| 1 |
|
module forceGlobals |
| 2 |
|
|
| 3 |
+ |
use definitions |
| 4 |
+ |
use simulation |
| 5 |
+ |
use atype_typedefs |
| 6 |
+ |
use generic_atypes |
| 7 |
+ |
#ifdef IS_MPI |
| 8 |
+ |
use mpiSimulation |
| 9 |
+ |
#endif |
| 10 |
|
|
| 4 |
– |
|
| 11 |
|
!! Number of lj_atypes in lj_atype_list |
| 12 |
|
integer, save :: n_atypes = 0 |
| 13 |
|
|
| 27 |
|
!! Column lj_atype pointer list |
| 28 |
|
type (identPtrList), dimension(:), pointer :: identPtrListColumn => null() |
| 29 |
|
#else |
| 30 |
< |
type(identPtrList ), dimension(:), pointer :: identPtrList => null() |
| 30 |
> |
type(identPtrList ), dimension(:), pointer :: identPtrListGlobal => null() |
| 31 |
|
#endif |
| 32 |
|
|
| 33 |
|
|
| 39 |
|
|
| 40 |
|
!! Potential energy global module variables |
| 41 |
|
#ifdef IS_MPI |
| 42 |
< |
real(kind = dp), dimension(3,getNrow(plan_row)) :: qRow = 0.0_dp |
| 43 |
< |
real(kind = dp), dimension(3,getNcol(plan_col)) :: qCol = 0.0_dp |
| 42 |
> |
real( kind = dp ), allocatable, dimension(:,:) :: q_Row |
| 43 |
> |
real( kind = dp ), allocatable, dimension(:,:) :: q_Col |
| 44 |
> |
real( kind = dp ), allocatable, dimension(:,:) :: u_l_Row |
| 45 |
> |
real( kind = dp ), allocatable, dimension(:,:) :: u_l_Col |
| 46 |
> |
real( kind = dp ), allocatable, dimension(:,:) :: A_Row |
| 47 |
> |
real( kind = dp ), allocatable, dimension(:,:) :: A_Col |
| 48 |
|
|
| 49 |
< |
real(kind = dp), dimension(3,getNrow(plan_row)) :: muRow = 0.0_dp |
| 50 |
< |
real(kind = dp), dimension(3,getNcol(plan_col)) :: muCol = 0.0_dp |
| 51 |
< |
|
| 52 |
< |
real(kind = dp), dimension(3,getNrow(plan_row)) :: u_lRow = 0.0_dp |
| 53 |
< |
real(kind = dp), dimension(3,getNcol(plan_col)) :: u_lCol = 0.0_dp |
| 54 |
< |
|
| 55 |
< |
real(kind = dp), dimension(9,getNrow(plan_row)) :: ARow = 0.0_dp |
| 56 |
< |
real(kind = dp), dimension(9,getNcol(plan_col)) :: ACol = 0.0_dp |
| 57 |
< |
|
| 48 |
< |
real(kind = dp), dimension(3,getNrow(plan_row)) :: fRow = 0.0_dp |
| 49 |
< |
real(kind = dp), dimension(3,getNcol(plan_col)) :: fCol = 0.0_dp |
| 50 |
< |
real(kind = dp), dimension(3,getNlocal()) :: fTemp1 = 0.0_dp |
| 51 |
< |
real(kind = dp), dimension(3,getNlocal()) :: tTemp1 = 0.0_dp |
| 52 |
< |
real(kind = dp), dimension(3,getNlocal()) :: fTemp2 = 0.0_dp |
| 53 |
< |
real(kind = dp), dimension(3,getNlocal()) :: tTemp2 = 0.0_dp |
| 54 |
< |
real(kind = dp), dimension(3,getNlocal()) :: fTemp = 0.0_dp |
| 55 |
< |
real(kind = dp), dimension(3,getNlocal()) :: tTemp = 0.0_dp |
| 56 |
< |
|
| 57 |
< |
real(kind = dp), dimension(3,getNrow(plan_row)) :: tRow = 0.0_dp |
| 58 |
< |
real(kind = dp), dimension(3,getNcol(plan_col)) :: tCol = 0.0_dp |
| 59 |
< |
|
| 60 |
< |
real(kind = dp), dimension(3,getNrow(plan_row)) :: rflRow = 0.0_dp |
| 61 |
< |
real(kind = dp), dimension(3,getNcol(plan_col)) :: rflCol = 0.0_dp |
| 62 |
< |
real(kind = dp), dimension(3,getNlocal()) :: rflTemp = 0.0_dp |
| 63 |
< |
|
| 64 |
< |
real(kind = dp), dimension(getNrow(plan_row)) :: eRow = 0.0_dp |
| 65 |
< |
real(kind = dp), dimension(getNcol(plan_col)) :: eCol = 0.0_dp |
| 66 |
< |
|
| 67 |
< |
real(kind = dp), dimension(getNlocal()) :: eTemp = 0.0_dp |
| 49 |
> |
real( kind = dp ), allocatable, dimension(:) :: pot_Row |
| 50 |
> |
real( kind = dp ), allocatable, dimension(:) :: pot_Col |
| 51 |
> |
real( kind = dp ), allocatable, dimension(:) :: pot_Temp |
| 52 |
> |
real( kind = dp ), allocatable, dimension(:,:) :: f_Row |
| 53 |
> |
real( kind = dp ), allocatable, dimension(:,:) :: f_Col |
| 54 |
> |
real( kind = dp ), allocatable, dimension(:,:) :: f_Temp |
| 55 |
> |
real( kind = dp ), allocatable, dimension(:,:) :: t_Row |
| 56 |
> |
real( kind = dp ), allocatable, dimension(:,:) :: t_Col |
| 57 |
> |
real( kind = dp ), allocatable, dimension(:,:) :: t_Temp |
| 58 |
|
#endif |
| 69 |
– |
real(kind = dp) :: pe = 0.0_dp |
| 70 |
– |
real(kind = dp), dimension(3,natoms) :: fTemp = 0.0_dp |
| 71 |
– |
real(kind = dp), dimension(3,natoms) :: tTemp = 0.0_dp |
| 72 |
– |
real(kind = dp), dimension(3,natoms) :: rflTemp = 0.0_dp |
| 73 |
– |
real(kind = dp), dimension(9) :: tauTemp = 0.0_dp |
| 59 |
|
|
| 60 |
+ |
real(kind = dp) :: pot = 0.0_dp |
| 61 |
+ |
real(kind = dp), dimension(9) :: tau_Temp = 0.0_dp |
| 62 |
+ |
real(kind = dp) :: virial_Temp = 0.0_dp |
| 63 |
+ |
|
| 64 |
|
logical :: do_preForce = .false. |
| 65 |
|
logical :: do_postForce = .false. |
| 66 |
|
|
| 68 |
|
|
| 69 |
|
!! Public methods and data |
| 70 |
|
public :: new_atype |
| 82 |
– |
public :: do_forceLoop |
| 71 |
|
public :: init_FF |
| 72 |
|
|
| 73 |
|
|
| 76 |
|
contains |
| 77 |
|
|
| 78 |
|
!! Adds a new lj_atype to the list. |
| 79 |
< |
subroutine new_atype(ident,mass,epsilon,sigma, & |
| 79 |
> |
subroutine new_atype(ident, epsilon, sigma, & |
| 80 |
|
is_LJ,is_Sticky,is_DP,is_GB,w0,v0,dipoleMoment,status) |
| 81 |
< |
real( kind = dp ), intent(in) :: mass |
| 81 |
> |
|
| 82 |
|
real( kind = dp ), intent(in) :: epsilon |
| 83 |
|
real( kind = dp ), intent(in) :: sigma |
| 84 |
|
real( kind = dp ), intent(in) :: w0 |
| 110 |
|
end if |
| 111 |
|
|
| 112 |
|
! assign our new atype information |
| 113 |
< |
the_new_atype%mass = mass |
| 114 |
< |
the_new_atype%epsilon = epsilon |
| 115 |
< |
the_new_atype%sigma = sigma |
| 116 |
< |
the_new_atype%sigma2 = sigma * sigma |
| 117 |
< |
the_new_atype%sigma6 = the_new_atype%sigma2 * the_new_atype%sigma2 & |
| 118 |
< |
* the_new_atype%sigma2 |
| 131 |
< |
the_new_atype%w0 = w0 |
| 132 |
< |
the_new_atype%v0 = v0 |
| 133 |
< |
the_new_atype%dipoleMoment = dipoleMoment |
| 113 |
> |
|
| 114 |
> |
the_new_atype%lj_epsilon = epsilon |
| 115 |
> |
the_new_atype%lj_sigma = sigma |
| 116 |
> |
the_new_atype%sticky_w0 = w0 |
| 117 |
> |
the_new_atype%sticky_v0 = v0 |
| 118 |
> |
the_new_atype%dipole_moment = dipoleMoment |
| 119 |
|
|
| 120 |
|
|
| 121 |
|
! assume that this atype will be successfully added |
| 122 |
|
the_new_atype%atype_ident = ident |
| 123 |
< |
the_new_atype%atype_number = n_lj_atypes + 1 |
| 123 |
> |
the_new_atype%atype_fortran_index = atype_count + 1 |
| 124 |
|
|
| 125 |
|
if ( is_Sticky /= 0 ) the_new_atype%is_Sticky = .true. |
| 126 |
|
if ( is_GB /= 0 ) the_new_atype%is_GB = .true. |
| 132 |
|
status = -1 |
| 133 |
|
return |
| 134 |
|
endif |
| 135 |
< |
|
| 136 |
< |
n_atypes = n_atypes + 1 |
| 137 |
< |
|
| 138 |
< |
|
| 135 |
> |
|
| 136 |
> |
atype_count = atype_count + 1 |
| 137 |
> |
|
| 138 |
> |
|
| 139 |
|
end subroutine new_atype |
| 140 |
|
|
| 141 |
|
|
| 146 |
|
!! ljatype ident. |
| 147 |
|
integer, dimension(nComponents),intent(inout) :: ident |
| 148 |
|
integer :: nExcludes |
| 149 |
< |
integer, dimension(n),intent(inout) :: excludesLocal |
| 149 |
> |
integer, dimension(nExcludes),intent(inout) :: excludesLocal |
| 150 |
|
!! Result status, success = 0, error = -1 |
| 151 |
|
integer, intent(out) :: Status |
| 152 |
|
|
| 169 |
|
|
| 170 |
|
!! if were're not in MPI, we just update ljatypePtrList |
| 171 |
|
#ifndef IS_MPI |
| 172 |
< |
call create_IdentPtrlst(ident,ListHead,identPtrList,thisStat) |
| 172 |
> |
call create_IdentPtrList(ident,ListHead,identPtrListGlobal,thisStat) |
| 173 |
|
if ( thisStat /= 0 ) then |
| 174 |
|
status = -1 |
| 175 |
|
return |
| 245 |
|
endif |
| 246 |
|
|
| 247 |
|
isFFinit = .true. |
| 248 |
< |
|
| 249 |
< |
|
| 248 |
> |
|
| 249 |
> |
|
| 250 |
|
end subroutine init_FF |
| 251 |
+ |
|
| 252 |
|
|
| 253 |
|
|
| 268 |
– |
|
| 269 |
– |
|
| 254 |
|
subroutine initForce_Modules(thisStat) |
| 255 |
|
integer, intent(out) :: thisStat |
| 256 |
|
integer :: my_status |
| 265 |
|
end subroutine initForce_Modules |
| 266 |
|
|
| 267 |
|
|
| 284 |
– |
|
| 285 |
– |
|
| 286 |
– |
|
| 287 |
– |
|
| 288 |
– |
|
| 268 |
|
end module forceGlobals |
