct procedure or if additional modifications are required.

Steps Taken:

Modified the file file.ezfio/determinats/n_det to reflect the new number of determinants.
Switched from WSL to Ubuntu, yet the issue persisted.

System Information:

OS: Ubuntu 22.04.3 LTS
RAM: 32GB
Processor: i5 10th Gen
GPU: 4070
Disk: 2TB free
Example Run:
I executed a CISD calculation for C2, obtaining around 5000 determinants. Adding 4974 more to have a total of 9975 determinants for Davidson diagonalization. The run initiates normally, but during the diagonalization phase, a segmentation fault occurs.

Error Details:

|to_diagonalize.ezfio>
(base) ivan@ivan-B460MAORUSELITE:~/Descargas/solving_fci$ qp run diagonalize_h 
Date: 29/11/2023 00:06:36
===============
Quantum Package
===============

Git Commit: Dev stable
Git Date  : Wed Nov 8 17:28:59 2023 +0100
Git SHA1  : 0f320db735bfdbdf9861c9cad9f3f64175cc8c3c
EZFIO Dir : to_diagonalize.ezfio


Task server running : tcp://127.0.1.1:53399
 * mo_label          Canonical
* Number of determinants                                      9975
* Dimension of the psi arrays                                 9975
 Read psi_coef        9975           1
* mo_num                                                        28
* N_int                                                          1
 Read  mo_coef
 Read psi_det
 MO map initialized:                 82621
.. >>>>> [ IO READ: mo_class ] <<<<< ..
 AO map initialized :                108345
 Providing the AO integrals

.. >>>>> [ RES  MEM :          0.010 GB ] [ VIRT MEM :          1.812 GB ] <<<<< ..
.. >>>>> [ WALL TIME:           0.18  s ] [ CPU  TIME:           1.25  s ] <<<<< ..


Nuclear Coordinates (Angstroms)
===============================

================ ============ ============ ============ ============
      Atom          Charge          X            Y            Z 
================ ============ ============ ============ ============
C                    6.000000     0.000000     0.000000     0.626200
C                    6.000000     0.000000     0.000000    -0.626200
================ ============ ============ ============ ============

Minimal interatomic distance found:       1.2524 Angstrom
 Sorting the map                                                           
 AO integrals provided:
  Size of AO map :           0.38172721862792969      MB
  Number of AO integrals :                28697
  cpu  time :   2.1381509999999997      s
  wall time :  0.22858958200004054      s  ( x    9.3536677450139454       )
 
 AO -> MO integrals transformation
 ---------------------------------
 
* Total available memory (GB)                                   31
* Target maximum memory (GB)                                    31
 Getting AOs
 1st transformation
 2nd transformation
 3rd transformation
 4th transformation
 Molecular integrals provided:
  Size of MO map              1.4325790405273438      MB
  Number of MO integrals:                 61309
  cpu  time :  0.69869899999999996      s
  wall time :  0.14305923999995684      s  ( x    4.8839837259041134      )
 Providing the one-electron integrals
* Number of unique alpha determinants                         1430
* Number of unique beta determinants                          1419

.. >>>>> [ RES  MEM :          0.048 GB ] [ VIRT MEM :          3.713 GB ] <<<<< ..
.. >>>>> [ WALL TIME:           0.55  s ] [ CPU  TIME:           4.03  s ] <<<<< ..

* Nuclear repulsion energy                           15.21109835848256    

.. >>>>> [ RES  MEM :          0.048 GB ] [ VIRT MEM :          3.713 GB ] <<<<< ..
.. >>>>> [ WALL TIME:           0.55  s ] [ CPU  TIME:           4.08  s ] <<<<< ..


Davidson Diagonalization
------------------------

* Number of states                                               1
* Number of states in diagonalization                            4
* Number of determinants                                      9975
* Number of threads for diagonalization                         12
* Memory(Gb)                                        0.1469145342707634E-01

===== ================ =========== =========== 
Iter       Energy          S^2       Residual  
===== ================ =========== =========== 

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:
#0  0x7f09e5223960 in ???
#1  0x7f09e5222ac5 in ???
#2  0x7f09e4e4251f in ???
	at ./signal/../sysdeps/unix/sysv/linux/x86_64/libc_sigaction.c:0
#3  0x55ec9cffde6d in h_s2_u_0_nstates_openmp_work_1_._omp_fn.0
	at /home/ivan/Descargas/qp2/src/tools/IRPF90_temp/davidson/u0_hs2_u0.irp.F90:496
#4  0x7f09e5d5bc0d in ???
#5  0x7f09e4e94ac2 in start_thread
	at ./nptl/pthread_create.c:442
#6  0x7f09e4f26a3f in ???
	at ../sysdeps/unix/sysv/linux/x86_64/clone3.S:81
#7  0xffffffffffffffff in ???
Segmentation fault (core dumped)
Program exited with code 139.
Wall time: 0:00:03

I have spent several hours attempting to resolve this issue and thoroughly checked the Quantum Package documentation without success. Your assistance in troubleshooting or providing guidance would be greatly appreciated.

Thank you for your time and support.

Best regards,

Test case script

|>
[root@host-10-208-55-132 qp2]# vi test.sh
|>
[root@host-10-208-55-132 qp2]# bash test.sh
test.sh: line 4: qp: command not found
test.sh: line 5: qp: command not found
test.sh: line 6: qp: command not found
|>
[root@host-10-208-55-132 qp2]# qp
qp - Shell function of the qpsh shell

Why can I execute the qp statement directly on the command line, but if I put the qp statement inside the script and let the script execute it, it will show that the qp operation cannot be found

./configure -c config/gfortran_mpi.cfg

Dear developer, I want to ask you a question. When configuring qp, I want to try using other compilers to compile qp. I use
./configure -c config/gfortran_mpi.cfg to configure it. In my server, there is an mpi compiler. Why do I report an error when I configure make and install qp? I can't find the error at present. I want to ask you when I usr ./configure -c config/gfortran_mpi.cfg to configure qp. Is there anything else that needs to be modified? It's still straightforward ./configure -c config/gfortran_ mpi.cfg and then make? I hope I can get your answer.

[99/131] Create all the binaries from basis_correction
[69/464] F : ezfio_interface.irp.F90 -> bitmask/ezfio_interface
F90-W-0006-Input file empty (/usr/local/qp/qp2/src/basis_correction/IRPF90_temp/bitmask/ezfio_interface.irp.F90)
F90/aarch64 Linux Flang - 1.5 2017-05-01: compilation completed with warnings
F90-W-0006-Input file empty (/usr/local/qp/qp2/src/basis_correction/IRPF90_temp/bitmask/ezfio_interface.irp.F90)
F90-W-0006-Input file empty (/usr/local/qp/qp2/src/basis_correction/IRPF90_temp/bitmask/ezfio_interface.irp.F90)
[176/464] F : routines_exc_sr_lda.irp.F90 -> dft_utils_func/routines_exc_sr_lda
FAILED: /usr/local/qp/qp2/src/basis_correction/IRPF90_temp/dft_utils_func/routines_exc_sr_lda.irp.o
mpif90 -fopenmp -I ao_basis/ -I ao_one_e_ints/ -I ao_two_e_erf_ints/ -I ao_two_e_ints/ -I aux_quantities/ -I basis/ -I becke_numerical_grid/ -I bitmask/ -I cas_based_on_top/ -I csf/ -I davidson/ -I davidson_undressed/ -I density_for_dft/ -I determinants/ -I dft_keywords/ -I dft_one_e/ -I dft_utils_func/ -I dft_utils_in_r/ -I electrons/ -I ezfio_files/ -I functionals/ -I mo_basis/ -I mo_one_e_ints/ -I mo_two_e_erf_ints/ -I mo_two_e_ints/ -I mpi/ -I mu_of_r/ -I nuclei/ -I pseudo/ -I two_body_rdm/ -I two_rdm_routines/ -I utils/ -I zmq/ -Ofast -c /usr/local/qp/qp2/src/basis_correction/IRPF90_temp/dft_utils_func/routines_exc_sr_lda.irp.F90 -o /usr/local/qp/qp2/src/basis_correction/IRPF90_temp/dft_utils_func/routines_exc_sr_lda.irp.o
F90-S-0038-Symbol, derf, has not been explicitly declared (/usr/local/qp/qp2/src/basis_correction/IRPF90_temp/dft_utils_func/routines_exc_sr_lda.irp.F90)
0 inform, 0 warnings, 1 severes, 0 fatal for ex_lda_sr
F90-S-0038-Symbol, derf, has not been explicitly declared (/usr/local/qp/qp2/src/basis_correction/IRPF90_temp/dft_utils_func/routines_exc_sr_lda.irp.F90)
0 inform, 0 warnings, 1 severes, 0 fatal for dberfda
[193/464] F : irp_locks.irp.F90 -> irp_locks.irp.o
ninja: build stopped: subcommand failed.
FAILED: /usr/local/qp/qp2/src/basis_correction/basis_correction /usr/local/qp/qp2/src/basis_correction/print_su_pbe_ot
cd /usr/local/qp/qp2/src/basis_correction/IRPF90_temp ; ninja /usr/local/qp/qp2/src/basis_correction/basis_correction /usr/local/qp/qp2/src/basis_correction/print_su_pbe_ot && for i in /usr/local/qp/qp2/src/basis_correction/basis_correction /usr/local/qp/qp2/src/basis_correction/print_su_pbe_ot ; do [ -x $i ] && touch $i ; done
[101/131] Running IRPF90 for kohn_sham
ninja: build stopped: subcommand failed.
FAILED: all

Put the .cfg file in the buil.ninja locally in all plugins :)

/bin/qp_mpirun

mpirun has detected an attempt to run as root.

Running as root is strongly discouraged as any mistake (e.g., in
defining TMPDIR) or bug can result in catastrophic damage to the OS
file system, leaving your system in an unusable state.

We strongly suggest that you run mpirun as a non-root user.

You can override this protection by adding the --allow-run-as-root option
to the cmd line or by setting two environment variables in the following way:
the variable OMPI_ALLOW_RUN_AS_ROOT=1 to indicate the desire to override this
protection, and OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1 to confirm the choice and
add one more layer of certainty that you want to do so.
We reiterate our advice against doing so - please proceed at your own risk.

I see a qp_mpirun mode in the bin directory, I want to ask if I execute it /bin/qp_mpirun , do you still execute the test case, qp. What is qp_mpirun used for?

qp edit feature request

For sake of easier editing in aiida environment, it would be helpfull if there were special flags for only creating temporary editing file and reading temporary editing file:

qp edit -w </path/to/the/file.txt> Will store the current state
qp edit -r </path/to/the file.txt> Will read the state from a file

ocaml 4.11 in qp2-dependencies incompatible with glibc>=2.34

Hi Anthony,

The ocaml-bundle in qp2-dependencies is v4.11, and it won't build with glibc >=2.34.
This appears to be fixed in 4.13, but I'm not sure whether all of the packages that qp2 depends on are present in 4.13/4.14.
It looks some patches exist to be able to build ocaml v4.10+ with newer versions of glibc, but I think the process of adding that to the build process may be a similar amount of work to just switching from 4.11 to 4.13.

I haven't had much time to look into this, but can try to build qp2 with 4.13 and see if I run into any issues.

No basis with tab tab on qp create blabla ezffio

On branch dev, when you qp create_ezfio -b you don't have the basis proposal with tab.
Commit :
be3aa1a

PBE energies of GAMESS vs QP2

Hello,
I think there might be something off in PBE implemented in QP2.
I have attached two runs that use GAMESS for SCF versus QP2 for SCF to do CIS/PBE.
One can see that both PBE energies, as well as CIS energies, differ for these two.
Both cases use the same ECP, basis, etc.

My QP2 version:
Git Date : Tue Jun 16 18:00:02 2020 +0200
Git SHA1 : 470addc

Thank you.

gamess_vs_qp2.zip

qp2-dependencies not at latest commit

I noticed that configure tries to untar resultsFile v2.3, but fails because v2.0 is still in the external/qp2-dependencies directory.
This is because the submodule qp2-dependencies is associated with an older commit (bc85614) instead of the latest (90ee61f)

A CFG based Configuration Interaction algorithm.

Working on a CFG based configuration interaction algorithm.

Problem with qp set_frozen_core

On branch dev here is the error when running qp set_frozen_core

Traceback (most recent call last):
File "/home/emmanuel/programs/qp2/bin/qp_set_frozen_core", line 56, in
from ezfio import ezfio
File "/home/emmanuel/programs/qp2/external/ezfio/Python/ezfio.py", line 156
print '------------------------------------------------------------'
^
SyntaxError: Missing parentheses in call to 'print'

Commit : be3aa1a

orbital optimization crash with memory issue.

Cipsi-orb opt exits with crash and exit2 message after few cipsi iterations with "unable to dealocate map"

The system is O2 and the basisset is cc-pvtz_ecp_ccecp

System 
  2

  O            0.00000000       0.00000000       0.00000000
  O            0.00000000       0.00000000       1.20750000

The exit file is attached but the error message is:


---rotation_matrix---
 Max error in R.R^T:  1.112980249084082E-014
 Time in rotation matrix:  7.240772247314453E-004
 ---End rotation_matrix---

 ---apply_mo_rotation---
 Time in apply mo rotation:  7.081031799316406E-004
 ---End apply_mo_rotation---
 Unable to deallocate map
Program exited with code 2.
Wall time: 0:00:05

CIPSI.TXT

Issues Installing Quantum Package Using zsh Shell

When attempting to install Quantum Package 2 following the install instructions at https://quantum-package.readthedocs.io/en/master/intro/install.html on a 2020 MacBook Pro (default shell zsh) running Ventura, I run into several issues which seem to ultimately be related to the shell environment. I am unable to figure out how to build Quantum Package 2 due to these issues.

This is what I have tried:
Step 1: git clone https://github.com/QuantumPackage/qp2 (then cd into qp2)
Step 2: ./configure -i all (NOTE: ./configure on its own gave me issues about dependencies not being installed)
Step 3: ./configure -c config/gfortran.cfg
Step 4: source quantum_package.rc
--> ERROR: quantum_package.rc:cd:22: no such file or directory: /Users/danielstaros/etc
Step 5: Set QP_ROOT="/Users/danielstaros/Codes/qp2" within quantum_package.rc
Step 6: source quantum_package.rc
--> ERROR: quantum_package.rc:cd:22: no such file or directory: /Users/danielstaros/etc
Step 7: echo $(ps -p $$ -ocomm=)
--> OUTPUT: -zsh
Step 8: Change "zsh" in quantum_package.rc to "-zsh"
Step 9: source quantum_package.rc
--> ERRORS: configure.rc:34: command not found: complete
--> qp.rc:301: command not found: complete
Step 10: Add the following to my ~/.zshrc file and re-source ~/.zshrc (suggestion from StackOverflow):
--> autoload -U +X bashcompinit && bashcompinit
--> autoload -U +X compinit && compinit
Step 11: source quantum_package.rc
--> NO ERROR!
Step 12: make
--> ERRORS: ocamlfind: Package 'zmq' not found
--> Command exited with code 2.
--> Compilation unsuccessful after building 1 target (0 cached) in 00:00:00.
--> make[1]: *** [qptypes_generator.byte] Error 10
--> FAILED: ocaml_target
--> make -C /Users/danielstaros/Codes/qp2/ocaml
--> ninja: build stopped: subcommand failed.
--> make: *** [default] Error 1

This looks like some issue regarding ocaml, but ocaml seemed to install correctly when I configured the dependencies in Step 2. I have not been able to troubleshoot this error, but even if I was, this example still makes it clear that installing Quantum Package 2 in a zsh shell on MacBook Pro is not particularly straightforward. I believe the user experience would definitely benefit from changes that address this issue, if possible. Any insight for how to fix this would be greatly appreciated!

Thank you,
Daniel Staros

Makefile contents

hello，my bro：
./configure -c ./config/gfortran_avx.cfg
After the configuration, the contents of the Makefile remain the same：
default: build.ninja
bash -c "source quantum_package.rc ; ninja"

build.ninja:
@bash -c ' echo '' ; echo xxxxxxxxxxxxxxxxxx ; echo "The QP is not configured yet. Please run the ./configure command" ; echo xxxxxxxxxxxxxxxxxx ; echo '' ; ./configure --help' | more

Is this normal？I need to modify the contents in the Makefile, so I hope to get your answer.

reverse PR (fix Save_for_qmcpack) did not work?

Apparenttly the function save_wavefunction_qmcpack in src/determinant/determinant.irp.f was not reverted correctly and the function for saving for qmcpack is still there. I have moved that function to the plugin so now there is a conflict.

Is it possible to revert it properly or should I put a PR?

How to execute multiple test cases at the same time

hello, I see many test cases in the/tests/input directory. I want to ask can I execute multiple test cases at the same time. Or these cases must be executed one by one.

qp_create_ezfio multiplicity

In the case where the user writes:
$ qp_create_ezfio .... -m 0
qp2 doesn't say explicitly that the multiplicity must be m >= 1.

Example:
$ qp_create_ezfio cn3.xyz -b aug-cc-pvdz -c 1 -m 0
Fatal error: exception (Invalid_argument "Strictly_positive_int : (x > 0) : x=0")

git log:
commit 6f200d9

Issue with print_wf after running CIPSI calculation

Hello,

I am able to run FCI (CIPSI) calculations, and am able to print out all determinants using qp_run print_ci_vectors, but running qp_run print_wf only seems to print 10,000 determinants which I understand is the default.

Documentation states that one can go into the determinant folder within the EZFIO and change the number of determinants that are printed with print_wf by choosing a desired # in determinants/n_det_print_wf, however I find that even if I change n_det_print_wf to, say, 100,000 , it still only prints 10,000 determinants.

Is there way around this issue I seem to be missing?

Thanks,
Ben

QP2 singularity running in parallel (OpenMPI) on multiple nodes

Hello,

I have been able to build multiple QP2 singularities by cloning the following "https://github.com/QuantumPackage/qp2 --branch=dev", and these seem to work fine when run on a single node. The code cloned from the above link is parallelized on a single node and I am able to run using multiple CPU's which provides for a significant speedup in running a CIPSI calculation.

I am having trouble, however, in running the singularity on multiple nodes. The singularity template I am using including the .def file can be found through this link: "https://github.com/Ydrnan/qp2-singularity".

Any advice in going about this in the proper way would be appreciated. I believe the issue to be improper communication between the MPI and QP2 singularity.

The following "https://apptainer.org/docs/user/1.0/mpi.html" hybrid singularity on its own works in parallel on multiple nodes on our HPC, How can I implement MPI use on multiple nodes within QP2?

The openMPI version which works on our HPC using the apptainer tutorial in the above link is 4.0.5

Thank you in advance,

Ben

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