| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| type(ommp_topology_type), | public, | allocatable | :: | qm_top |
Topology of the QM system |
||
| logical(kind=lp), | public | :: | reconnect | = | .false. |
Flag to decide if the topology should be rebuily at each change of geometry. |
|
| real(kind=rp), | public, | allocatable | :: | qqm(:) |
Charges of QM nuclei |
||
| logical(kind=lp), | public | :: | E_n2p_done | = | .false. |
Flag for E_n2p |
|
| real(kind=rp), | public, | allocatable | :: | E_n2p(:,:) |
Electric field of nuclei at polarizable sites |
||
| logical(kind=lp), | public | :: | G_n2p_done | = | .false. |
Flag for G_n2p |
|
| real(kind=rp), | public, | allocatable | :: | G_n2p(:,:) |
Electric field gradients of nuclei at polarizable sites |
||
| logical(kind=lp), | public | :: | E_n2m_done | = | .false. |
Flag for E_n2m |
|
| real(kind=rp), | public, | allocatable | :: | E_n2m(:,:) |
Electric field of nuclei at static sites |
||
| logical(kind=lp), | public | :: | G_n2m_done | = | .false. |
Flag for G_n2m |
|
| real(kind=rp), | public, | allocatable | :: | G_n2m(:,:) |
Electric field gradients of nuclei at static sites |
||
| logical(kind=lp), | public | :: | H_n2m_done | = | .false. |
Flag for H_n2m |
|
| real(kind=rp), | public, | allocatable | :: | H_n2m(:,:) |
Electric field Hessian of nuclei at static sites |
||
| logical(kind=lp), | public | :: | V_m2n_done | = | .false. |
Flag for V_m2n |
|
| real(kind=rp), | public, | allocatable | :: | V_m2n(:) |
Electrostatic potential of MMPol atoms (static) at QM nuclei |
||
| logical(kind=lp), | public | :: | E_m2n_done | = | .false. |
Flag for E_m2n |
|
| real(kind=rp), | public, | allocatable | :: | E_m2n(:,:) |
Electrostatic potential of MMPol atoms (static) at QM nuclei |
||
| logical(kind=lp), | public | :: | V_p2n_done | = | .false. |
Flag for V_p2n |
|
| real(kind=rp), | public, | allocatable | :: | V_p2n(:) |
Electrostatic potential of MMPol atoms (polarizable) at QM nuclei |
||
| logical(kind=lp), | public | :: | V_pp2n_done | = | .false. |
Flag for V_pp2n |
|
| logical(kind=lp), | public | :: | V_pp2n_req | = | .false. |
Flag to enable the computation of V_pp2n, this is only needed in some wired cases like when using qm_helper as driver for DFTB |
|
| real(kind=rp), | public, | allocatable | :: | V_pp2n(:) |
Electrostatic potential of MMPol atoms (polarizable, AMOEBA P dipoles) at QM nuclei |
||
| logical(kind=lp), | public | :: | E_p2n_done | = | .false. |
Flag for E_p2n |
|
| real(kind=rp), | public, | allocatable | :: | E_p2n(:,:) |
Electrostatic potential of MMPol atoms (polarizable) at QM nuclei |
||
| logical(kind=lp), | public | :: | use_nonbonded | = | .false. |
Flag for using QM nonbonded terms |
|
| type(ommp_nonbonded_type), | public, | allocatable | :: | qm_vdw |
Structure to store VdW parameter for QM atoms |
type ommp_qm_helper
type(ommp_topology_type), allocatable :: qm_top
!! Topology of the QM system
logical(lp) :: reconnect = .false.
!! Flag to decide if the topology should be rebuily
!! at each change of geometry.
real(rp), allocatable :: qqm(:)
!! Charges of QM nuclei
logical(lp) :: E_n2p_done = .false.
!! Flag for [[E_n2p]]
real(rp), allocatable :: E_n2p(:,:)
!! Electric field of nuclei at polarizable sites
logical(lp) :: G_n2p_done = .false.
!! Flag for [[G_n2p]]
real(rp), allocatable :: G_n2p(:,:)
!! Electric field gradients of nuclei at polarizable sites
logical(lp) :: E_n2m_done = .false.
!! Flag for [[E_n2m]]
real(rp), allocatable :: E_n2m(:,:)
!! Electric field of nuclei at static sites
logical(lp) :: G_n2m_done = .false.
!! Flag for [[G_n2m]]
real(rp), allocatable :: G_n2m(:,:)
!! Electric field gradients of nuclei at static sites
logical(lp) :: H_n2m_done = .false.
!! Flag for [[H_n2m]]
real(rp), allocatable :: H_n2m(:,:)
!! Electric field Hessian of nuclei at static sites
logical(lp) :: V_m2n_done = .false.
!! Flag for [[V_m2n]]
real(rp), allocatable :: V_m2n(:)
!! Electrostatic potential of MMPol atoms (static) at QM nuclei
logical(lp) :: E_m2n_done = .false.
!! Flag for [[E_m2n]]
real(rp), allocatable :: E_m2n(:,:)
!! Electrostatic potential of MMPol atoms (static) at QM nuclei
logical(lp) :: V_p2n_done = .false.
!! Flag for [[V_p2n]]
real(rp), allocatable :: V_p2n(:)
!! Electrostatic potential of MMPol atoms (polarizable) at QM nuclei
logical(lp) :: V_pp2n_done = .false.
!! Flag for [[V_pp2n]]
logical(lp) :: V_pp2n_req = .false.
!! Flag to enable the computation of V_pp2n, this is only needed in some
!! wired cases like when using qm_helper as driver for DFTB
real(rp), allocatable :: V_pp2n(:)
!! Electrostatic potential of MMPol atoms (polarizable, AMOEBA P dipoles) at QM nuclei
logical(lp) :: E_p2n_done = .false.
!! Flag for [[E_p2n]]
real(rp), allocatable :: E_p2n(:,:)
!! Electrostatic potential of MMPol atoms (polarizable) at QM nuclei
logical(lp) :: use_nonbonded = .false.
!! Flag for using QM nonbonded terms
type(ommp_nonbonded_type), allocatable :: qm_vdw
!! Structure to store VdW parameter for QM atoms
end type ommp_qm_helper