Modules

ModuleSource FileDescription
apply_basis_mod apply_basis.F90

@brief Apply selected basis set library to the molecule @details This module extracts the information about basis set from the library file. The library should be in GAMESS(US) basis set format. Then, it applies the selected basis to all atoms in the molecule. @param infos(in,out) Molecule information @param abas(in) [R] Basis set library file, GAMESS(US) format
atomic_structure_m atomic_structure.F90
base64 base64.F90
basis_library basis_library.F90
basis_tools basis_tools.F90

@brief This module contains types and subroutines to manipulate basis set @details The main goal of this module is to split SP(L) type shells onto pair of S and P shells. It significantly simplifies code for one- and two-electron integrals. @date -Sep, 2018- Initial release @author Vladimir Mironov
blas_wrap blas_wrap.F90
boys boys.F90
bragg_slater_radii bragg_slater.F90

@brief Bragg-Slater radii for determining the relative size of the polyhedra in the polyatomic integration scheme
c_interop c_interop.F90
constants constants.F90
dft dft.F90
dft_radial_grid_types radial_grid_types.F90
ecp_tool ecp.F90
eigen eigen.F90
electric_moments_mod electric_moments.F90
elements elements.F90
errcode errcode.F90
functionals functionals.F90

@brief MODULE functionals @brief The part of libxc driver @detail This module save information about DFT functional, which will work @author Igor S. Gerasimov @date July, 2019 Adding ability for Ground State and TD calculations
get_state_overlap_mod get_states_overlap.F90

@brief Module for calculating state overlaps and derivative coupling matrix elements

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get_structures_ao_overlap_mod get_basis_overlap.F90

@brief Module for calculating Atomic Orbital (AO) overlap between different geometries

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grd1 grd1.F90
grd2 grd2.F90
grd2_rys grd2_rys.F90
guess guess.F90
guess_hcore_mod guess_hcore.F90
guess_huckel_mod guess_huckel.F90
guess_json_mod guess_json.F90
hf_energy_mod hf_energy.f90
hf_gradient_mod hf_gradient.F90
huckel huckel.F90
huckel_lut huckel_lut.F90
int1 int1.F90

@author Vladimir Mironov @brief This module contains subroutines for 1-electron integrals calculation. @date Sep, 2018 Initial release
int1e_mod int1e.F90
int2_compute int2.F90
int2_pairs int2_pairs.F90
int2e_libint int_libint.F90
int2e_rotaxis int_rotaxis.F90
int2e_rys int_rys.F90
io_constants constants_io.F90
lapack_wrap lapack_wrap.F90
lebedev lebedev.F90
libecp_result ecpint.F90
libecpint_wrapper ecpint.F90
libint_f libint_f.F90
libxc libxc.F90

@brief MODULE libxc @brief The head of libxc driver @author Igor S. Gerasimov @date July, 2019 - Initial release - @date July, 2021 Making internal subroutines private

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logger logger.F90
mathlib mathlib.F90
mathlib_types mathlib_types.F90
messages messages.F90

@brief This module provides routines where the output is @details Mostly, this file is needed for simplifying of usage the LibXC interface in different software For GAMESS(US), this file can be expanded for other messages For example, aborting with printing custom message @author Igor S. Gerasimov @date July, 2021 - Initial release -

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mod_1e_primitives mod_1e_primitives.F90

@brief Helper functions and data blocks needed to compute one-electron integrals and their derivatives @author Vladimir Mironov

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mod_dft_fuzzycell dft_fuzzycell.F90
mod_dft_gridint dft_gridint.F90
mod_dft_gridint_energy dft_gridint_energy.F90
mod_dft_gridint_fxc dft_gridint_fxc.F90
mod_dft_gridint_grad dft_gridint_grad.F90
mod_dft_gridint_gxc dft_gridint_gxc.F90
mod_dft_gridint_tdxc_grad dft_gridint_tdxc_grad.F90
mod_dft_molgrid dft_molgrid.F90 Read more…
mod_dft_partfunc dft_partfunc.F90 Read more…
mod_dft_xc_libxc dft_xc_libxc.F90
mod_dft_xclib dft_xclib.F90
mod_gauss_hermite mod_gauss_hermite.F90

@brief Gauss-Hermite quadrature used in one-electron integral code @author Vladimir Mironov @date Sep, 2018 Initial release
mod_grid_storage grid_storage.F90

@brief Module to store data of DFT atomic quadratures @author Vladimir Mironov

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mod_shell_tools mod_shell_tools.F90
oqp_banner_mod oqp_banner.F90

@brief The initialization of Open Quantum Platform (OpenQP = OQP in source code level) @details This module initialize entire OQP in Fortran side. It does: 1) Setting up the log file 2) Printing out author information 3) Printing out the basic information regarding OS, date, HW Specs.

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oqp_linalg oqp_linalg.F90
oqp_tagarray_driver tagarray_driver.F90
parallel parallel.F90
pcg_mod pcg.F90
physical_constants physical_constants.F90
population_analysis population_analysis.F90
precision precision.F90

@author Vladimir Mironov

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printing printing.F90
resp_mod resp.F90
rys rys.F90
rys_lut rys_lut.F90
scf scf.F90
scf_converger scf_converger.F90
strings strings.F90
tdhf_energy_mod tdhf_energy.F90
tdhf_gradient_mod tdhf_gradient.F90
tdhf_lib tdhf_lib.F90
tdhf_mrsf_energy_mod tdhf_mrsf_energy.F90
tdhf_mrsf_lib tdhf_mrsf_lib.F90
tdhf_sf_energy_mod tdhf_sf_energy.F90
tdhf_sf_lib tdhf_sf_lib.F90
tdhf_z_vector_mod tdhf_z_vector.F90
types types.F90
util util.F90
xyz_order xyzorder.F90
module~~graph~~ModuleGraph module~apply_basis_mod apply_basis_mod module~atomic_structure_m atomic_structure_m iso_c_binding iso_c_binding module~atomic_structure_m->iso_c_binding module~base64 base64 module~base64->iso_c_binding iso_fortran_env iso_fortran_env module~base64->iso_fortran_env module~basis_library basis_library module~constants constants module~basis_library->module~constants module~elements elements module~basis_library->module~elements module~io_constants io_constants module~basis_library->module~io_constants module~strings strings module~basis_library->module~strings module~basis_library->iso_fortran_env module~basis_tools basis_tools module~basis_tools->module~atomic_structure_m module~basis_tools->module~constants module~basis_tools->module~io_constants module~parallel parallel module~basis_tools->module~parallel module~precision precision module~basis_tools->module~precision module~basis_tools->iso_fortran_env module~blas_wrap blas_wrap module~mathlib_types mathlib_types module~blas_wrap->module~mathlib_types module~messages messages module~blas_wrap->module~messages module~blas_wrap->module~precision module~boys boys module~boys->module~precision boys_lut boys_lut module~boys->boys_lut module~bragg_slater_radii bragg_slater_radii module~bragg_slater_radii->module~precision module~c_interop c_interop module~c_interop->module~messages module~types types module~c_interop->module~types module~c_interop->iso_c_binding module~constants->module~precision module~dft dft module~dft->module~basis_tools module~dft->module~io_constants module~dft->module~messages module~mod_dft_molgrid mod_dft_molgrid module~dft->module~mod_dft_molgrid module~dft->module~precision module~dft_radial_grid_types dft_radial_grid_types module~dft_radial_grid_types->module~precision module~ecp_tool ecp_tool module~ecp_tool->module~basis_tools module~libecp_result libecp_result module~ecp_tool->module~libecp_result module~libecpint_wrapper libecpint_wrapper module~ecp_tool->module~libecpint_wrapper module~ecp_tool->module~precision module~ecp_tool->iso_c_binding module~ecp_tool->iso_fortran_env module~eigen eigen module~eigen->module~mathlib_types module~eigen->module~messages module~oqp_linalg oqp_linalg module~eigen->module~oqp_linalg module~eigen->module~precision module~electric_moments_mod electric_moments_mod module~physical_constants physical_constants module~elements->module~physical_constants module~elements->module~strings module~elements->iso_fortran_env module~errcode errcode module~functionals functionals module~functionals->module~precision module~functionals->iso_c_binding xc_f03_lib_m xc_f03_lib_m module~functionals->xc_f03_lib_m module~get_state_overlap_mod get_state_overlap_mod module~get_structures_ao_overlap_mod get_structures_ao_overlap_mod module~grd1 grd1 module~grd1->module~atomic_structure_m module~grd1->module~basis_tools module~grd1->module~ecp_tool module~grd1->module~io_constants module~mathlib mathlib module~grd1->module~mathlib module~mod_1e_primitives mod_1e_primitives module~grd1->module~mod_1e_primitives module~mod_shell_tools mod_shell_tools module~grd1->module~mod_shell_tools module~grd1->module~precision module~grd1->module~types module~grd2 grd2 module~grd2->module~basis_tools module~grd2->module~constants module~grd2_rys grd2_rys module~grd2->module~grd2_rys module~int2_compute int2_compute module~grd2->module~int2_compute module~grd2->module~io_constants module~grd2->module~precision module~grd2_rys->module~basis_tools module~grd2_rys->module~constants module~grd2_rys->module~precision module~guess guess module~guess->module~oqp_linalg module~guess->module~precision module~guess_hcore_mod guess_hcore_mod module~guess_huckel_mod guess_huckel_mod module~guess_json_mod guess_json_mod module~hf_energy_mod hf_energy_mod module~hf_gradient_mod hf_gradient_mod module~hf_gradient_mod->module~basis_tools module~hf_gradient_mod->module~grd2 module~hf_gradient_mod->module~precision module~hf_gradient_mod->module~types module~huckel huckel module~huckel->module~oqp_linalg module~huckel->module~precision module~huckel_lut huckel_lut module~huckel_lut->iso_fortran_env module~int1 int1 module~int1->module~basis_tools module~int1->module~messages module~int1->module~mod_1e_primitives module~int1->module~mod_shell_tools module~int1->iso_fortran_env module~int1e_mod int1e_mod module~int2_compute->module~atomic_structure_m module~int2_compute->module~basis_tools module~int2_pairs int2_pairs module~int2_compute->module~int2_pairs module~int2e_libint int2e_libint module~int2_compute->module~int2e_libint module~int2e_rys int2e_rys module~int2_compute->module~int2e_rys module~int2_compute->module~messages module~int2_compute->module~parallel module~int2_compute->module~precision module~int2_pairs->module~precision module~int2e_libint->module~constants module~int2e_libint->module~int2_pairs module~libint_f libint_f module~int2e_libint->module~libint_f module~int2e_libint->module~precision module~int2e_libint->iso_c_binding module~int2e_rotaxis int2e_rotaxis module~int2e_rotaxis->module~basis_tools module~int2e_rotaxis->module~constants module~int2e_rotaxis->module~int2_pairs module~int2e_rotaxis->module~precision module~int2e_rotaxis->boys_lut module~int2e_rys->module~basis_tools module~int2e_rys->module~constants module~int2e_rys->module~precision module~lapack_wrap lapack_wrap module~lapack_wrap->module~mathlib_types module~lapack_wrap->module~messages module~lapack_wrap->module~precision module~lebedev lebedev module~lebedev->module~precision module~libecp_result->iso_c_binding module~libecpint_wrapper->iso_c_binding module~libint_f->iso_c_binding module~libxc libxc module~libxc->module~functionals module~libxc->module~precision module~libxc->xc_f03_lib_m module~logger logger module~logger->iso_fortran_env module~mathlib->module~oqp_linalg module~mathlib->module~precision module~messages->module~io_constants module~messages->module~precision comm_IOFILE comm_IOFILE module~messages->comm_IOFILE comm_PAR comm_PAR module~messages->comm_PAR module~mod_1e_primitives->module~constants module~mod_gauss_hermite mod_gauss_hermite module~mod_1e_primitives->module~mod_gauss_hermite module~mod_1e_primitives->module~mod_shell_tools module~rys rys module~mod_1e_primitives->module~rys module~xyz_order xyz_order module~mod_1e_primitives->module~xyz_order module~mod_1e_primitives->iso_fortran_env module~mod_dft_fuzzycell mod_dft_fuzzycell module~mod_dft_fuzzycell->module~basis_tools module~mod_dft_fuzzycell->module~mod_dft_molgrid module~mod_dft_partfunc mod_dft_partfunc module~mod_dft_fuzzycell->module~mod_dft_partfunc module~mod_dft_fuzzycell->module~precision module~mod_dft_gridint mod_dft_gridint module~mod_dft_gridint->module~basis_tools module~mod_dft_gridint->module~functionals module~mod_dft_gridint->module~io_constants module~mod_dft_gridint->module~mod_dft_molgrid module~mod_dft_xc_libxc mod_dft_xc_libxc module~mod_dft_gridint->module~mod_dft_xc_libxc module~mod_dft_gridint->module~oqp_linalg module~mod_dft_gridint->module~parallel module~mod_dft_gridint->module~precision module~mod_dft_gridint_energy mod_dft_gridint_energy module~mod_dft_gridint_energy->module~mod_dft_gridint module~mod_dft_gridint_energy->module~oqp_linalg module~mod_dft_gridint_energy->module~precision module~mod_dft_gridint_fxc mod_dft_gridint_fxc module~mod_dft_gridint_fxc->module~mod_dft_gridint module~mod_dft_gridint_fxc->module~oqp_linalg module~mod_dft_gridint_fxc->module~precision module~mod_dft_gridint_grad mod_dft_gridint_grad module~mod_dft_gridint_grad->module~mod_dft_gridint module~mod_dft_gridint_grad->module~precision module~mod_dft_gridint_gxc mod_dft_gridint_gxc module~mod_dft_gridint_gxc->module~mod_dft_gridint module~mod_dft_gridint_gxc->module~mod_dft_gridint_fxc module~mod_dft_gridint_gxc->module~oqp_linalg module~mod_dft_gridint_gxc->module~precision module~mod_dft_gridint_tdxc_grad mod_dft_gridint_tdxc_grad module~mod_dft_gridint_tdxc_grad->module~mod_dft_gridint module~mod_dft_gridint_tdxc_grad->module~precision module~mod_dft_molgrid->module~bragg_slater_radii module~mod_dft_molgrid->module~lebedev module~mod_grid_storage mod_grid_storage module~mod_dft_molgrid->module~mod_grid_storage module~mod_dft_molgrid->module~precision module~mod_dft_partfunc->module~precision module~mod_dft_xclib mod_dft_xclib module~mod_dft_xc_libxc->module~mod_dft_xclib module~mod_dft_xc_libxc->module~precision module~mod_dft_xclib->module~functionals module~mod_dft_xclib->module~precision module~mod_gauss_hermite->module~precision module~mod_grid_storage->module~precision module~mod_shell_tools->module~basis_tools module~mod_shell_tools->module~precision module~oqp_banner_mod oqp_banner_mod module~oqp_linalg->module~blas_wrap module~oqp_linalg->module~lapack_wrap module~oqp_tagarray_driver oqp_tagarray_driver module~oqp_tagarray_driver->iso_c_binding tagarray tagarray module~oqp_tagarray_driver->tagarray module~parallel->module~precision module~parallel->iso_c_binding module~parallel->iso_fortran_env mpi mpi module~parallel->mpi module~pcg_mod pcg_mod module~pcg_mod->module~precision module~pcg_mod->iso_c_binding module~physical_constants->iso_fortran_env module~population_analysis population_analysis module~precision->iso_fortran_env module~printing printing module~printing->module~precision module~resp_mod resp_mod module~resp_mod->module~oqp_linalg module~rys->module~constants module~rys->module~precision module~rys_lut rys_lut module~rys->module~rys_lut module~scf scf module~scf->module~precision module~scf_converger scf_converger module~scf_converger->module~precision module~strings->iso_c_binding module~tdhf_energy_mod tdhf_energy_mod module~tdhf_gradient_mod tdhf_gradient_mod module~tdhf_gradient_mod->module~basis_tools module~tdhf_gradient_mod->module~grd2 module~tdhf_gradient_mod->module~io_constants module~tdhf_gradient_mod->module~precision module~tdhf_gradient_mod->module~types module~tdhf_lib tdhf_lib module~tdhf_lib->module~basis_tools module~tdhf_lib->module~int2_compute module~tdhf_lib->module~oqp_linalg module~tdhf_lib->module~precision module~tdhf_mrsf_energy_mod tdhf_mrsf_energy_mod module~tdhf_mrsf_lib tdhf_mrsf_lib module~tdhf_mrsf_lib->module~basis_tools module~tdhf_mrsf_lib->module~int2_compute module~tdhf_mrsf_lib->module~oqp_linalg module~tdhf_mrsf_lib->module~precision module~tdhf_sf_energy_mod tdhf_sf_energy_mod module~tdhf_sf_lib tdhf_sf_lib module~tdhf_sf_lib->module~oqp_linalg module~tdhf_z_vector_mod tdhf_z_vector_mod module~tdhf_z_vector_mod->module~basis_tools module~tdhf_z_vector_mod->module~int2_compute module~tdhf_z_vector_mod->module~io_constants module~tdhf_z_vector_mod->module~mod_dft_molgrid module~tdhf_z_vector_mod->module~oqp_linalg module~tdhf_z_vector_mod->module~precision module~tdhf_z_vector_mod->module~tdhf_lib module~tdhf_z_vector_mod->module~types module~types->module~atomic_structure_m module~types->module~basis_tools module~types->module~functionals module~types->module~parallel module~types->module~precision module~types->iso_c_binding module~types->tagarray module~util util module~util->module~precision proc~antisymmetrize_matrix antisymmetrize_matrix proc~antisymmetrize_matrix->module~precision proc~apply_basis_c apply_basis_C proc~apply_basis_c->module~c_interop proc~apply_basis_c->module~types proc~atomic_structure_center atomic_structure%atomic_structure_center proc~atomic_structure_center->module~strings proc~build_pfon_density build_pfon_density proc~build_pfon_density->module~mathlib proc~build_pfon_density->module~precision proc~c_f_char c_f_char proc~c_f_char->iso_c_binding proc~check_states_phase check_states_phase proc~check_states_phase->module~io_constants proc~check_states_phase->module~precision proc~check_status check_status proc~check_status->module~messages proc~comp_det comp_det proc~comp_det->module~precision proc~compute_states_overlap compute_states_overlap proc~compute_states_overlap->module~precision proc~compute_states_overlap->module~types proc~compute~2 xc_libxc_t%compute proc~compute~2->module~functionals proc~corresponding_orbital_projection corresponding_orbital_projection proc~corresponding_orbital_projection->module~eigen proc~derexc_blk derexc_blk proc~derexc_blk->module~basis_tools proc~derexc_blk->module~mod_dft_gridint proc~derexc_blk->module~mod_dft_molgrid proc~derexc_blk->module~types proc~dft_fc_blk dft_fc_blk proc~dft_fc_blk->module~basis_tools proc~dft_initialize dft_initialize proc~dft_initialize->module~basis_tools proc~dft_initialize->module~types proc~dftclean dftclean proc~dftclean->module~libxc proc~dftclean->module~types proc~dftder dftder proc~dftder->module~mathlib proc~dftder->module~mod_dft_gridint_grad proc~dftder->module~oqp_tagarray_driver proc~dftder->module~types proc~dftexcor dftexcor proc~dftexcor->module~basis_tools proc~dftexcor->module~mod_dft_gridint_energy proc~dftexcor->module~types proc~diag_symm_full diag_symm_full proc~diag_symm_full->module~messages proc~diag_symm_packed diag_symm_packed proc~diag_symm_packed->module~messages proc~dmatd_blk dmatd_blk proc~dmatd_blk->module~basis_tools proc~dmatd_blk->module~mod_dft_gridint proc~dmatd_blk->module~mod_dft_molgrid proc~dmatd_blk->module~types proc~e_charge_repulsion e_charge_repulsion proc~e_charge_repulsion->module~precision proc~eijden eijden proc~eijden->module~mathlib proc~eijden->module~messages proc~eijden->module~oqp_tagarray_driver proc~electric_moments electric_moments proc~electric_moments->module~basis_tools proc~electric_moments->module~int1 proc~electric_moments->module~io_constants proc~electric_moments->module~mathlib proc~electric_moments->module~messages proc~electric_moments->module~oqp_tagarray_driver proc~electric_moments->module~physical_constants proc~electric_moments->module~strings proc~electric_moments->module~types proc~electric_moments->module~xyz_order proc~electrostatic_potential electrostatic_potential proc~electrostatic_potential->module~precision proc~esum esum proc~esum->module~precision proc~f_c_char f_c_char proc~f_c_char->iso_c_binding proc~fock_jk fock_jk proc~fock_jk->module~basis_tools proc~fock_jk->module~int2_compute proc~fock_jk->module~io_constants proc~fock_jk->module~precision proc~fock_jk->module~types proc~fock_jk->module~util proc~form_rohf_fock form_rohf_fock proc~form_rohf_fock->module~mathlib proc~fstring fstring proc~fstring->iso_c_binding proc~get_ab_initio_density get_ab_initio_density proc~get_ab_initio_density->module~basis_tools proc~get_ab_initio_density->module~mathlib proc~get_ab_initio_density->module~messages proc~get_ab_initio_density->module~types proc~get_ab_initio_orbital get_ab_initio_orbital proc~get_ab_initio_orbital->module~eigen proc~get_ab_initio_orbital->module~mathlib proc~get_ab_initio_orbital->module~messages proc~get_dcv get_dcv proc~get_dcv->module~io_constants proc~get_dcv->module~precision proc~get_mrsf_transition_density get_mrsf_transition_density proc~get_mrsf_transition_density->module~messages proc~get_mrsf_transition_density->module~precision proc~get_mrsf_transition_density->module~types proc~get_spin_square get_spin_square proc~get_spin_square->module~mathlib proc~get_spin_square->module~messages proc~get_spin_square->module~precision proc~get_state_overlap_c get_state_overlap_C proc~get_state_overlap_c->module~c_interop proc~get_state_overlap_c->module~types proc~get_states_overlap get_states_overlap proc~get_states_overlap->module~atomic_structure_m proc~get_states_overlap->module~basis_tools proc~get_states_overlap->module~io_constants proc~get_states_overlap->module~messages proc~get_states_overlap->module~oqp_tagarray_driver proc~get_states_overlap->module~precision proc~get_states_overlap->module~strings proc~get_states_overlap->module~tdhf_mrsf_lib proc~get_states_overlap->module~types proc~get_states_overlap->module~util proc~get_structures_ao_overlap get_structures_ao_overlap proc~get_structures_ao_overlap->module~atomic_structure_m proc~get_structures_ao_overlap->module~basis_tools proc~get_structures_ao_overlap->module~constants proc~get_structures_ao_overlap->module~int1 proc~get_structures_ao_overlap->module~io_constants proc~get_structures_ao_overlap->module~messages proc~get_structures_ao_overlap->module~oqp_tagarray_driver proc~get_structures_ao_overlap->module~precision proc~get_structures_ao_overlap->module~strings proc~get_structures_ao_overlap->module~types proc~get_structures_ao_overlap->module~util proc~get_structures_ao_overlap_c get_structures_ao_overlap_C proc~get_structures_ao_overlap_c->module~c_interop proc~get_structures_ao_overlap_c->module~types proc~get_td_transition_dipole get_td_transition_dipole proc~get_td_transition_dipole->module~basis_tools proc~get_td_transition_dipole->module~int1 proc~get_td_transition_dipole->module~mathlib proc~get_td_transition_dipole->module~messages proc~get_td_transition_dipole->module~tdhf_lib proc~get_td_transition_dipole->module~types proc~get_trans_den get_trans_den proc~get_trans_den->module~precision proc~get_transition_density get_transition_density proc~get_transition_density->module~messages proc~get_transition_density->module~precision proc~get_transition_density->module~tdhf_lib proc~get_transition_dipole get_transition_dipole proc~get_transition_dipole->module~basis_tools proc~get_transition_dipole->module~int1 proc~get_transition_dipole->module~mathlib proc~get_transition_dipole->module~messages proc~get_transition_dipole->module~precision proc~grad_1e_ecp grad_1e_ecp proc~grad_1e_ecp->module~parallel proc~grad_1e_ecp->module~types proc~grd2_driver grd2_driver proc~grd2_driver->module~basis_tools proc~grd2_driver->module~types proc~grd2_rys_compute grd2_rys_compute proc~grd2_rys_compute->module~int2_pairs proc~guess_hcore guess_hcore proc~guess_hcore->module~basis_tools proc~guess_hcore->module~guess proc~guess_hcore->module~io_constants proc~guess_hcore->module~mathlib proc~guess_hcore->module~messages proc~guess_hcore->module~oqp_tagarray_driver proc~guess_hcore->module~precision proc~guess_hcore->module~printing proc~guess_hcore->module~strings proc~guess_hcore->module~types proc~guess_hcore->module~util proc~guess_hcore_c guess_hcore_C proc~guess_hcore_c->module~c_interop proc~guess_hcore_c->module~types proc~guess_huckel guess_huckel proc~guess_huckel->module~basis_tools proc~guess_huckel->module~guess proc~guess_huckel->module~huckel proc~guess_huckel->module~io_constants proc~guess_huckel->module~mathlib proc~guess_huckel->module~messages proc~guess_huckel->module~oqp_tagarray_driver proc~guess_huckel->module~parallel proc~guess_huckel->module~precision proc~guess_huckel->module~printing proc~guess_huckel->module~strings proc~guess_huckel->module~types proc~guess_huckel->module~util proc~guess_huckel->iso_c_binding proc~guess_huckel_c guess_huckel_C proc~guess_huckel_c->module~c_interop proc~guess_huckel_c->module~types proc~guess_json guess_json proc~guess_json->module~basis_tools proc~guess_json->module~guess proc~guess_json->module~io_constants proc~guess_json->module~messages proc~guess_json->module~oqp_tagarray_driver proc~guess_json->module~parallel proc~guess_json->module~precision proc~guess_json->module~printing proc~guess_json->module~types proc~guess_json->module~util proc~guess_json_c guess_json_C proc~guess_json_c->module~c_interop proc~guess_json_c->module~types proc~hf_energy hf_energy proc~hf_energy->module~basis_tools proc~hf_energy->module~dft proc~hf_energy->module~io_constants proc~hf_energy->module~messages proc~hf_energy->module~mod_dft_molgrid proc~hf_energy->module~oqp_tagarray_driver proc~hf_energy->module~printing proc~hf_energy->module~scf proc~hf_energy->module~strings proc~hf_energy->module~types proc~hf_gradient hf_gradient proc~hf_gradient->module~dft proc~hf_gradient->module~grd1 proc~hf_gradient->module~io_constants proc~hf_gradient->module~mod_dft_molgrid proc~hf_gradient->module~printing proc~hf_gradient->module~strings proc~hf_gradient->module~util proc~huckel_guess huckel_guess proc~huckel_guess->module~basis_tools proc~huckel_guess->module~constants proc~huckel_guess->module~guess proc~huckel_guess->module~int1 proc~huckel_guess->module~mathlib proc~huckel_guess->module~messages proc~huckel_guess->module~types proc~iatogen iatogen proc~iatogen->module~precision proc~inivec inivec proc~inivec->module~precision proc~int1e int1e proc~int1e->module~basis_tools proc~int1e->module~constants proc~int1e->module~int1 proc~int1e->module~io_constants proc~int1e->module~messages proc~int1e->module~oqp_tagarray_driver proc~int1e->module~physical_constants proc~int1e->module~precision proc~int1e->module~printing proc~int1e->module~strings proc~int1e->module~types proc~int2_rys_compute int2_rys_compute proc~int2_rys_compute->module~int2_pairs proc~int2_td_data_t_parallel_stop int2_td_data_t%int2_td_data_t_parallel_stop proc~int2_td_data_t_parallel_stop->module~mathlib proc~ints_exchange ints_exchange proc~ints_exchange->module~constants proc~ints_exchange->module~int2e_libint proc~ints_exchange->module~int2e_rotaxis proc~ints_exchange->module~int2e_rys proc~ints_exchange->module~types proc~ints_exchange->iso_c_binding proc~lebedev_get_grid lebedev_get_grid proc~lebedev_get_grid->module~messages proc~libint_compute_eri libint_compute_eri proc~libint_compute_eri->module~basis_tools proc~libint_compute_eri->boys_lut proc~libint_print_eri libint_print_eri proc~libint_print_eri->module~basis_tools proc~libint_print_eri->module~constants proc~libxc_input libxc_input proc~libxc_input->module~messages proc~libxc_input->module~types proc~lowdin lowdin proc~lowdin->module~basis_tools proc~lowdin->module~io_constants proc~lowdin->module~messages proc~lowdin->module~precision proc~lowdin->module~strings proc~lowdin->module~types proc~matrix_invsqrt matrix_invsqrt proc~matrix_invsqrt->module~eigen proc~matrix_invsqrt->module~messages proc~measure_time measure_time proc~measure_time->iso_fortran_env proc~mksphar mksphar proc~mksphar->module~basis_tools proc~mksphar->module~messages proc~mntoia mntoia proc~mntoia->module~precision proc~mo_overlap mo_overlap proc~mo_overlap->module~precision proc~mo_reorder mo_reorder proc~mo_reorder->module~io_constants proc~mo_reorder->module~precision proc~mo_reorder->module~types proc~mo_to_ao mo_to_ao proc~mo_to_ao->module~mathlib proc~mo_to_ao->module~oqp_linalg proc~mrinivec mrinivec proc~mrinivec->module~io_constants proc~mrinivec->module~precision proc~mrinivec->module~types proc~mrsf_tlf mrsf_tlf proc~mrsf_tlf->module~precision proc~mrsf_tlf->module~types proc~mrsfcbc mrsfcbc proc~mrsfcbc->module~io_constants proc~mrsfcbc->module~messages proc~mrsfcbc->module~precision proc~mrsfcbc->module~types proc~mrsfesum mrsfesum proc~mrsfesum->module~io_constants proc~mrsfesum->module~messages proc~mrsfesum->module~precision proc~mrsfesum->module~types proc~mrsfmntoia mrsfmntoia proc~mrsfmntoia->module~io_constants proc~mrsfmntoia->module~messages proc~mrsfmntoia->module~precision proc~mrsfmntoia->module~types proc~mrsfqroesum mrsfqroesum proc~mrsfqroesum->module~precision proc~mrsfqropcal mrsfqropcal proc~mrsfqropcal->module~precision proc~mrsfqrorhs mrsfqrorhs proc~mrsfqrorhs->module~precision proc~mrsfqrowcal mrsfqrowcal proc~mrsfqrowcal->module~precision proc~mrsfrowcal mrsfrowcal proc~mrsfrowcal->module~precision proc~mrsfsp mrsfsp proc~mrsfsp->module~messages proc~mrsfsp->module~precision proc~mrsfxvec mrsfxvec proc~mrsfxvec->module~messages proc~mrsfxvec->module~precision proc~mrsfxvec->module~types proc~mulliken mulliken proc~mulliken->module~basis_tools proc~mulliken->module~io_constants proc~mulliken->module~messages proc~mulliken->module~precision proc~mulliken->module~strings proc~mulliken->module~types proc~multipole_integrals multipole_integrals proc~multipole_integrals->module~basis_tools proc~multipole_integrals->module~io_constants proc~multipole_integrals->module~precision proc~multipole_integrals->module~printing proc~omp_hst omp_hst proc~omp_hst->module~basis_tools proc~omp_hst->module~ecp_tool proc~omp_hst->module~io_constants proc~omp_hst->module~parallel proc~omp_hst->module~precision proc~omp_hst->module~printing proc~omp_hst->iso_c_binding proc~omp_hst->iso_fortran_env proc~oqp_apply_basis oqp_apply_basis proc~oqp_apply_basis->module~atomic_structure_m proc~oqp_apply_basis->module~messages proc~oqp_apply_basis->module~oqp_tagarray_driver proc~oqp_apply_basis->module~parallel proc~oqp_apply_basis->module~strings proc~oqp_apply_basis->module~types basis_api basis_api proc~oqp_apply_basis->basis_api proc~oqp_apply_basis->iso_c_binding proc~oqp_banner oqp_banner proc~oqp_banner->module~messages proc~oqp_banner->module~oqp_tagarray_driver proc~oqp_banner->module~parallel proc~oqp_banner->module~types proc~oqp_banner->iso_c_binding proc~oqp_banner_c oqp_banner_C proc~oqp_banner_c->module~c_interop proc~oqp_banner_c->module~types proc~oqp_resp_charges oqp_resp_charges proc~oqp_resp_charges->module~basis_tools proc~oqp_resp_charges->module~elements proc~oqp_resp_charges->module~int1 proc~oqp_resp_charges->module~io_constants proc~oqp_resp_charges->module~lebedev proc~oqp_resp_charges->module~mathlib proc~oqp_resp_charges->module~messages proc~oqp_resp_charges->module~oqp_tagarray_driver proc~oqp_resp_charges->module~precision proc~oqp_resp_charges->module~strings proc~oqp_resp_charges->module~types proc~oqp_tdhf_z_vector oqp_tdhf_z_vector proc~oqp_tdhf_z_vector->module~dft proc~oqp_tdhf_z_vector->module~mathlib proc~oqp_tdhf_z_vector->module~messages proc~oqp_tdhf_z_vector->module~mod_dft_gridint_fxc proc~oqp_tdhf_z_vector->module~mod_dft_gridint_gxc proc~oqp_tdhf_z_vector->module~mod_dft_molgrid proc~oqp_tdhf_z_vector->module~oqp_tagarray_driver proc~oqp_tdhf_z_vector->module~pcg_mod proc~oqp_tdhf_z_vector->module~printing proc~oqp_tdhf_z_vector->module~strings proc~oqp_tdhf_z_vector->module~tdhf_lib proc~oqp_tdhf_z_vector->module~tdhf_sf_lib proc~oqp_tdhf_z_vector->module~util proc~orb_to_dens orb_to_dens proc~orb_to_dens->module~precision proc~orthogonal_transform orthogonal_transform proc~orthogonal_transform->module~messages proc~orthogonal_transform2 orthogonal_transform2 proc~orthogonal_transform2->module~messages proc~orthogonal_transform_sym orthogonal_transform_sym proc~orthogonal_transform_sym->module~messages proc~ov_exact ov_exact proc~ov_exact->module~precision proc~pcg_optimize pcg_optimize proc~pcg_optimize->module~messages proc~pcgb pcgb proc~pcgb->module~precision proc~pcgrbpini pcgrbpini proc~pcgrbpini->module~precision proc~pfon_occupations pfon_occupations proc~pfon_occupations->module~precision proc~print_eigvec_vals_labeled print_eigvec_vals_labeled proc~print_eigvec_vals_labeled->module~basis_tools proc~print_eigvec_vals_labeled->module~io_constants proc~print_eigvec_vals_labeled->module~messages proc~print_eigvec_vals_labeled->module~oqp_tagarray_driver proc~print_eigvec_vals_labeled->module~types proc~print_ev_sol print_ev_sol proc~print_ev_sol->module~io_constants proc~print_geo print_geo proc~print_geo->module~basis_tools proc~print_geo->module~io_constants proc~print_geo->module~physical_constants proc~print_mo_range print_mo_range proc~print_mo_range->module~basis_tools proc~print_mo_range->module~io_constants proc~print_mo_range->module~types proc~print_module_info print_module_info proc~print_module_info->module~io_constants proc~print_nac print_nac proc~print_nac->module~io_constants proc~print_nac->module~precision proc~print_nac->module~types proc~print_results print_results proc~print_results->module~physical_constants proc~print_results->module~precision proc~print_results~2 print_results proc~print_results~2->module~physical_constants proc~print_results~2->module~precision proc~print_results~2->module~types proc~print_scf_energy print_scf_energy proc~print_scf_energy->module~io_constants proc~print_scf_energy->module~precision proc~print_square print_square proc~print_square->module~io_constants proc~print_sym print_sym proc~print_sym->module~io_constants proc~print_sym_labeled print_sym_labeled proc~print_sym_labeled->module~basis_tools proc~print_sym_labeled->module~io_constants proc~print_sym_labeled->module~precision proc~print_sympack print_sympack proc~print_sympack->module~io_constants proc~prune_basis prune_basis proc~prune_basis->module~atomic_structure_m proc~prune_basis->module~constants proc~reordermos reordermos proc~reordermos->module~precision proc~resp_charges_c resp_charges_C proc~resp_charges_c->module~c_interop proc~resp_charges_c->module~strings proc~resp_charges_c->module~types proc~rpaechk rpaechk proc~rpaechk->module~precision proc~rpaeig rpaeig proc~rpaeig->module~eigen proc~rpaeig->module~precision proc~rpaexpndv rpaexpndv proc~rpaexpndv->module~precision proc~rpanewb rpanewb proc~rpanewb->module~precision proc~rpaprint rpaprint proc~rpaprint->module~io_constants proc~rpaprint->module~physical_constants proc~rpaprint->module~precision proc~rparedms rparedms proc~rparedms->module~precision proc~rparesvec rparesvec proc~rparesvec->module~precision proc~rpavnorm rpavnorm proc~rpavnorm->module~precision proc~run_population_analysis run_population_analysis proc~run_population_analysis->module~basis_tools proc~run_population_analysis->module~mathlib proc~run_population_analysis->module~messages proc~run_population_analysis->module~oqp_tagarray_driver proc~run_population_analysis->module~precision proc~run_population_analysis->module~types proc~run_xc run_xc proc~run_xc->module~basis_tools proc~rys_print_eri rys_print_eri proc~rys_print_eri->module~constants proc~scf_driver scf_driver proc~scf_driver->module~basis_tools proc~scf_driver->module~constants proc~scf_driver->module~dft proc~scf_driver->module~guess proc~scf_driver->module~int2_compute proc~scf_driver->module~io_constants proc~scf_driver->module~mathlib proc~scf_driver->module~messages proc~scf_driver->module~mod_dft_molgrid proc~scf_driver->module~oqp_tagarray_driver proc~scf_driver->module~precision proc~scf_driver->module~printing proc~scf_driver->module~scf_converger proc~scf_driver->module~types proc~scf_driver->module~util proc~schmd schmd proc~schmd->module~messages proc~schmd->iso_fortran_env proc~sfdmat sfdmat proc~sfdmat->module~mathlib proc~sfdmat->module~precision proc~sfdmat->module~tdhf_lib proc~sfesum sfesum proc~sfesum->module~precision proc~sfqvec sfqvec proc~sfqvec->module~precision proc~sfresvec sfresvec proc~sfresvec->module~precision proc~sfroesum sfroesum proc~sfroesum->module~precision proc~sfrogen sfrogen proc~sfrogen->module~precision proc~sfrolhs sfrolhs proc~sfrolhs->module~precision proc~sfromcal sfromcal proc~sfromcal->module~precision proc~sfropcal sfropcal proc~sfropcal->module~precision proc~sfrorhs sfrorhs proc~sfrorhs->module~precision proc~sfrowcal sfrowcal proc~sfrowcal->module~precision proc~shell_den_screen_mrsf shell_den_screen_mrsf proc~shell_den_screen_mrsf->module~basis_tools proc~shell_den_screen_mrsf->module~types proc~shlrpagrd shlrpagrd proc~shlrpagrd->module~basis_tools proc~shlrpagrd->module~precision proc~shlrpagrd->module~types proc~shltd shltd proc~shltd->module~basis_tools proc~shltd->module~precision proc~shltd->module~types proc~solve_linear_equations solve_linear_equations proc~solve_linear_equations->module~messages proc~solve_linear_equations->module~precision proc~symmetrize_matrices symmetrize_matrices proc~symmetrize_matrices->module~mathlib proc~symmetrize_matrix symmetrize_matrix proc~symmetrize_matrix->module~precision proc~td_print_results td_print_results proc~td_print_results->module~io_constants proc~td_print_results->module~physical_constants proc~tddft_fxc tddft_fxc proc~tddft_fxc->module~basis_tools proc~tddft_fxc->module~mathlib proc~tddft_fxc->module~mod_dft_gridint proc~tddft_fxc->module~mod_dft_molgrid proc~tddft_fxc->module~types proc~tddft_gxc tddft_gxc proc~tddft_gxc->module~basis_tools proc~tddft_gxc->module~mathlib proc~tddft_gxc->module~mod_dft_gridint proc~tddft_gxc->module~mod_dft_molgrid proc~tddft_gxc->module~types proc~tddft_xc_gradient tddft_xc_gradient proc~tddft_xc_gradient->module~basis_tools proc~tddft_xc_gradient->module~mod_dft_gridint proc~tddft_xc_gradient->module~mod_dft_molgrid proc~tddft_xc_gradient->module~types proc~tdhf_1e_grad tdhf_1e_grad proc~tdhf_1e_grad->module~basis_tools proc~tdhf_1e_grad->module~constants proc~tdhf_1e_grad->module~grd1 proc~tdhf_1e_grad->module~mathlib proc~tdhf_1e_grad->module~messages proc~tdhf_1e_grad->module~oqp_tagarray_driver proc~tdhf_1e_grad->module~precision proc~tdhf_1e_grad->module~types proc~tdhf_1e_grad->module~util proc~tdhf_2e_grad tdhf_2e_grad proc~tdhf_2e_grad->module~basis_tools proc~tdhf_2e_grad->module~messages proc~tdhf_2e_grad->module~precision proc~tdhf_2e_grad->module~types proc~tdhf_energy tdhf_energy proc~tdhf_energy->module~basis_tools proc~tdhf_energy->module~dft proc~tdhf_energy->module~int2_compute proc~tdhf_energy->module~io_constants proc~tdhf_energy->module~mathlib proc~tdhf_energy->module~messages proc~tdhf_energy->module~mod_dft_gridint_fxc proc~tdhf_energy->module~mod_dft_molgrid proc~tdhf_energy->module~oqp_tagarray_driver proc~tdhf_energy->module~precision proc~tdhf_energy->module~printing proc~tdhf_energy->module~strings proc~tdhf_energy->module~tdhf_lib proc~tdhf_energy->module~types proc~tdhf_energy->module~util proc~tdhf_energy_c tdhf_energy_C proc~tdhf_energy_c->module~c_interop proc~tdhf_energy_c->module~types proc~tdhf_gradient tdhf_gradient proc~tdhf_gradient->module~basis_tools proc~tdhf_gradient->module~dft proc~tdhf_gradient->module~grd1 proc~tdhf_gradient->module~io_constants proc~tdhf_gradient->module~mathlib proc~tdhf_gradient->module~messages proc~tdhf_gradient->module~mod_dft_gridint_tdxc_grad proc~tdhf_gradient->module~mod_dft_molgrid proc~tdhf_gradient->module~oqp_tagarray_driver proc~tdhf_gradient->module~printing proc~tdhf_gradient->module~strings proc~tdhf_gradient->module~tdhf_lib proc~tdhf_gradient->module~types proc~tdhf_gradient->module~util proc~tdhf_gradient_c tdhf_gradient_C proc~tdhf_gradient_c->module~c_interop proc~tdhf_gradient_c->module~strings proc~tdhf_mrsf_energy tdhf_mrsf_energy proc~tdhf_mrsf_energy->module~basis_tools proc~tdhf_mrsf_energy->module~int2_compute proc~tdhf_mrsf_energy->module~io_constants proc~tdhf_mrsf_energy->module~mathlib proc~tdhf_mrsf_energy->module~messages proc~tdhf_mrsf_energy->module~oqp_linalg proc~tdhf_mrsf_energy->module~oqp_tagarray_driver proc~tdhf_mrsf_energy->module~precision proc~tdhf_mrsf_energy->module~printing proc~tdhf_mrsf_energy->module~strings proc~tdhf_mrsf_energy->module~tdhf_lib proc~tdhf_mrsf_energy->module~tdhf_mrsf_lib proc~tdhf_mrsf_energy->module~tdhf_sf_lib proc~tdhf_mrsf_energy->module~types proc~tdhf_mrsf_energy->module~util proc~tdhf_mrsf_energy_c tdhf_mrsf_energy_C proc~tdhf_mrsf_energy_c->module~c_interop proc~tdhf_mrsf_energy_c->module~types proc~tdhf_sf_energy tdhf_sf_energy proc~tdhf_sf_energy->module~basis_tools proc~tdhf_sf_energy->module~int2_compute proc~tdhf_sf_energy->module~io_constants proc~tdhf_sf_energy->module~mathlib proc~tdhf_sf_energy->module~messages proc~tdhf_sf_energy->module~oqp_linalg proc~tdhf_sf_energy->module~oqp_tagarray_driver proc~tdhf_sf_energy->module~precision proc~tdhf_sf_energy->module~printing proc~tdhf_sf_energy->module~strings proc~tdhf_sf_energy->module~tdhf_lib proc~tdhf_sf_energy->module~tdhf_sf_lib proc~tdhf_sf_energy->module~types proc~tdhf_sf_energy->module~util proc~tdhf_sf_energy_c tdhf_sf_energy_C proc~tdhf_sf_energy_c->module~c_interop proc~tdhf_sf_energy_c->module~types proc~tdhf_unrelaxed_density tdhf_unrelaxed_density proc~tdhf_unrelaxed_density->module~mathlib proc~tdhf_unrelaxed_density->module~precision proc~tdhf_z_vector_c tdhf_z_vector_C proc~tdhf_z_vector_c->module~c_interop proc~tdhf_z_vector_c->module~strings proc~tdhf_z_vector_c->module~types proc~tlf_exp tlf_exp proc~tlf_exp->module~precision proc~traceprod_sym_packed traceprod_sym_packed proc~traceprod_sym_packed->module~precision proc~trfrmb trfrmb proc~trfrmb->module~precision proc~triangular_to_full triangular_to_full proc~triangular_to_full->module~messages proc~triangular_to_full->module~precision proc~utddft_fxc utddft_fxc proc~utddft_fxc->module~basis_tools proc~utddft_fxc->module~mathlib proc~utddft_fxc->module~mod_dft_gridint proc~utddft_fxc->module~mod_dft_molgrid proc~utddft_fxc->module~types proc~utddft_xc_gradient utddft_xc_gradient proc~utddft_xc_gradient->module~basis_tools proc~utddft_xc_gradient->module~mod_dft_gridint proc~utddft_xc_gradient->module~mod_dft_molgrid proc~utddft_xc_gradient->module~types
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