Révision 2
| src/Path.f90 (revision 2) | ||
|---|---|---|
| 221 | 221 |
! Maximum step allowed for this geometry |
| 222 | 222 |
REAL(KREAL), ALLOCATABLE :: MaxStep(:) ! NGeomF, where it is deallocated: Prakash |
| 223 | 223 |
|
| 224 |
! these are used to read temporary coordinates |
|
| 225 |
REAL(KREAL) :: xtmp,ytmp,ztmp |
|
| 226 |
|
|
| 224 | 227 |
LOGICAL, ALLOCATABLE :: FTmp(:) ! Nat |
| 225 | 228 |
LOGICAL :: FFrozen,FCart |
| 226 | 229 |
|
| ... | ... | |
| 430 | 433 |
! |
| 431 | 434 |
! We print the Version info in file |
| 432 | 435 |
! |
| 433 |
WRITE(*,'(1X,A)') "Path v4.1793 (c) PFL/PD 2007-2010"
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|
| 436 |
WRITE(*,'(1X,A)') "OpenPath v1.0 (c) PFL/PD 2007-2011"
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|
| 434 | 437 |
|
| 435 | 438 |
|
| 436 | 439 |
! We initiliaze variables |
| ... | ... | |
| 713 | 716 |
! We ensure that FTan is in [0.:1.] |
| 714 | 717 |
FTan=min(abs(FTan),1.d0) |
| 715 | 718 |
|
| 716 |
if (debug) WRITE(IOOUT,path) |
|
| 719 |
! PFL 2011 Mar 14 -> |
|
| 720 |
! Added some printing for analyses with Anapath |
|
| 721 |
if (debug) THEN |
|
| 722 |
WRITE(IOOUT,path) |
|
| 723 |
ELSE |
|
| 724 |
! Even when debug is off we print NAT, NGEOMI, NGEOMF, MAXCYC |
|
| 725 |
! and PATHNAME |
|
| 726 |
WRITE(IOOUT,'(1X,A,I5)') "NAT = ", nat |
|
| 727 |
WRITE(IOOUT,'(1X,A,I5)') "NGEOMI = ", NGeomI |
|
| 728 |
WRITE(IOOUT,'(1X,A,I5)') "NGEOMF = ", NGeomF |
|
| 729 |
WRITE(IOOUT,'(1X,A,I5)') "MAXCYC = ", MaxCYC |
|
| 730 |
WRITE(IOOUT,'(1X,A,1X,A)') "PATHNAME = ", Trim(PATHNAME) |
|
| 731 |
END IF |
|
| 717 | 732 |
|
| 718 | 733 |
FTan=1.-FTan |
| 719 | 734 |
|
| ... | ... | |
| 1182 | 1197 |
READ(IOIN,'(A)') Vasp_direct |
| 1183 | 1198 |
V_direct=Adjustl(Vasp_direct) |
| 1184 | 1199 |
Call UpCase(V_direct) |
| 1200 |
! PFL 2011 Mar 8 -> |
|
| 1201 |
! We have to read the FFF flags : |
|
| 1202 |
IF (.NOT.ALLOCATED(FFF)) ALLOCATE(FFF(3,nat)) |
|
| 1203 |
DO I=1,Nat |
|
| 1204 |
READ(IOIN,*) Xtmp,ytmp,ztmp,FFF(1:3,I) |
|
| 1205 |
DO J=1,3 |
|
| 1206 |
FFF(J,I)=AdjustL(FFF(J,I)) |
|
| 1207 |
CALL Upcase(FFF(J,I)) |
|
| 1208 |
END DO |
|
| 1209 |
END DO |
|
| 1210 |
! <- PFL 2011 Mar 8 |
|
| 1185 | 1211 |
|
| 1186 | 1212 |
END IF |
| 1187 | 1213 |
|
| 1188 | 1214 |
! In the case of VASP there is always the problem of moving from one side |
| 1189 | 1215 |
! of the box to the other... |
| 1216 |
! PFL 2011 Mar 14 -> |
|
| 1217 |
! In fact, we have to make this check as soon as either |
|
| 1218 |
! Input and/or Prog = VASP |
|
| 1190 | 1219 |
! PFL 2010 Dec 2 -> |
| 1191 | 1220 |
! Here we deal with input and not prog in fact |
| 1192 | 1221 |
! if (prog.EQ.'VASP') THEN |
| 1193 |
if (Input.EQ.'VASP') THEN
|
|
| 1222 |
if ((Input.EQ.'VASP').OR.(Prog.EQ.'VASP')) THEN
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|
| 1194 | 1223 |
! <- PFL 2010 Dec 2 |
| 1224 |
! <- PFL 2011 Mar 14 |
|
| 1195 | 1225 |
Renum=.TRUE. |
| 1196 | 1226 |
|
| 1197 | 1227 |
! V_direct has been set in Read_geom |
Formats disponibles : Unified diff