test_geomgrad Module


Uses

  • module~~test_geomgrad~2~~UsesGraph module~test_geomgrad~2 test_geomgrad module~ommp_interface ommp_interface module~test_geomgrad~2->module~ommp_interface module~mod_electrostatics mod_electrostatics module~ommp_interface->module~mod_electrostatics module~mod_memory mod_memory module~ommp_interface->module~mod_memory module~mod_constants mod_constants module~ommp_interface->module~mod_constants module~mod_io mod_io module~ommp_interface->module~mod_io module~mod_topology mod_topology module~ommp_interface->module~mod_topology module~mod_profiling mod_profiling module~ommp_interface->module~mod_profiling module~mod_mmpol mod_mmpol module~ommp_interface->module~mod_mmpol module~mod_qm_helper mod_qm_helper module~ommp_interface->module~mod_qm_helper module~mod_electrostatics->module~mod_memory module~mod_electrostatics->module~mod_constants module~mod_electrostatics->module~mod_io module~mod_electrostatics->module~mod_topology module~mod_electrostatics->module~mod_profiling module~mod_adjacency_mat mod_adjacency_mat module~mod_electrostatics->module~mod_adjacency_mat module~mod_memory->module~mod_constants module~mod_memory->module~mod_io iso_c_binding iso_c_binding module~mod_memory->iso_c_binding module~mod_constants->iso_c_binding module~mod_io->module~mod_constants module~mod_topology->module~mod_memory module~mod_topology->module~mod_adjacency_mat module~mod_profiling->module~mod_memory module~mod_profiling->module~mod_constants module~mod_profiling->module~mod_io module~mod_mmpol->module~mod_electrostatics module~mod_mmpol->module~mod_memory module~mod_mmpol->module~mod_constants module~mod_mmpol->module~mod_io module~mod_mmpol->module~mod_topology module~mod_mmpol->module~mod_adjacency_mat module~mod_link_atom mod_link_atom module~mod_mmpol->module~mod_link_atom module~mod_nonbonded mod_nonbonded module~mod_mmpol->module~mod_nonbonded module~mod_bonded mod_bonded module~mod_mmpol->module~mod_bonded module~mod_qm_helper->module~mod_memory module~mod_qm_helper->module~mod_topology module~mod_qm_helper->module~mod_mmpol module~mod_qm_helper->module~mod_nonbonded module~mod_adjacency_mat->module~mod_memory module~mod_link_atom->module~mod_memory module~mod_link_atom->module~mod_constants module~mod_link_atom->module~mod_io module~mod_link_atom->module~mod_topology module~mod_link_atom->module~mod_nonbonded module~mod_link_atom->module~mod_bonded module~mod_utils mod_utils module~mod_link_atom->module~mod_utils module~mod_nonbonded->module~mod_memory module~mod_nonbonded->module~mod_constants module~mod_nonbonded->module~mod_topology module~mod_nonbonded->module~mod_adjacency_mat module~mod_neighbor_list mod_neighbor_list module~mod_nonbonded->module~mod_neighbor_list module~mod_bonded->module~mod_memory module~mod_bonded->module~mod_io module~mod_bonded->module~mod_topology module~mod_utils->module~mod_memory module~mod_utils->module~mod_constants module~mod_neighbor_list->module~mod_memory module~mod_neighbor_list->module~mod_io module~mod_neighbor_list->module~mod_adjacency_mat

Contents

Abstract Interfaces

Subroutines


Abstract Interfaces

abstract interface

  • public subroutine grad_term(s, grad)

    Arguments

    Type IntentOptional Attributes Name
    type(ommp_system), intent(inout), target :: s
    real(kind=rp), intent(out) :: grad(3,s%top%mm_atoms)

abstract interface

  • public subroutine grad_term_qmmm(sys, qmh, fakeqm, gmm, gqm)

    Arguments

    Type IntentOptional Attributes Name
    type(ommp_system), intent(inout), target :: sys
    type(ommp_qm_helper), intent(inout), target :: qmh
    type(ommp_system), intent(inout), target :: fakeqm
    real(kind=rp), intent(out) :: gmm(3,sys%top%mm_atoms)
    real(kind=rp), intent(out) :: gqm(3,qmh%qm_top%mm_atoms)

Subroutines

public subroutine ommptest_fakeqm_internal_geomgrad(sys, qmh, fakeqm, gmm, gqm)

Arguments

Type IntentOptional Attributes Name
type(ommp_system), intent(inout), target :: sys
type(ommp_qm_helper), intent(inout), target :: qmh
type(ommp_system), intent(inout), target :: fakeqm
real(kind=ommp_real), intent(out) :: gmm(3,sys%top%mm_atoms)
real(kind=ommp_real), intent(out) :: gqm(3,qmh%qm_top%mm_atoms)

public subroutine ommptest_fakeqm_linkatom_geomgrad(sys, qmh, fakeqm, gmm, gqm)

Arguments

Type IntentOptional Attributes Name
type(ommp_system), intent(inout), target :: sys
type(ommp_qm_helper), intent(inout), target :: qmh
type(ommp_system), intent(inout), target :: fakeqm
real(kind=ommp_real), intent(out) :: gmm(3,sys%top%mm_atoms)
real(kind=ommp_real), intent(out) :: gqm(3,qmh%qm_top%mm_atoms)

public subroutine ommptest_qm_helper_vdw_geomgrad(sys, qmh, fakeqm, gmm, gqm)

Arguments

Type IntentOptional Attributes Name
type(ommp_system), intent(inout), target :: sys
type(ommp_qm_helper), intent(inout), target :: qmh
type(ommp_system), intent(inout), target :: fakeqm
real(kind=ommp_real), intent(out) :: gmm(3,sys%top%mm_atoms)
real(kind=ommp_real), intent(out) :: gqm(3,qmh%qm_top%mm_atoms)

public subroutine ommptest_totalqmmm_geomgrad(sys, qmh, fakeqm, gmm, gqm)

Arguments

Type IntentOptional Attributes Name
type(ommp_system), intent(inout), target :: sys
type(ommp_qm_helper), intent(inout), target :: qmh
type(ommp_system), intent(inout), target :: fakeqm
real(kind=ommp_real), intent(out) :: gmm(3,sys%top%mm_atoms)
real(kind=ommp_real), intent(out) :: gqm(3,qmh%qm_top%mm_atoms)

public subroutine print_qmmm_grad(n, mmat, qmat, mmg, qmg)

Arguments

Type IntentOptional Attributes Name
character(len=*) :: n
integer(kind=ommp_integer) :: mmat
integer(kind=ommp_integer) :: qmat
real(kind=ommp_real) :: mmg(3,mmat)
real(kind=ommp_real) :: qmg(3,qmat)

public subroutine ana_grd_print(sys, grad_f, n)

Arguments

Type IntentOptional Attributes Name
type(ommp_system) :: sys
procedure(grad_term), pointer :: grad_f
character(len=*) :: n

public subroutine ana_grd_print_qmmm(sys, qmh, fakeqm, grad_f, n)

Arguments

Type IntentOptional Attributes Name
type(ommp_system) :: sys
type(ommp_qm_helper) :: qmh
type(ommp_system) :: fakeqm
procedure(grad_term_qmmm), pointer :: grad_f
character(len=*) :: n