vdw_geomgrad Subroutine

public subroutine vdw_geomgrad(vdw, grad)

Uses

  • proc~~vdw_geomgrad~~UsesGraph proc~vdw_geomgrad vdw_geomgrad module~mod_memory mod_memory proc~vdw_geomgrad->module~mod_memory module~mod_neighbor_list mod_neighbor_list proc~vdw_geomgrad->module~mod_neighbor_list module~mod_jacobian_mat mod_jacobian_mat proc~vdw_geomgrad->module~mod_jacobian_mat module~mod_io mod_io proc~vdw_geomgrad->module~mod_io module~mod_constants mod_constants proc~vdw_geomgrad->module~mod_constants module~mod_profiling mod_profiling proc~vdw_geomgrad->module~mod_profiling module~mod_memory->module~mod_io module~mod_memory->module~mod_constants iso_c_binding iso_c_binding module~mod_memory->iso_c_binding module~mod_neighbor_list->module~mod_memory module~mod_neighbor_list->module~mod_io module~mod_adjacency_mat mod_adjacency_mat module~mod_neighbor_list->module~mod_adjacency_mat module~mod_jacobian_mat->module~mod_memory module~mod_io->module~mod_constants module~mod_constants->iso_c_binding module~mod_profiling->module~mod_memory module~mod_profiling->module~mod_io module~mod_profiling->module~mod_constants module~mod_adjacency_mat->module~mod_memory

Compute the dispersion repulsion geometric gradients for the whole system using a double loop algorithm

All neighbors done!

Arguments

Type IntentOptional Attributes Name
type(ommp_nonbonded_type), intent(in), target :: vdw

Nonbonded data structure
real(kind=rp), intent(inout) :: grad(3,vdw%top%mm_atoms)

Gradients, result will be added

Calls

proc~~vdw_geomgrad~~CallsGraph proc~vdw_geomgrad vdw_geomgrad proc~time_push time_push proc~vdw_geomgrad->proc~time_push proc~fatal_error fatal_error proc~vdw_geomgrad->proc~fatal_error proc~get_rij0 get_Rij0 proc~vdw_geomgrad->proc~get_rij0 interface~mallocate mallocate proc~vdw_geomgrad->interface~mallocate proc~get_ith_nl get_ith_nl proc~vdw_geomgrad->proc~get_ith_nl proc~get_eij get_eij proc~vdw_geomgrad->proc~get_eij proc~rij_jacobian Rij_jacobian proc~vdw_geomgrad->proc~rij_jacobian proc~time_pull time_pull proc~vdw_geomgrad->proc~time_pull proc~time_push->proc~fatal_error proc~mem_stat mem_stat proc~time_push->proc~mem_stat proc~close_output close_output proc~fatal_error->proc~close_output proc~ommp_message ommp_message proc~fatal_error->proc~ommp_message proc~l_alloc2 l_alloc2 interface~mallocate->proc~l_alloc2 proc~r_alloc1 r_alloc1 interface~mallocate->proc~r_alloc1 proc~i_alloc2 i_alloc2 interface~mallocate->proc~i_alloc2 proc~i_alloc1 i_alloc1 interface~mallocate->proc~i_alloc1 proc~r_alloc3 r_alloc3 interface~mallocate->proc~r_alloc3 proc~r_alloc2 r_alloc2 interface~mallocate->proc~r_alloc2 proc~i_alloc3 i_alloc3 interface~mallocate->proc~i_alloc3 proc~l_alloc1 l_alloc1 interface~mallocate->proc~l_alloc1 proc~time_pull->proc~fatal_error proc~time_pull->proc~mem_stat proc~time_pull->proc~ommp_message proc~memory_init memory_init proc~l_alloc2->proc~memory_init proc~chk_alloc chk_alloc proc~l_alloc2->proc~chk_alloc proc~mem_stat->proc~memory_init proc~r_alloc1->proc~memory_init proc~r_alloc1->proc~chk_alloc proc~close_output->proc~ommp_message proc~i_alloc2->proc~memory_init proc~i_alloc2->proc~chk_alloc proc~i_alloc1->proc~memory_init proc~i_alloc1->proc~chk_alloc proc~r_alloc3->proc~memory_init proc~r_alloc3->proc~chk_alloc proc~r_alloc2->proc~memory_init proc~r_alloc2->proc~chk_alloc proc~i_alloc3->proc~memory_init proc~i_alloc3->proc~chk_alloc proc~l_alloc1->proc~memory_init proc~l_alloc1->proc~chk_alloc proc~chk_alloc->proc~fatal_error

Called by

proc~~vdw_geomgrad~~CalledByGraph proc~vdw_geomgrad vdw_geomgrad proc~ommp_vdw_geomgrad ommp_vdw_geomgrad proc~ommp_vdw_geomgrad->proc~vdw_geomgrad proc~ommp_full_geomgrad ommp_full_geomgrad proc~ommp_full_geomgrad->proc~vdw_geomgrad proc~c_ommp_vdw_geomgrad C_ommp_vdw_geomgrad proc~c_ommp_vdw_geomgrad->proc~ommp_vdw_geomgrad proc~ommptest_totalqmmm_geomgrad ommptest_totalqmmm_geomgrad proc~ommptest_totalqmmm_geomgrad->proc~ommp_full_geomgrad proc~ommptest_fakeqm_internal_geomgrad ommptest_fakeqm_internal_geomgrad proc~ommptest_fakeqm_internal_geomgrad->proc~ommp_full_geomgrad proc~c_ommp_full_geomgrad C_ommp_full_geomgrad proc~c_ommp_full_geomgrad->proc~ommp_full_geomgrad proc~ommptest_fakeqm_linkatom_geomgrad ommptest_fakeqm_linkatom_geomgrad proc~ommptest_fakeqm_linkatom_geomgrad->proc~ommp_full_geomgrad

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