resp_mod Module


Uses

  • module~~resp_mod~~UsesGraph module~resp_mod resp_mod module~oqp_linalg oqp_linalg module~resp_mod->module~oqp_linalg module~blas_wrap blas_wrap module~oqp_linalg->module~blas_wrap module~lapack_wrap lapack_wrap module~oqp_linalg->module~lapack_wrap module~mathlib_types mathlib_types module~blas_wrap->module~mathlib_types module~messages messages module~blas_wrap->module~messages module~precision precision module~blas_wrap->module~precision module~lapack_wrap->module~mathlib_types module~lapack_wrap->module~messages module~lapack_wrap->module~precision 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 iso_fortran_env iso_fortran_env module~precision->iso_fortran_env

Variables

Type Visibility Attributes Name Initial
character(len=*), public, parameter :: module_name = "resp_mod"

Subroutines

public subroutine resp_charges_C(c_handle) bind(C, name="resp_charges")

@brief Compute ESP charges fitted by modified Merz-Kollman method @details This is a C interface for a Fortran subroutine

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Arguments

Type IntentOptional Attributes Name
type(oqp_handle_t) :: c_handle

public subroutine oqp_resp_charges(infos)

@brief Compute ESP charges fitted by modified Merz-Kollman method

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Arguments

Type IntentOptional Attributes Name
type(information), intent(inout), target :: infos