| 1 |
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module forceGlobals |
| 2 |
< |
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| 2 |
> |
|
| 3 |
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use definitions |
| 4 |
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use simulation |
| 5 |
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use atype_typedefs |
| 6 |
< |
use generic_lists |
| 6 |
> |
use vector_class |
| 7 |
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#ifdef IS_MPI |
| 8 |
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use mpiSimulation |
| 9 |
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#endif |
| 10 |
< |
|
| 11 |
< |
!! Number of lj_atypes in lj_atype_list |
| 12 |
< |
integer, save :: n_atypes = 0 |
| 13 |
< |
|
| 14 |
< |
!! Global list of lj atypes in simulation |
| 15 |
< |
type (atype), pointer :: ListHead => null() |
| 16 |
< |
type (atype), pointer :: ListTail => null() |
| 17 |
< |
|
| 18 |
< |
|
| 19 |
< |
|
| 20 |
< |
|
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< |
logical, save :: firstTime = .True. |
| 22 |
< |
|
| 23 |
< |
!! Atype identity pointer lists |
| 10 |
> |
|
| 11 |
> |
logical, save :: atype_vector_initialized = .false. |
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> |
logical, save :: ff_initialized = .false. |
| 13 |
> |
|
| 14 |
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#ifdef IS_MPI |
| 15 |
< |
!! Row lj_atype pointer list |
| 16 |
< |
type (identPtrList), dimension(:), pointer :: identPtrListRow => null() |
| 17 |
< |
!! Column lj_atype pointer list |
| 18 |
< |
type (identPtrList), dimension(:), pointer :: identPtrListColumn => null() |
| 15 |
> |
real( kind = dp ), allocatable, dimension(:,:) :: q_Row |
| 16 |
> |
real( kind = dp ), allocatable, dimension(:,:) :: q_Col |
| 17 |
> |
real( kind = dp ), allocatable, dimension(:,:) :: u_l_Row |
| 18 |
> |
real( kind = dp ), allocatable, dimension(:,:) :: u_l_Col |
| 19 |
> |
real( kind = dp ), allocatable, dimension(:,:) :: A_Row |
| 20 |
> |
real( kind = dp ), allocatable, dimension(:,:) :: A_Col |
| 21 |
> |
|
| 22 |
> |
real( kind = dp ), allocatable, dimension(:) :: pot_Row |
| 23 |
> |
real( kind = dp ), allocatable, dimension(:) :: pot_Col |
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> |
real( kind = dp ), allocatable, dimension(:) :: pot_Temp |
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> |
real( kind = dp ), allocatable, dimension(:,:) :: f_Row |
| 26 |
> |
real( kind = dp ), allocatable, dimension(:,:) :: f_Col |
| 27 |
> |
real( kind = dp ), allocatable, dimension(:,:) :: f_Temp |
| 28 |
> |
real( kind = dp ), allocatable, dimension(:,:) :: t_Row |
| 29 |
> |
real( kind = dp ), allocatable, dimension(:,:) :: t_Col |
| 30 |
> |
real( kind = dp ), allocatable, dimension(:,:) :: t_Temp |
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> |
integer, allocatable, dimension(:) :: atid_Row |
| 32 |
> |
integer, allocatable, dimension(:) :: atid_Col |
| 33 |
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#else |
| 34 |
< |
type(identPtrList ), dimension(:), pointer :: identPtrListGlobal => null() |
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> |
integer, allocatable, dimension(:) :: atid |
| 35 |
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#endif |
| 36 |
< |
|
| 33 |
< |
|
| 34 |
< |
!! Logical has lj force field module been initialized? |
| 35 |
< |
logical, save :: isFFinit = .false. |
| 36 |
< |
|
| 37 |
< |
!! Use periodic boundry conditions |
| 38 |
< |
logical :: wrap = .false. |
| 39 |
< |
|
| 40 |
< |
!! Potential energy global module variables |
| 41 |
< |
#ifdef IS_MPI |
| 42 |
< |
real( kind = dp ), allocatable, dimension(:,:) :: q_Row |
| 43 |
< |
real( kind = dp ), allocatable, dimension(:,:) :: q_Col |
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< |
real( kind = dp ), allocatable, dimension(:,:) :: u_l_Row |
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< |
real( kind = dp ), allocatable, dimension(:,:) :: u_l_Col |
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< |
real( kind = dp ), allocatable, dimension(:,:) :: A_Row |
| 47 |
< |
real( kind = dp ), allocatable, dimension(:,:) :: A_Col |
| 48 |
< |
|
| 49 |
< |
real( kind = dp ), allocatable, dimension(:) :: pot_Row |
| 50 |
< |
real( kind = dp ), allocatable, dimension(:) :: pot_Col |
| 51 |
< |
real( kind = dp ), allocatable, dimension(:) :: pot_Temp |
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< |
real( kind = dp ), allocatable, dimension(:,:) :: f_Row |
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< |
real( kind = dp ), allocatable, dimension(:,:) :: f_Col |
| 54 |
< |
real( kind = dp ), allocatable, dimension(:,:) :: f_Temp |
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< |
real( kind = dp ), allocatable, dimension(:,:) :: t_Row |
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< |
real( kind = dp ), allocatable, dimension(:,:) :: t_Col |
| 57 |
< |
real( kind = dp ), allocatable, dimension(:,:) :: t_Temp |
| 58 |
< |
#endif |
| 59 |
< |
|
| 36 |
> |
|
| 37 |
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real(kind = dp) :: pot = 0.0_dp |
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real(kind = dp), dimension(9) :: tau_Temp = 0.0_dp |
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real(kind = dp) :: virial_Temp = 0.0_dp |
| 40 |
< |
|
| 64 |
< |
logical :: do_preForce = .false. |
| 65 |
< |
logical :: do_postForce = .false. |
| 66 |
< |
|
| 67 |
< |
|
| 68 |
< |
|
| 69 |
< |
!! Public methods and data |
| 40 |
> |
|
| 41 |
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public :: new_atype |
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public :: init_FF |
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|
| 44 |
+ |
contains |
| 45 |
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|
| 46 |
+ |
subroutine new_atype(c_ident, is_LJ, is_Sticky, is_DP, is_GB, & |
| 47 |
+ |
lj_epsilon, lj_sigma, & |
| 48 |
+ |
dipole_moment, & |
| 49 |
+ |
sticky_w0, sticky_v0, & |
| 50 |
+ |
GB_sigma, GB_l2b_ratio, GB_eps, GB_eps_ratio, GB_mu, GB_nu, & |
| 51 |
+ |
status) |
| 52 |
+ |
|
| 53 |
+ |
real( kind = dp ), intent(in) :: lj_epsilon |
| 54 |
+ |
real( kind = dp ), intent(in) :: lj_sigma |
| 55 |
+ |
real( kind = dp ), intent(in) :: sticky_w0 |
| 56 |
+ |
real( kind = dp ), intent(in) :: sticky_v0 |
| 57 |
+ |
real( kind = dp ), intent(in) :: dipole_moment |
| 58 |
+ |
real( kind = dp ), intent(in) :: GB_sigma, GB_l2b_ratio, GB_eps |
| 59 |
+ |
real( kind = dp ), intent(in) :: GB_eps_ratio, GB_mu, GB_nu |
| 60 |
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|
| 61 |
< |
|
| 76 |
< |
contains |
| 77 |
< |
|
| 78 |
< |
!! Adds a new lj_atype to the list. |
| 79 |
< |
subroutine new_atype(ident, epsilon, sigma, & |
| 80 |
< |
is_LJ,is_Sticky,is_DP,is_GB,w0,v0,dipoleMoment,status) |
| 81 |
< |
|
| 82 |
< |
real( kind = dp ), intent(in) :: epsilon |
| 83 |
< |
real( kind = dp ), intent(in) :: sigma |
| 84 |
< |
real( kind = dp ), intent(in) :: w0 |
| 85 |
< |
real( kind = dp ), intent(in) :: v0 |
| 86 |
< |
real( kind = dp ), intent(in) :: dipoleMoment |
| 87 |
< |
|
| 88 |
< |
integer, intent(in) :: ident |
| 61 |
> |
integer, intent(in) :: c_ident |
| 62 |
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integer, intent(out) :: status |
| 63 |
< |
integer, intent(in) :: is_Sticky |
| 64 |
< |
integer, intent(in) :: is_DP |
| 65 |
< |
integer, intent(in) :: is_GB |
| 66 |
< |
integer, intent(in) :: is_LJ |
| 63 |
> |
integer, intent(in) :: is_Sticky |
| 64 |
> |
integer, intent(in) :: is_DP |
| 65 |
> |
integer, intent(in) :: is_GB |
| 66 |
> |
integer, intent(in) :: is_LJ |
| 67 |
> |
integer :: me |
| 68 |
> |
logical :: l_is_LJ, l_is_DP, l_is_Sticky, l_is_GB |
| 69 |
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|
| 95 |
– |
|
| 96 |
– |
type (atype), pointer :: the_new_atype |
| 97 |
– |
integer :: alloc_error |
| 98 |
– |
integer :: atype_counter = 0 |
| 99 |
– |
integer :: alloc_size |
| 100 |
– |
integer :: err_stat |
| 70 |
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status = 0 |
| 71 |
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|
| 72 |
+ |
if (.not.atype_vector_initialized) then |
| 73 |
+ |
!! There are 16 properties to worry about for now. |
| 74 |
+ |
!! Fix this if needed for more atomic properties |
| 75 |
+ |
atypes = initialize(16) |
| 76 |
+ |
if (.not.associated(atypes)) then |
| 77 |
+ |
status = -1 |
| 78 |
+ |
return |
| 79 |
+ |
endif |
| 80 |
+ |
endif |
| 81 |
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|
| 82 |
+ |
me = addElement(atypes) |
| 83 |
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|
| 84 |
< |
! allocate a new atype |
| 106 |
< |
allocate(the_new_atype,stat=alloc_error) |
| 107 |
< |
if (alloc_error /= 0 ) then |
| 108 |
< |
status = -1 |
| 109 |
< |
return |
| 110 |
< |
end if |
| 84 |
> |
call setElementProperty(atypes, me, "c_ident", c_ident) |
| 85 |
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|
| 86 |
< |
! assign our new atype information |
| 86 |
> |
l_is_LJ = (is_LJ .ne. 0) |
| 87 |
> |
l_is_DP = (is_DP .ne. 0) |
| 88 |
> |
l_is_Sticky = (is_Sticky .ne. 0) |
| 89 |
> |
l_is_GB = (is_GB .ne. 0) |
| 90 |
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|
| 91 |
< |
the_new_atype%lj_epsilon = epsilon |
| 92 |
< |
the_new_atype%lj_sigma = sigma |
| 93 |
< |
the_new_atype%sticky_w0 = w0 |
| 94 |
< |
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 |
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< |
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. |
| 127 |
< |
if ( is_LJ /= 0 ) the_new_atype%is_LJ = .true. |
| 128 |
< |
if ( is_DP /= 0 ) the_new_atype%is_DP = .true. |
| 91 |
> |
call setElementProperty(atypes, me, "is_LJ", l_is_LJ) |
| 92 |
> |
call setElementProperty(atypes, me, "is_DP", l_is_DP) |
| 93 |
> |
call setElementProperty(atypes, me, "is_Sticky", l_is_Sticky) |
| 94 |
> |
call setElementProperty(atypes, me, "is_GB", l_is_GB) |
| 95 |
|
|
| 96 |
< |
call add_atype(the_new_atype,ListHead,ListTail,err_stat) |
| 97 |
< |
if (err_stat /= 0 ) then |
| 98 |
< |
status = -1 |
| 133 |
< |
return |
| 96 |
> |
if (l_is_LJ) then |
| 97 |
> |
call setElementProperty(atypes, me, "lj_sigma", lj_sigma) |
| 98 |
> |
call setElementProperty(atypes, me, "lj_epsilon", lj_epsilon) |
| 99 |
|
endif |
| 100 |
< |
|
| 101 |
< |
atype_count = atype_count + 1 |
| 102 |
< |
|
| 103 |
< |
|
| 100 |
> |
if (l_is_DP) then |
| 101 |
> |
call setElementProperty(atypes, me, "dipole_moment", dipole_moment) |
| 102 |
> |
endif |
| 103 |
> |
if (l_is_Sticky) then |
| 104 |
> |
call setElementProperty(atypes, me, "sticky_w0", sticky_w0) |
| 105 |
> |
call setElementProperty(atypes, me, "sticky_v0", sticky_v0) |
| 106 |
> |
endif |
| 107 |
> |
if (l_is_GB) then |
| 108 |
> |
call setElementProperty(atypes, me, "GB_sigma", GB_sigma) |
| 109 |
> |
call setElementProperty(atypes, me, "GB_l2b_ratio", GB_l2b_ratio) |
| 110 |
> |
call setElementProperty(atypes, me, "GB_eps", GB_eps) |
| 111 |
> |
call setElementProperty(atypes, me, "GB_eps_ratio", GB_eps_ratio) |
| 112 |
> |
call setElementProperty(atypes, me, "GB_mu", GB_mu) |
| 113 |
> |
call setElementProperty(atypes, me, "GB_nu", GB_nu) |
| 114 |
> |
endif |
| 115 |
> |
|
| 116 |
|
end subroutine new_atype |
| 117 |
|
|
| 118 |
< |
|
| 119 |
< |
subroutine init_FF(nComponents,ident, nExcludes,excludesLocal,status) |
| 120 |
< |
!! Number of components in ident array |
| 118 |
> |
|
| 119 |
> |
subroutine init_FF(nComponents, c_idents, nExcludes, excludesLocal, status) |
| 120 |
> |
!! Number of components in c_idents array |
| 121 |
|
integer, intent(inout) :: nComponents |
| 122 |
< |
!! Array of identities nComponents long corresponding to |
| 123 |
< |
!! ljatype ident. |
| 124 |
< |
integer, dimension(nComponents),intent(inout) :: ident |
| 122 |
> |
!! Array of identities nComponents long corresponding to |
| 123 |
> |
!! ljatype ident. |
| 124 |
> |
integer, dimension(nComponents),intent(inout) :: c_idents |
| 125 |
|
integer :: nExcludes |
| 126 |
|
integer, dimension(nExcludes),intent(inout) :: excludesLocal |
| 127 |
< |
!! Result status, success = 0, error = -1 |
| 128 |
< |
integer, intent(out) :: Status |
| 129 |
< |
|
| 153 |
< |
integer :: alloc_stat |
| 154 |
< |
|
| 155 |
< |
integer :: thisStat |
| 156 |
< |
integer :: i |
| 157 |
< |
|
| 127 |
> |
!! Result status, success = 0, error = -1 |
| 128 |
> |
integer, intent(out) :: status |
| 129 |
> |
integer :: i, me, thisStat |
| 130 |
|
integer :: myNode |
| 131 |
+ |
|
| 132 |
|
#ifdef IS_MPI |
| 133 |
< |
integer, allocatable, dimension(:) :: identRow |
| 134 |
< |
integer, allocatable, dimension(:) :: identCol |
| 133 |
> |
integer, allocatable, dimension(:) :: c_idents_Row |
| 134 |
> |
integer, allocatable, dimension(:) :: c_idents_Col |
| 135 |
|
integer :: nrow |
| 136 |
|
integer :: ncol |
| 137 |
|
#endif |
| 138 |
+ |
|
| 139 |
|
status = 0 |
| 166 |
– |
|
| 140 |
|
|
| 168 |
– |
|
| 141 |
|
|
| 142 |
< |
!! if were're not in MPI, we just update ljatypePtrList |
| 143 |
< |
#ifndef IS_MPI |
| 172 |
< |
call create_IdentPtrList(ident,ListHead,identPtrListGlobal,thisStat) |
| 173 |
< |
if ( thisStat /= 0 ) then |
| 174 |
< |
status = -1 |
| 175 |
< |
return |
| 176 |
< |
endif |
| 177 |
< |
|
| 178 |
< |
|
| 179 |
< |
! if were're in MPI, we also have to worry about row and col lists |
| 180 |
< |
#else |
| 181 |
< |
|
| 182 |
< |
! We can only set up forces if mpiSimulation has been setup. |
| 142 |
> |
#ifdef IS_MPI |
| 143 |
> |
! We can only set up forces if mpiSimulation has been setup. |
| 144 |
|
if (.not. isMPISimSet()) then |
| 145 |
|
write(default_error,*) "MPI is not set" |
| 146 |
|
status = -1 |
| 149 |
|
nrow = getNrow(plan_row) |
| 150 |
|
ncol = getNcol(plan_col) |
| 151 |
|
mynode = getMyNode() |
| 152 |
< |
!! Allocate temperary arrays to hold gather information |
| 153 |
< |
allocate(identRow(nrow),stat=alloc_stat) |
| 152 |
> |
|
| 153 |
> |
allocate(c_idents_Row(nrow),stat=alloc_stat) |
| 154 |
|
if (alloc_stat /= 0 ) then |
| 155 |
|
status = -1 |
| 156 |
|
return |
| 157 |
|
endif |
| 158 |
|
|
| 159 |
< |
allocate(identCol(ncol),stat=alloc_stat) |
| 159 |
> |
allocate(c_idents_Col(ncol),stat=alloc_stat) |
| 160 |
|
if (alloc_stat /= 0 ) then |
| 161 |
|
status = -1 |
| 162 |
|
return |
| 163 |
|
endif |
| 164 |
|
|
| 165 |
< |
!! Gather idents into row and column idents |
| 166 |
< |
|
| 167 |
< |
call gather(ident,identRow,plan_row) |
| 168 |
< |
call gather(ident,identCol,plan_col) |
| 169 |
< |
|
| 209 |
< |
|
| 210 |
< |
!! Create row and col pointer lists |
| 211 |
< |
|
| 212 |
< |
call create_IdentPtrlst(identRow,ListHead,identPtrListRow,thisStat) |
| 213 |
< |
if (thisStat /= 0 ) then |
| 165 |
> |
call gather(c_idents, c_idents_Row, plan_row) |
| 166 |
> |
call gather(c_idents, c_idents_Col, plan_col) |
| 167 |
> |
|
| 168 |
> |
allocate(atid_Row(nrow),stat=alloc_stat) |
| 169 |
> |
if (alloc_stat /= 0 ) then |
| 170 |
|
status = -1 |
| 171 |
|
return |
| 172 |
|
endif |
| 173 |
< |
|
| 174 |
< |
call create_IdentPtrlst(identCol,ListHead,identPtrListColumn,thisStat) |
| 175 |
< |
if (thisStat /= 0 ) then |
| 173 |
> |
|
| 174 |
> |
allocate(atid_Col(ncol),stat=alloc_stat) |
| 175 |
> |
if (alloc_stat /= 0 ) then |
| 176 |
|
status = -1 |
| 177 |
|
return |
| 178 |
|
endif |
| 179 |
|
|
| 180 |
< |
!! free temporary ident arrays |
| 180 |
> |
do i = 1, nrow |
| 181 |
> |
me = getFirstMatchingElement(atypes, "c_ident", c_idents_Row(i)) |
| 182 |
> |
atid_Row(i) = me |
| 183 |
> |
enddo |
| 184 |
> |
|
| 185 |
> |
do i = 1, ncol |
| 186 |
> |
me = getFirstMatchingElement(atypes, "c_ident", c_idents_Col(i)) |
| 187 |
> |
atid_Col(i) = me |
| 188 |
> |
enddo |
| 189 |
> |
|
| 190 |
> |
!! free temporary ident arrays |
| 191 |
|
if (allocated(identCol)) then |
| 192 |
|
deallocate(identCol) |
| 193 |
|
end if |
| 194 |
|
if (allocated(identCol)) then |
| 195 |
|
deallocate(identRow) |
| 196 |
|
endif |
| 197 |
+ |
|
| 198 |
+ |
#else |
| 199 |
+ |
do i = 1, nComponents |
| 200 |
|
|
| 201 |
+ |
me = getFirstMatchingElement(atypes, "c_ident", c_idents(i)) |
| 202 |
+ |
atid(i) = me |
| 203 |
+ |
|
| 204 |
+ |
enddo |
| 205 |
|
#endif |
| 206 |
< |
|
| 206 |
> |
|
| 207 |
|
call initForce_Modules(thisStat) |
| 208 |
|
if (thisStat /= 0) then |
| 209 |
|
status = -1 |
| 210 |
|
return |
| 211 |
|
endif |
| 212 |
< |
|
| 213 |
< |
!! Create neighbor lists |
| 212 |
> |
|
| 213 |
> |
!! Create neighbor lists |
| 214 |
|
call expandList(thisStat) |
| 215 |
|
if (thisStat /= 0) then |
| 216 |
|
status = -1 |
| 217 |
|
return |
| 218 |
|
endif |
| 219 |
< |
|
| 219 |
> |
|
| 220 |
|
call setupGlobals(thisStat) |
| 221 |
|
if (thisStat /= 0) then |
| 222 |
|
status = -1 |
| 223 |
|
return |
| 224 |
|
endif |
| 252 |
– |
|
| 253 |
– |
isFFinit = .true. |
| 225 |
|
|
| 226 |
+ |
ff_initialized = .true. |
| 227 |
|
|
| 228 |
+ |
|
| 229 |
|
end subroutine init_FF |
| 230 |
< |
|
| 230 |
> |
|
| 231 |
|
subroutine setupGlobals(thisStat) |
| 232 |
|
integer, intent(out) :: thisStat |
| 233 |
< |
|
| 261 |
< |
|
| 233 |
> |
|
| 234 |
|
end subroutine setupGlobals |
| 235 |
< |
|
| 236 |
< |
|
| 235 |
> |
|
| 236 |
> |
|
| 237 |
|
subroutine initForce_Modules(thisStat) |
| 238 |
|
integer, intent(out) :: thisStat |
| 239 |
|
integer :: my_status |
| 240 |
|
|
| 241 |
|
thisStat = 0 |
| 242 |
< |
call init_lj_FF(ListHead,my_status) |
| 242 |
> |
call init_lj_FF(my_status) |
| 243 |
|
if (my_status /= 0) then |
| 244 |
|
thisStat = -1 |
| 245 |
|
return |
| 246 |
|
end if |
| 247 |
< |
|
| 247 |
> |
|
| 248 |
|
end subroutine initForce_Modules |
| 249 |
< |
|
| 278 |
< |
|
| 249 |
> |
|
| 250 |
|
end module forceGlobals |
