ecp_tool Module


Uses

  • module~~ecp_tool~~UsesGraph module~ecp_tool ecp_tool iso_c_binding iso_c_binding module~ecp_tool->iso_c_binding iso_fortran_env iso_fortran_env module~ecp_tool->iso_fortran_env module~basis_tools basis_tools module~ecp_tool->module~basis_tools module~libecp_result libecp_result module~ecp_tool->module~libecp_result module~libecpint_wrapper libecpint_wrapper module~ecp_tool->module~libecpint_wrapper module~precision precision module~ecp_tool->module~precision module~basis_tools->iso_fortran_env module~basis_tools->module~precision 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~libecp_result->iso_c_binding module~libecpint_wrapper->iso_c_binding module~precision->iso_fortran_env module~atomic_structure_m->iso_c_binding module~constants->module~precision module~parallel->iso_c_binding module~parallel->iso_fortran_env module~parallel->module~precision mpi mpi module~parallel->mpi

Used by

  • module~~ecp_tool~~UsedByGraph module~ecp_tool ecp_tool 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

Subroutines

public subroutine add_ecpint(basis, coord, hcore)

Arguments

Type IntentOptional Attributes Name
type(basis_set), intent(in) :: basis
real(kind=real64), intent(in), contiguous :: coord(:,:)
real(kind=real64), intent(inout), contiguous :: hcore(:)

public subroutine add_ecpder(basis, coord, denab, de)

Arguments

Type IntentOptional Attributes Name
type(basis_set), intent(in) :: basis
real(kind=real64), intent(in), contiguous :: coord(:,:)
real(kind=dp), intent(inout) :: denab(:)
real(kind=dp), intent(inout) :: de(:,:)