run_population_analysis Subroutine

public subroutine run_population_analysis(infos, basis, orbital_pop, chg, sel)

Uses

  • proc~~run_population_analysis~~UsesGraph proc~run_population_analysis run_population_analysis module~basis_tools basis_tools proc~run_population_analysis->module~basis_tools module~mathlib mathlib proc~run_population_analysis->module~mathlib module~messages messages proc~run_population_analysis->module~messages module~oqp_tagarray_driver oqp_tagarray_driver proc~run_population_analysis->module~oqp_tagarray_driver module~precision precision proc~run_population_analysis->module~precision module~types types proc~run_population_analysis->module~types module~basis_tools->module~precision iso_fortran_env iso_fortran_env module~basis_tools->iso_fortran_env module~atomic_structure_m atomic_structure_m module~basis_tools->module~atomic_structure_m module~constants constants module~basis_tools->module~constants module~io_constants io_constants module~basis_tools->module~io_constants module~parallel parallel module~basis_tools->module~parallel module~mathlib->module~precision module~oqp_linalg oqp_linalg module~mathlib->module~oqp_linalg module~messages->module~precision comm_IOFILE comm_IOFILE module~messages->comm_IOFILE comm_PAR comm_PAR module~messages->comm_PAR module~messages->module~io_constants iso_c_binding iso_c_binding module~oqp_tagarray_driver->iso_c_binding tagarray tagarray module~oqp_tagarray_driver->tagarray module~precision->iso_fortran_env module~types->module~basis_tools module~types->module~precision module~types->iso_c_binding module~types->module~atomic_structure_m module~functionals functionals module~types->module~functionals module~types->module~parallel module~types->tagarray module~atomic_structure_m->iso_c_binding module~constants->module~precision module~functionals->module~precision module~functionals->iso_c_binding xc_f03_lib_m xc_f03_lib_m module~functionals->xc_f03_lib_m module~blas_wrap blas_wrap module~oqp_linalg->module~blas_wrap module~lapack_wrap lapack_wrap module~oqp_linalg->module~lapack_wrap module~parallel->module~precision module~parallel->iso_c_binding module~parallel->iso_fortran_env mpi mpi module~parallel->mpi module~blas_wrap->module~messages module~blas_wrap->module~precision module~mathlib_types mathlib_types module~blas_wrap->module~mathlib_types module~lapack_wrap->module~messages module~lapack_wrap->module~precision module~lapack_wrap->module~mathlib_types

@brief Run population analysis

@param[in] infos QOP handle, fortran @param[in] basis basis set @param[out] orbital_pop AO population @param[out] chg atomic partial charges @param[in] sel Mulliken(0) or Lowdin(1) analysis selector @author Vladimir Mironov @date Mar, 2023 Initial release

Arguments

Type IntentOptional Attributes Name
type(information), intent(inout) :: infos
type(basis_set), intent(in) :: basis
real(kind=dp), intent(inout), allocatable :: orbital_pop(:)
real(kind=dp), intent(inout), allocatable :: chg(:)
integer, intent(in) :: sel

Calls

proc~~run_population_analysis~~CallsGraph proc~run_population_analysis run_population_analysis interface~data_has_tags data_has_tags proc~run_population_analysis->interface~data_has_tags interface~show_message show_message proc~run_population_analysis->interface~show_message interface~tagarray_get_data tagarray_get_data proc~run_population_analysis->interface~tagarray_get_data interface~unpack_matrix unpack_matrix proc~run_population_analysis->interface~unpack_matrix proc~diag_symm_packed diag_symm_packed proc~run_population_analysis->proc~diag_symm_packed proc~oqp_dgemm_i64 oqp_dgemm_i64 proc~run_population_analysis->proc~oqp_dgemm_i64 proc~unpack_f90 UNPACK_F90 interface~unpack_matrix->proc~unpack_f90 proc~diag_symm_packed->interface~show_message dspev dspev proc~diag_symm_packed->dspev dspevx dspevx proc~diag_symm_packed->dspevx proc~oqp_dgemm_i64->interface~show_message dgemm dgemm proc~oqp_dgemm_i64->dgemm proc~unpack_f90->interface~show_message proc~oqp_dtpttr_i64 oqp_dtpttr_i64 proc~unpack_f90->proc~oqp_dtpttr_i64 proc~oqp_dtpttr_i64->interface~show_message dtpttr dtpttr proc~oqp_dtpttr_i64->dtpttr

Called by

proc~~run_population_analysis~~CalledByGraph proc~run_population_analysis run_population_analysis proc~lowdin lowdin proc~lowdin->proc~run_population_analysis proc~mulliken mulliken proc~mulliken->proc~run_population_analysis