oqp_tagarray_driver Module


Uses

  • module~~oqp_tagarray_driver~~UsesGraph module~oqp_tagarray_driver oqp_tagarray_driver iso_c_binding iso_c_binding module~oqp_tagarray_driver->iso_c_binding tagarray tagarray module~oqp_tagarray_driver->tagarray

Used by

  • module~~oqp_tagarray_driver~~UsedByGraph module~oqp_tagarray_driver oqp_tagarray_driver proc~dftder dftder proc~dftder->module~oqp_tagarray_driver proc~eijden eijden proc~eijden->module~oqp_tagarray_driver proc~electric_moments electric_moments proc~electric_moments->module~oqp_tagarray_driver proc~get_states_overlap get_states_overlap proc~get_states_overlap->module~oqp_tagarray_driver proc~get_structures_ao_overlap get_structures_ao_overlap proc~get_structures_ao_overlap->module~oqp_tagarray_driver proc~guess_hcore guess_hcore proc~guess_hcore->module~oqp_tagarray_driver proc~guess_huckel guess_huckel proc~guess_huckel->module~oqp_tagarray_driver proc~guess_json guess_json proc~guess_json->module~oqp_tagarray_driver proc~hf_energy hf_energy proc~hf_energy->module~oqp_tagarray_driver proc~int1e int1e proc~int1e->module~oqp_tagarray_driver proc~oqp_apply_basis oqp_apply_basis proc~oqp_apply_basis->module~oqp_tagarray_driver proc~oqp_banner oqp_banner proc~oqp_banner->module~oqp_tagarray_driver proc~oqp_resp_charges oqp_resp_charges proc~oqp_resp_charges->module~oqp_tagarray_driver proc~oqp_tdhf_z_vector oqp_tdhf_z_vector proc~oqp_tdhf_z_vector->module~oqp_tagarray_driver proc~print_eigvec_vals_labeled print_eigvec_vals_labeled proc~print_eigvec_vals_labeled->module~oqp_tagarray_driver proc~run_population_analysis run_population_analysis proc~run_population_analysis->module~oqp_tagarray_driver proc~scf_driver scf_driver proc~scf_driver->module~oqp_tagarray_driver proc~tdhf_1e_grad tdhf_1e_grad proc~tdhf_1e_grad->module~oqp_tagarray_driver proc~tdhf_energy tdhf_energy proc~tdhf_energy->module~oqp_tagarray_driver proc~tdhf_gradient tdhf_gradient proc~tdhf_gradient->module~oqp_tagarray_driver proc~tdhf_mrsf_energy tdhf_mrsf_energy proc~tdhf_mrsf_energy->module~oqp_tagarray_driver proc~tdhf_sf_energy tdhf_sf_energy proc~tdhf_sf_energy->module~oqp_tagarray_driver

Variables

Type Visibility Attributes Name Initial
character(len=*), public, parameter :: OQP_prefix = "OQP::"
character(len=*), public, parameter :: OQP_DM_A = OQP_prefix//"DM_A"
character(len=*), public, parameter :: OQP_DM_B = OQP_prefix//"DM_B"
character(len=*), public, parameter :: OQP_FOCK_A = OQP_prefix//"FOCK_A"
character(len=*), public, parameter :: OQP_FOCK_B = OQP_prefix//"FOCK_B"
character(len=*), public, parameter :: OQP_E_MO_A = OQP_prefix//"E_MO_A"
character(len=*), public, parameter :: OQP_E_MO_B = OQP_prefix//"E_MO_B"
character(len=*), public, parameter :: OQP_VEC_MO_A = OQP_prefix//"VEC_MO_A"
character(len=*), public, parameter :: OQP_VEC_MO_B = OQP_prefix//"VEC_MO_B"
character(len=*), public, parameter :: OQP_Hcore = OQP_prefix//"Hcore"
character(len=*), public, parameter :: OQP_SM = OQP_prefix//"SM"
character(len=*), public, parameter :: OQP_TM = OQP_prefix//"TM"
character(len=*), public, parameter :: OQP_WAO = OQP_prefix//"WAO"
character(len=*), public, parameter :: OQP_td_abxc = OQP_prefix//"td_abxc"
character(len=*), public, parameter :: OQP_td_bvec_mo = OQP_prefix//"td_bvec_mo"
character(len=*), public, parameter :: OQP_td_mrsf_density = OQP_prefix//"td_mrsf_density"
character(len=*), public, parameter :: OQP_td_p = OQP_prefix//"td_p"
character(len=*), public, parameter :: OQP_td_t = OQP_prefix//"td_t"
character(len=*), public, parameter :: OQP_td_xpy = OQP_prefix//"td_xpy"
character(len=*), public, parameter :: OQP_td_xmy = OQP_prefix//"td_xmy"
character(len=*), public, parameter :: OQP_td_energies = OQP_prefix//"td_energies"
character(len=*), public, parameter :: OQP_log_filename = OQP_prefix//"log_filename"
character(len=*), public, parameter :: OQP_basis_filename = OQP_prefix//"basis_filename"
character(len=*), public, parameter :: OQP_hbasis_filename = OQP_prefix//"hbasis_filename"
character(len=*), public, parameter :: OQP_xyz_old = OQP_prefix//"xyz_old"
character(len=*), public, parameter :: OQP_overlap_ao = OQP_prefix//"overlap_ao_non_orthogonal"
character(len=*), public, parameter :: OQP_overlap_mo = OQP_prefix//"overlap_mo_non_orthogonal"
character(len=*), public, parameter :: OQP_E_MO_A_old = OQP_prefix//"E_MO_A_old"
character(len=*), public, parameter :: OQP_E_MO_B_old = OQP_prefix//"E_MO_B_old"
character(len=*), public, parameter :: OQP_VEC_MO_A_old = OQP_prefix//"VEC_MO_A_old"
character(len=*), public, parameter :: OQP_VEC_MO_B_old = OQP_prefix//"VEC_MO_B_old"
character(len=*), public, parameter :: OQP_td_bvec_mo_old = OQP_prefix//"td_bvec_mo_old"
character(len=*), public, parameter :: OQP_td_energies_old = OQP_prefix//"td_energies_old"
character(len=*), public, parameter :: OQP_nac = OQP_prefix//"nac"
character(len=*), public, parameter :: OQP_td_states_phase = OQP_prefix//"td_states_phase"
character(len=*), public, parameter :: OQP_td_states_overlap = OQP_prefix//"td_states_overlap"
character(len=*), public, parameter :: OQP_DM_A_comment = "Alpha-spin triangle Density matrix"
character(len=*), public, parameter :: OQP_DM_B_comment = "Beta-spin triangle Density matrix"
character(len=*), public, parameter :: OQP_FOCK_A_comment = "Alpha-spin triangle Fock matrix"
character(len=*), public, parameter :: OQP_FOCK_B_comment = "Beta-spin triangle Fock matrix"
character(len=*), public, parameter :: OQP_E_MO_A_comment = "Energies of alpha molecular orbitals"
character(len=*), public, parameter :: OQP_E_MO_B_comment = "Energies of beta molecular orbitals"
character(len=*), public, parameter :: OQP_VEC_MO_A_comment = "Coefficients of alpha molecular orbitals"
character(len=*), public, parameter :: OQP_VEC_MO_B_comment = "Coefficients of beta molecular orbitals"
character(len=*), public, parameter :: OQP_Hcore_comment = "triangle core Hamiltonian matrix"
character(len=*), public, parameter :: OQP_SM_comment = "triangle Overlap matrix"
character(len=*), public, parameter :: OQP_TM_comment = "triangle Kinetic-Energy matrix"
character(len=*), public, parameter :: OQP_WAO_comment = "??? WAO ???"
character(len=*), public, parameter :: OQP_td_abxc_comment = "??? td_abxc ???"
character(len=*), public, parameter :: OQP_td_bvec_mo_comment = "??? td_bvec_mo ???"
character(len=*), public, parameter :: OQP_td_mrsf_density_comment = "??? td_mrsf_density ???"
character(len=*), public, parameter :: OQP_td_p_comment = "??? td_p ???"
character(len=*), public, parameter :: OQP_td_t_comment = "??? td_t ???"
character(len=*), public, parameter :: OQP_td_xpy_comment = OQP_prefix//"(X+Y) vector for target state in TD-DFT calculations"
character(len=*), public, parameter :: OQP_td_xmy_comment = OQP_prefix//"(X-Y) vector for target state in TD-DFT calculations"
character(len=*), public, parameter :: OQP_td_energies_comment = OQP_prefix//"Responce energies"
character(len=*), public, parameter :: OQP_log_filename_comment = OQP_prefix//"log filename"
character(len=*), public, parameter :: OQP_basis_filename_comment = OQP_prefix//"basis filename"
character(len=*), public, parameter :: OQP_hbasis_filename_comment = OQP_prefix//"Huckel basis_filename for Huckel Guess"
character(len=*), public, parameter :: OQP_nac_comment = OQP_prefix//"nonadiabatic coupling nstates x nstates"
character(len=*), public, parameter :: OQP_overlap_mo_comment = OQP_prefix//"overlap between MOs of geo1 and geo2"
character(len=*), public, parameter :: OQP_overlap_ao_comment = OQP_prefix//"overlap between geo1 and geo2"
character(len=*), public, parameter :: OQP_td_states_phase_comment = OQP_prefix//"Bvecs phase sign with respect to Bvec_old"
character(len=*), public, parameter :: OQP_td_states_overlap_comment = OQP_prefix//"Bvecs phase sign with respect to Bvec_old"
character(len=*), public, parameter :: OQP_xyz_oldcomment = OQP_prefix//"saved geo from previous step"
character(len=*), public, parameter :: all_tags(32) = (/character(len=80)::OQP_DM_A, OQP_DM_B, OQP_FOCK_A, OQP_FOCK_B, OQP_E_MO_A, OQP_E_MO_B, OQP_VEC_MO_A, OQP_VEC_MO_B, OQP_Hcore, OQP_SM, OQP_TM, OQP_WAO, OQP_td_abxc, OQP_td_bvec_mo, OQP_td_mrsf_density, OQP_td_p, OQP_td_t, OQP_log_filename, OQP_basis_filename, OQP_hbasis_filename, OQP_xyz_old, OQP_overlap_mo, OQP_overlap_ao, OQP_E_MO_A_old, OQP_E_MO_B_old, OQP_VEC_MO_A_old, OQP_VEC_MO_B_old, OQP_td_bvec_mo_old, OQP_td_energies_old, OQP_nac, OQP_td_states_phase, OQP_td_states_overlap/)

Interfaces

public interface tagarray_get_data

  • private subroutine tagarray_get_data_int64_val(container, tag, ptr, status)

    Arguments

    Type IntentOptional Attributes Name
    type(container_t), intent(inout) :: container
    character(len=*), intent(in) :: tag
    integer(kind=8), pointer :: ptr
    integer(kind=c_int32_t), intent(out), optional :: status

  • private subroutine tagarray_get_data_int64_1d(container, tag, ptr, status)

    Arguments

    Type IntentOptional Attributes Name
    type(container_t), intent(inout) :: container
    character(len=*), intent(in) :: tag
    integer(kind=8), pointer :: ptr(:)
    integer(kind=c_int32_t), intent(out), optional :: status

  • private subroutine tagarray_get_data_int64_2d(container, tag, ptr, status)

    Arguments

    Type IntentOptional Attributes Name
    type(container_t), intent(inout) :: container
    character(len=*), intent(in) :: tag
    integer(kind=8), pointer :: ptr(:,:)
    integer(kind=c_int32_t), intent(out), optional :: status

  • private subroutine tagarray_get_data_int64_3d(container, tag, ptr, status)

    Arguments

    Type IntentOptional Attributes Name
    type(container_t), intent(inout) :: container
    character(len=*), intent(in) :: tag
    integer(kind=8), pointer :: ptr(:,:,:)
    integer(kind=c_int32_t), intent(out), optional :: status

  • private subroutine tagarray_get_data_real64_val(container, tag, ptr, status)

    Arguments

    Type IntentOptional Attributes Name
    type(container_t), intent(inout) :: container
    character(len=*), intent(in) :: tag
    real(kind=8), pointer :: ptr
    integer(kind=c_int32_t), intent(out), optional :: status

  • private subroutine tagarray_get_data_real64_1d(container, tag, ptr, status)

    Arguments

    Type IntentOptional Attributes Name
    type(container_t), intent(inout) :: container
    character(len=*), intent(in) :: tag
    real(kind=8), pointer :: ptr(:)
    integer(kind=c_int32_t), intent(out), optional :: status

  • private subroutine tagarray_get_data_real64_2d(container, tag, ptr, status)

    Arguments

    Type IntentOptional Attributes Name
    type(container_t), intent(inout) :: container
    character(len=*), intent(in) :: tag
    real(kind=8), pointer :: ptr(:,:)
    integer(kind=c_int32_t), intent(out), optional :: status

  • private subroutine tagarray_get_data_real64_3d(container, tag, ptr, status)

    Arguments

    Type IntentOptional Attributes Name
    type(container_t), intent(inout) :: container
    character(len=*), intent(in) :: tag
    real(kind=8), pointer :: ptr(:,:,:)
    integer(kind=c_int32_t), intent(out), optional :: status

  • private subroutine tagarray_get_data_char8_val(container, tag, ptr, status)

    Arguments

    Type IntentOptional Attributes Name
    type(container_t), intent(inout) :: container
    character(len=*), intent(in) :: tag
    character(kind=c_char, len=*), pointer :: ptr
    integer(kind=c_int32_t), intent(out), optional :: status

  • private subroutine tagarray_get_data_char8_1d(container, tag, ptr, status)

    Arguments

    Type IntentOptional Attributes Name
    type(container_t), intent(inout) :: container
    character(len=*), intent(in) :: tag
    character(kind=c_char, len=*), pointer :: ptr(:)
    integer(kind=c_int32_t), intent(out), optional :: status

public interface data_has_tags

  • private subroutine data_has_tags_location(container, tags, location, abort, status)

    Arguments

    Type IntentOptional Attributes Name
    type(container_t), intent(inout) :: container
    character(len=*), intent(in) :: tags(:)
    character(len=*), intent(in) :: location
    logical, intent(in), optional :: abort
    integer(kind=c_int32_t), intent(out), optional :: status

  • private subroutine data_has_tags_ms(container, tags, modulename, subroutinename, abort, status)

    Arguments

    Type IntentOptional Attributes Name
    type(container_t), intent(inout) :: container
    character(len=*), intent(in) :: tags(:)
    character(len=*), intent(in) :: modulename
    character(len=*), intent(in) :: subroutinename
    logical, intent(in), optional :: abort
    integer(kind=c_int32_t), intent(out), optional :: status

Functions

public function tagarray_get_cptr(container, tag, ptr, type_id, ndims, dims, data_size) result(res)

Arguments

Type IntentOptional Attributes Name
type(container_t), intent(inout) :: container
character(len=*), intent(in) :: tag
type(c_ptr), intent(out) :: ptr
integer(kind=c_int32_t), intent(out), optional :: type_id
integer(kind=c_int32_t), intent(out), optional :: ndims
integer(kind=c_int64_t), intent(out), optional :: dims(:)
integer(kind=c_int64_t), intent(out), optional :: data_size

Return Value integer(kind=c_int64_t)


Subroutines

public subroutine check_status(status, modulename, subroutinename, tag, abort)

Arguments

Type IntentOptional Attributes Name
integer(kind=c_int32_t), intent(in) :: status
character(len=*), intent(in) :: modulename
character(len=*), intent(in) :: subroutinename
character(len=*), intent(in) :: tag
logical, intent(in), optional :: abort