libecpint_wrapper Module


Uses

  • module~~libecpint_wrapper~~UsesGraph module~libecpint_wrapper libecpint_wrapper iso_c_binding iso_c_binding module~libecpint_wrapper->iso_c_binding

Used by

  • module~~libecpint_wrapper~~UsedByGraph module~libecpint_wrapper libecpint_wrapper module~ecp_tool ecp_tool module~ecp_tool->module~libecpint_wrapper module~grd1 grd1 module~grd1->module~ecp_tool proc~omp_hst omp_hst proc~omp_hst->module~ecp_tool proc~hf_gradient hf_gradient proc~hf_gradient->module~grd1 proc~tdhf_1e_grad tdhf_1e_grad proc~tdhf_1e_grad->module~grd1 proc~tdhf_gradient tdhf_gradient proc~tdhf_gradient->module~grd1

Interfaces

interface

  • public function init_integrator(num_gaussians, g_coords, g_exps, g_coefs, g_ams, g_lengths) bind(c, name="init_integrator")

    Arguments

    Type IntentOptional Attributes Name
    integer(kind=c_int), value :: num_gaussians
    real(kind=c_double), intent(in), dimension(*) :: g_coords
    real(kind=c_double), intent(in), dimension(*) :: g_exps
    real(kind=c_double), intent(in), dimension(*) :: g_coefs
    integer(kind=c_int), dimension(*) :: g_ams
    integer(kind=c_int), dimension(*) :: g_lengths

    Return Value type(c_ptr)

interface

  • public function compute_integrals(integrator) bind(c, name="compute_integrals")

    Arguments

    Type IntentOptional Attributes Name
    type(c_ptr), value :: integrator

    Return Value type(ecp_result)

interface

  • public function compute_first_derivs(integrator) bind(c, name="compute_first_derivs")

    Arguments

    Type IntentOptional Attributes Name
    type(c_ptr), value :: integrator

    Return Value type(ecp_result)

interface

  • public subroutine set_ecp_basis(integrator, num_ecps, u_coords, u_exps, u_coefs, u_ams, u_ns, u_lengths) bind(c, name="set_ecp_basis")

    Arguments

    Type IntentOptional Attributes Name
    type(c_ptr), value :: integrator
    integer(kind=c_int), value :: num_ecps
    real(kind=c_double), dimension(*) :: u_coords
    real(kind=c_double), dimension(*) :: u_exps
    real(kind=c_double), dimension(*) :: u_coefs
    integer(kind=c_int), dimension(*) :: u_ams
    integer(kind=c_int), dimension(*) :: u_ns
    integer(kind=c_int), dimension(*) :: u_lengths

interface

  • public subroutine init_integrator_instance(integrator, deriv_order) bind(c, name="init_integrator_instance")

    Arguments

    Type IntentOptional Attributes Name
    type(c_ptr), value :: integrator
    integer(kind=c_int), value :: deriv_order

interface

  • public subroutine free_integrator(integrator) bind(c, name="free_integrator")

    Arguments

    Type IntentOptional Attributes Name
    type(c_ptr), value :: integrator

interface

  • public subroutine free_result(result) bind(c, name="free_result")

    Arguments

    Type IntentOptional Attributes Name
    type(ecp_result), value :: result