guess Module


Uses

  • module~~guess~~UsesGraph module~guess guess module~oqp_linalg oqp_linalg module~guess->module~oqp_linalg module~precision precision module~guess->module~precision module~blas_wrap blas_wrap module~oqp_linalg->module~blas_wrap module~lapack_wrap lapack_wrap module~oqp_linalg->module~lapack_wrap iso_fortran_env iso_fortran_env module~precision->iso_fortran_env module~blas_wrap->module~precision module~mathlib_types mathlib_types module~blas_wrap->module~mathlib_types module~messages messages module~blas_wrap->module~messages module~lapack_wrap->module~precision module~lapack_wrap->module~mathlib_types module~lapack_wrap->module~messages module~messages->module~precision comm_IOFILE comm_IOFILE module~messages->comm_IOFILE comm_PAR comm_PAR module~messages->comm_PAR module~io_constants io_constants module~messages->module~io_constants

Used by

  • module~~guess~~UsedByGraph module~guess guess proc~guess_hcore guess_hcore proc~guess_hcore->module~guess proc~guess_huckel guess_huckel proc~guess_huckel->module~guess proc~guess_json guess_json proc~guess_json->module~guess proc~huckel_guess huckel_guess proc~huckel_guess->module~guess proc~scf_driver scf_driver proc~scf_driver->module~guess

Subroutines

public subroutine get_ab_initio_density(alpha_density, alpha_orbital, beta_density, beta_orbital, infos, basis)

@brief this will calculatte the density matrix

Arguments

Type IntentOptional Attributes Name
real(kind=dp) :: alpha_density(:)
real(kind=dp) :: alpha_orbital(:,:)
real(kind=dp), optional :: beta_density(:)
real(kind=dp), optional :: beta_orbital(:,:)
type(information), intent(in) :: infos
type(basis_set), intent(in) :: basis

public subroutine get_ab_initio_orbital(fock_m, orbitals, orbital_e, q_m)

@brief Solve \f$ F C = \eps S C \f$

Arguments

Type IntentOptional Attributes Name
real(kind=dp) :: fock_m(*)
real(kind=dp) :: orbitals(:,:)
real(kind=dp) :: orbital_e(*)
real(kind=dp) :: q_m(:,:)

public subroutine corresponding_orbital_projection(vb, sba, va, ndoc, nact, nproj, nbf, l1co, l0)

@brief Corresponding orbital projection @param[in] nproj number of orbitals from vb to projected onto @param[in] l0 number of the first orbitals from the va space to project vb to @param[in,out] va a orbitals on entry, replaced by corresponding orbitals on exit @param[in] vb b orbitals on entry, unchanged on exit @param[in] sba overlap integrals between the two bases,

Read more…

Arguments

Type IntentOptional Attributes Name
real(kind=dp) :: vb(l1co,nproj)
real(kind=dp) :: sba(l1co,nbf)
real(kind=dp) :: va(nbf,l0)
integer :: ndoc
integer :: nact
integer :: nproj
integer :: nbf
integer :: l1co
integer :: l0

public subroutine mksphar(w, l1co, l0co, notsp, basis)

@brief Generate transformation to spherical harmonics basis

Read more…

Arguments

Type IntentOptional Attributes Name
real(kind=dp) :: w(l1co,l1co)
integer :: l1co
integer :: l0co
logical :: notsp
type(basis_set), intent(in) :: basis