orb_to_dens Subroutine

public subroutine orb_to_dens(d, v, x, m, n, ldv)

Uses

  • proc~~orb_to_dens~~UsesGraph proc~orb_to_dens orb_to_dens module~precision precision proc~orb_to_dens->module~precision iso_fortran_env iso_fortran_env module~precision->iso_fortran_env

@brief Compute density matrix from a set of orbitals and respective occupation numbers @detail Compute the transformation: D = V * X * V^T @param[out] d density matrix @param[in] v matrix of orbitals @param[in] x vector of occupation numbers @param[in] m number of columns in V @param[in] n dimension of D @param[in] ldv leading dimension of V

Arguments

Type IntentOptional Attributes Name
real(kind=dp), intent(out) :: d(*)
real(kind=dp), intent(in) :: v(ldv,*)
real(kind=dp), intent(in) :: x(*)
integer, intent(in) :: m
integer, intent(in) :: n
integer, intent(in) :: ldv

Calls

proc~~orb_to_dens~~CallsGraph proc~orb_to_dens orb_to_dens interface~pack_matrix pack_matrix proc~orb_to_dens->interface~pack_matrix proc~oqp_dsyr2k_i64 oqp_dsyr2k_i64 proc~orb_to_dens->proc~oqp_dsyr2k_i64 proc~pack_f90 PACK_F90 interface~pack_matrix->proc~pack_f90 dsyr2k dsyr2k proc~oqp_dsyr2k_i64->dsyr2k interface~show_message show_message proc~oqp_dsyr2k_i64->interface~show_message proc~pack_f90->interface~show_message proc~oqp_dtrttp_i64 oqp_dtrttp_i64 proc~pack_f90->proc~oqp_dtrttp_i64 proc~oqp_dtrttp_i64->interface~show_message dtrttp dtrttp proc~oqp_dtrttp_i64->dtrttp

Called by

proc~~orb_to_dens~~CalledByGraph proc~orb_to_dens orb_to_dens proc~get_ab_initio_density get_ab_initio_density proc~get_ab_initio_density->proc~orb_to_dens proc~guess_hcore guess_hcore proc~guess_hcore->proc~get_ab_initio_density proc~guess_huckel guess_huckel proc~guess_huckel->proc~get_ab_initio_density proc~guess_json guess_json proc~guess_json->proc~get_ab_initio_density proc~scf_driver scf_driver proc~scf_driver->proc~get_ab_initio_density proc~guess_hcore_c guess_hcore_C proc~guess_hcore_c->proc~guess_hcore proc~guess_huckel_c guess_huckel_C proc~guess_huckel_c->proc~guess_huckel proc~guess_json_c guess_json_C proc~guess_json_c->proc~guess_json proc~hf_energy hf_energy proc~hf_energy->proc~scf_driver