| 107 |
|
real(kind=dp), save :: f1c = 1.0_DP |
| 108 |
|
real(kind=dp), save :: f2c = 0.0_DP |
| 109 |
|
|
| 110 |
< |
#ifdef __IFC |
| 110 |
> |
#if defined(__IFC) || defined(__PGI) |
| 111 |
|
! error function for ifc version > 7. |
| 112 |
|
double precision, external :: derfc |
| 113 |
|
#endif |
| 114 |
|
|
| 115 |
< |
public :: setElectrostaticSummationMethod |
| 115 |
> |
public :: setElectrostaticSumMethod |
| 116 |
|
public :: setScreeningMethod |
| 117 |
|
public :: setElectrostaticCutoffRadius |
| 118 |
|
public :: setDampingAlpha |
| 146 |
|
|
| 147 |
|
contains |
| 148 |
|
|
| 149 |
< |
subroutine setElectrostaticSummationMethod(the_ESM) |
| 149 |
> |
subroutine setElectrostaticSumMethod(the_ESM) |
| 150 |
|
integer, intent(in) :: the_ESM |
| 151 |
|
|
| 152 |
|
if ((the_ESM .le. 0) .or. (the_ESM .gt. REACTION_FIELD)) then |
| 153 |
< |
call handleError("setElectrostaticSummationMethod", "Unsupported Summation Method") |
| 153 |
> |
call handleError("setElectrostaticSumMethod", "Unsupported Summation Method") |
| 154 |
|
endif |
| 155 |
|
|
| 156 |
|
summationMethod = the_ESM |
| 157 |
|
|
| 158 |
< |
end subroutine setElectrostaticSummationMethod |
| 158 |
> |
end subroutine setElectrostaticSumMethod |
| 159 |
|
|
| 160 |
|
subroutine setScreeningMethod(the_SM) |
| 161 |
|
integer, intent(in) :: the_SM |
