urey_init Subroutine

public subroutine urey_init(bds, n)

Uses

  • proc~~urey_init~~UsesGraph proc~urey_init urey_init module~mod_memory mod_memory proc~urey_init->module~mod_memory module~mod_io mod_io module~mod_memory->module~mod_io iso_c_binding iso_c_binding module~mod_memory->iso_c_binding module~mod_constants mod_constants module~mod_memory->module~mod_constants module~mod_io->module~mod_constants module~mod_constants->iso_c_binding

Initialize Urey-Bradley potential arrays

Arguments

Type IntentOptional Attributes Name
type(ommp_bonded_type), intent(inout) :: bds
integer(kind=ip) :: n

Number of Urey-Bradley functions in the potential energy of the system

Calls

proc~~urey_init~~CallsGraph proc~urey_init urey_init interface~mallocate mallocate proc~urey_init->interface~mallocate 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~l_alloc2 l_alloc2 interface~mallocate->proc~l_alloc2 proc~memory_init memory_init proc~r_alloc1->proc~memory_init proc~chk_alloc chk_alloc proc~r_alloc1->proc~chk_alloc 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~l_alloc2->proc~memory_init proc~l_alloc2->proc~chk_alloc proc~fatal_error fatal_error proc~chk_alloc->proc~fatal_error proc~ommp_message ommp_message proc~fatal_error->proc~ommp_message proc~close_output close_output proc~fatal_error->proc~close_output proc~close_output->proc~ommp_message

Called by

proc~~urey_init~~CalledByGraph proc~urey_init urey_init proc~assign_urey assign_urey proc~assign_urey->proc~urey_init proc~mmpol_init_from_xyz mmpol_init_from_xyz proc~mmpol_init_from_xyz->proc~assign_urey proc~ommp_system_from_qm_helper ommp_system_from_qm_helper proc~ommp_system_from_qm_helper->proc~assign_urey proc~ommp_init_xyz ommp_init_xyz proc~ommp_init_xyz->proc~mmpol_init_from_xyz program~test_si_geomgrad test_SI_geomgrad program~test_si_geomgrad->proc~ommp_system_from_qm_helper program~test_si_geomgrad_num test_SI_geomgrad_num program~test_si_geomgrad_num->proc~ommp_system_from_qm_helper proc~c_ommp_system_from_qm_helper C_ommp_system_from_qm_helper proc~c_ommp_system_from_qm_helper->proc~ommp_system_from_qm_helper proc~c_ommp_init_xyz C_ommp_init_xyz proc~c_ommp_init_xyz->proc~ommp_init_xyz

Contents

Source Code

urey_init

Source Code

    subroutine urey_init(bds, n) 
        !! Initialize Urey-Bradley potential arrays

        use mod_memory, only: mallocate

        implicit none

        type(ommp_bonded_type), intent(inout) :: bds
        ! Bonded potential data structure
        integer(ip) :: n
        !! Number of Urey-Bradley functions in the potential
        !! energy of the system
        
        if( n < 1 ) return
        bds%use_urey = .true.

        call mallocate('urey_init [ureya]', 2, n, bds%ureyat)
        call mallocate('urey_init [kurey]', n, bds%kurey)
        call mallocate('urey_init [l0urey]', n, bds%l0urey)
        bds%nurey = n
        bds%urey_cubic = 0.0_rp
        bds%urey_quartic = 0.0_rp

    end subroutine urey_init