root / src / Read_geom.f90 @ 2
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| 1 | 1 | equemene | SUBROUTINE Read_Geom(input) |
|---|---|---|---|
| 2 | 1 | equemene | |
| 3 | 1 | equemene | Use Path_module |
| 4 | 1 | equemene | Use Io_module |
| 5 | 1 | equemene | |
| 6 | 1 | equemene | IMPLICIT NONE |
| 7 | 1 | equemene | |
| 8 | 1 | equemene | |
| 9 | 1 | equemene | CHARACTER(32), INTENT(IN) :: input |
| 10 | 1 | equemene | CHARACTER(132) :: LineTmp,Line |
| 11 | 1 | equemene | |
| 12 | 1 | equemene | INTEGER(KINT), ALLOCATABLE :: NbAtType(:) !na |
| 13 | 1 | equemene | INTEGER(KINT) :: NbType, NbTypeUser |
| 14 | 1 | equemene | INTEGER(KINT) :: I, J, Iat,NAtP,Idx,JStart |
| 15 | 1 | equemene | INTEGER(KINT) :: IGeom |
| 16 | 1 | equemene | REAL(KREAL) :: Xt,Yt,Zt |
| 17 | 1 | equemene | LOGICAL :: Debug, TChk |
| 18 | 1 | equemene | CHARACTER(4), ALLOCATABLE :: FFFt(:,:) ! 3,Na |
| 19 | 1 | equemene | LOGICAL, ALLOCATABLE :: FFFl(:,:) ! 3,Na |
| 20 | 1 | equemene | |
| 21 | 1 | equemene | !!! for VASP inputs |
| 22 | 1 | equemene | ! latx_loc used to check that the lattice parameters are the same for all geometries |
| 23 | 1 | equemene | REAL(KREAL) :: lata_loc(3), latb_loc(3), latc_loc(3) |
| 24 | 1 | equemene | ! VaspPar_loc is the local value of the vasp parametre |
| 25 | 1 | equemene | REAL(KREAL) :: VaspPar_loc |
| 26 | 1 | equemene | ! Vdir_loc is used to convert the read geometry to Cartesian. |
| 27 | 1 | equemene | ! V_direct is set by the first geometry. |
| 28 | 1 | equemene | CHARACTER(LCHARS) :: Vdir_loc |
| 29 | 1 | equemene | |
| 30 | 1 | equemene | |
| 31 | 1 | equemene | INTERFACE |
| 32 | 1 | equemene | function valid(string) result (isValid) |
| 33 | 1 | equemene | CHARACTER(*), intent(in) :: string |
| 34 | 1 | equemene | logical :: isValid |
| 35 | 1 | equemene | END function VALID |
| 36 | 1 | equemene | END INTERFACE |
| 37 | 1 | equemene | |
| 38 | 1 | equemene | debug=valid('Read_geom')
|
| 39 | 1 | equemene | if (debug) Call Header("Entering Read_Geom")
|
| 40 | 1 | equemene | if (debug) WRITE(*,*) "Input:",Trim(Input) |
| 41 | 1 | equemene | |
| 42 | 1 | equemene | SELECT CASE(Input) |
| 43 | 1 | equemene | CASE ('XYZ','CART')
|
| 44 | 1 | equemene | DO I=1,NGeomI |
| 45 | 1 | equemene | IF (DEBUG) WRITE(*,*) "Reading Geom :",I |
| 46 | 1 | equemene | READ(IOIN,*) NAtp |
| 47 | 1 | equemene | if (NAtp.NE.Nat) THEN |
| 48 | 1 | equemene | IF (I==1) THEN |
| 49 | 1 | equemene | WRITE(IOOUT,*) 'WARNING Number of atoms not consistent between NAMELIST &path and First geom' |
| 50 | 1 | equemene | WRITE(IOOUT,*) "Using:",Natp |
| 51 | 1 | equemene | DEALLOCATE(XyzGeomI, AtName) |
| 52 | 1 | equemene | Nat=Natp |
| 53 | 1 | equemene | ALLOCATE(XyzGeomI(NGeomI,3,Nat), AtName(NAt)) |
| 54 | 1 | equemene | ELSE |
| 55 | 1 | equemene | WRITE(IOOUT,*) 'Number of atoms not consistent between geometries. STOP' |
| 56 | 1 | equemene | STOP |
| 57 | 1 | equemene | END IF |
| 58 | 1 | equemene | END IF |
| 59 | 1 | equemene | READ(IOIN,'(A)') Line |
| 60 | 1 | equemene | DO J=1,NAt |
| 61 | 1 | equemene | READ(IOIN,*) AtName(J),XyzGeomI(I,1:3,J) |
| 62 | 1 | equemene | END DO |
| 63 | 1 | equemene | If (Debug) THEN |
| 64 | 1 | equemene | WRITE(*,*) "Geom ",I |
| 65 | 1 | equemene | DO J=1,NAt |
| 66 | 1 | equemene | WRITE(*,'(1X,A2,3(1X,F15.6))') AtName(J),XyzGeomI(I,1:3,J) |
| 67 | 1 | equemene | END DO |
| 68 | 1 | equemene | END IF |
| 69 | 1 | equemene | END DO |
| 70 | 1 | equemene | CASE ('TURBOMOLE')
|
| 71 | 1 | equemene | DO I=1,NGeomI |
| 72 | 1 | equemene | IF (DEBUG) WRITE(*,*) "Reading Geom :",I |
| 73 | 1 | equemene | JStart=1 |
| 74 | 1 | equemene | ! read the $coord line, or $user-defined, or $end |
| 75 | 1 | equemene | Line='$ok' |
| 76 | 1 | equemene | DO WHILE (Line(1:1).EQ."$") |
| 77 | 1 | equemene | READ(IOIN,'(A)') Line |
| 78 | 1 | equemene | Line=AdjustL(Line) |
| 79 | 1 | equemene | END DO |
| 80 | 1 | equemene | J=1 |
| 81 | 1 | equemene | READ(Line,*) XyzGeomI(I,1:3,J),AtName(J) |
| 82 | 1 | equemene | DO J=2,NAt |
| 83 | 1 | equemene | READ(IOIN,*) XyzGeomI(I,1:3,J),AtName(J) |
| 84 | 1 | equemene | END DO |
| 85 | 1 | equemene | XyzGeomI(I,:,:)= XyzGeomI(I,:,:)*a0 |
| 86 | 1 | equemene | If (Debug) THEN |
| 87 | 1 | equemene | WRITE(*,*) "Geom ",I |
| 88 | 1 | equemene | DO J=1,NAt |
| 89 | 1 | equemene | WRITE(*,'(1X,A2,3(1X,F15.6))') AtName(J),XyzGeomI(I,1:3,J) |
| 90 | 1 | equemene | END DO |
| 91 | 1 | equemene | END IF |
| 92 | 1 | equemene | END DO |
| 93 | 1 | equemene | CASE ('VASP')
|
| 94 | 1 | equemene | ALLOCATE(FFF(3,nat),FFFl(3,Nat),FFFt(3,Nat)) |
| 95 | 1 | equemene | ! First geometry is a bit special for VASP as we have to set |
| 96 | 1 | equemene | ! many things |
| 97 | 1 | equemene | IGeom=1 |
| 98 | 1 | equemene | IF (DEBUG) WRITE(*,*) "Reading Geom :",IGeom |
| 99 | 1 | equemene | READ(IOIN,'(A)') Vasp_Title |
| 100 | 1 | equemene | READ(IOIN,*) Vasp_param |
| 101 | 1 | equemene | |
| 102 | 1 | equemene | READ(IOIN,*) Lat_a |
| 103 | 1 | equemene | READ(IOIN,*) Lat_b |
| 104 | 1 | equemene | READ(IOIN,*) Lat_c |
| 105 | 1 | equemene | |
| 106 | 1 | equemene | Lat_a=Lat_a*Vasp_param |
| 107 | 1 | equemene | Lat_b=Lat_b*Vasp_param |
| 108 | 1 | equemene | Lat_c=Lat_c*Vasp_param |
| 109 | 1 | equemene | |
| 110 | 1 | equemene | ALLOCATE(NbAtType(nat)) |
| 111 | 1 | equemene | READ(IOIN,'(A)') Vasp_types |
| 112 | 1 | equemene | ! First, how many different types ? |
| 113 | 1 | equemene | NbAtType=0 |
| 114 | 1 | equemene | READ(Vasp_types,*,END=999) NbAtType |
| 115 | 1 | equemene | 999 CONTINUE |
| 116 | 1 | equemene | NbType=0 |
| 117 | 1 | equemene | NatP=0 |
| 118 | 1 | equemene | DO WHILE (NbAtType(NbType+1).NE.0) |
| 119 | 1 | equemene | NbType=NbType+1 |
| 120 | 1 | equemene | Natp=Natp+NbAtType(NbType) |
| 121 | 1 | equemene | END DO |
| 122 | 1 | equemene | |
| 123 | 1 | equemene | |
| 124 | 1 | equemene | if (NAtp.NE.Nat) THEN |
| 125 | 1 | equemene | WRITE(IOOUT,*) 'WARNING Number of atoms not consistent between NAMELIST &path and First geom' |
| 126 | 1 | equemene | WRITE(IOOUT,*) "Using:",Natp |
| 127 | 1 | equemene | DEALLOCATE(XyzGeomI, AtName) |
| 128 | 1 | equemene | Nat=Natp |
| 129 | 1 | equemene | ALLOCATE(XyzGeomI(NGeomI,3,Nat), AtName(NAt)) |
| 130 | 1 | equemene | END if |
| 131 | 1 | equemene | |
| 132 | 1 | equemene | ! Do we know the atom types ? |
| 133 | 1 | equemene | IF (AtTypes(1).EQ.' ') THEN |
| 134 | 1 | equemene | ! user has not provided atom types... we have to find them by ourselves |
| 135 | 1 | equemene | ! by looking into the POTCAR file... |
| 136 | 1 | equemene | INQUIRE(File="POTCAR", EXIST=Tchk) |
| 137 | 1 | equemene | IF (.NOT.Tchk) THEN |
| 138 | 1 | equemene | WRITE(*,*) "ERROR! No AtTypes provided, and POTCAR file not found" |
| 139 | 1 | equemene | STOP |
| 140 | 1 | equemene | END IF |
| 141 | 1 | equemene | OPEN(IOTMP,File="POTCAR") |
| 142 | 1 | equemene | DO I=1,NbType |
| 143 | 1 | equemene | Line='Empty' |
| 144 | 1 | equemene | DO WHILE (Line(1:5).NE.'TITEL') |
| 145 | 1 | equemene | READ(IOTMP,'(A)') Line |
| 146 | 1 | equemene | Line=AdjustL(Line) |
| 147 | 1 | equemene | END DO |
| 148 | 1 | equemene | Line=adjustl(Line(9:)) |
| 149 | 1 | equemene | Idx=index(Line," ") |
| 150 | 1 | equemene | Line=adjustl(Line(Idx+1:)) |
| 151 | 1 | equemene | AtTypes(I)=Line(1:2) |
| 152 | 1 | equemene | END DO |
| 153 | 1 | equemene | if (debug) WRITE(*,'(A,100(1X,A2))') "ReadG:VASP AtTypes",AtTypes(1:NbType) |
| 154 | 1 | equemene | CLOSE(IOTMP) |
| 155 | 1 | equemene | |
| 156 | 1 | equemene | ELSE !AtTypes(1).EQ.' ' |
| 157 | 1 | equemene | ! user has provided atom types |
| 158 | 1 | equemene | NbTypeUser=0 |
| 159 | 1 | equemene | DO WHILE (AtTypes(NbTypeUser+1).NE.' ') |
| 160 | 1 | equemene | NbTypeUser=NbTypeUser+1 |
| 161 | 1 | equemene | END DO |
| 162 | 1 | equemene | IF (NbType.NE.NbTypeUser) THEN |
| 163 | 1 | equemene | WRITE(*,*) "ERROR Read_Geom : NbType in POSCAR do not match AtTypes" |
| 164 | 1 | equemene | STOP |
| 165 | 1 | equemene | END IF |
| 166 | 1 | equemene | END IF |
| 167 | 1 | equemene | |
| 168 | 1 | equemene | IAt=1 |
| 169 | 1 | equemene | DO I=1,NbType |
| 170 | 1 | equemene | DO J=1,NbAtType(I) |
| 171 | 1 | equemene | AtName(Iat)=AtTypes(I) |
| 172 | 1 | equemene | Iat=Iat+1 |
| 173 | 1 | equemene | END DO |
| 174 | 1 | equemene | END DO |
| 175 | 1 | equemene | DEALLOCATE(NbAtType) |
| 176 | 1 | equemene | |
| 177 | 1 | equemene | NbTypes=NbType |
| 178 | 1 | equemene | |
| 179 | 1 | equemene | READ(IOIN,'(A)') Vasp_comment |
| 180 | 1 | equemene | READ(IOIN,'(A)') Vasp_direct |
| 181 | 1 | equemene | |
| 182 | 1 | equemene | V_direct=adjustl(Vasp_direct) |
| 183 | 1 | equemene | Call upcase(V_direct) |
| 184 | 1 | equemene | |
| 185 | 1 | equemene | if (debug) WRITE(*,*) "V_direct=",Trim(V_Direct) |
| 186 | 1 | equemene | |
| 187 | 1 | equemene | DO I=1,Nat |
| 188 | 1 | equemene | READ(IOIN,*) XyzGeomI(IGeom,1:3,I),FFF(1:3,I) |
| 189 | 1 | equemene | DO J=1,3 |
| 190 | 1 | equemene | FFF(J,I)=AdjustL(FFF(J,I)) |
| 191 | 1 | equemene | FFFl(j,i)=(FFF(j,i)(1:1).EQ.'T') |
| 192 | 1 | equemene | END DO |
| 193 | 1 | equemene | |
| 194 | 1 | equemene | END DO |
| 195 | 1 | equemene | IF (V_direct(1:6).EQ.'DIRECT') THEN |
| 196 | 1 | equemene | DO I=1,Nat |
| 197 | 1 | equemene | Xt=XyzGeomI(IGeom,1,I) |
| 198 | 1 | equemene | Yt=XyzGeomI(IGeom,2,I) |
| 199 | 1 | equemene | Zt=XyzGeomI(IGeom,3,I) |
| 200 | 1 | equemene | XyzGeomI(IGeom,1,I)=Xt*lat_a(1)+Yt*lat_b(1)+Zt*lat_c(1) |
| 201 | 1 | equemene | XyzGeomI(IGeom,2,I)=Xt*lat_a(2)+Yt*lat_b(2)+Zt*lat_c(2) |
| 202 | 1 | equemene | XyzGeomI(IGeom,3,I)=Xt*lat_a(3)+Yt*lat_b(3)+Zt*lat_c(3) |
| 203 | 1 | equemene | END DO |
| 204 | 1 | equemene | |
| 205 | 1 | equemene | END IF |
| 206 | 1 | equemene | |
| 207 | 1 | equemene | ALLOCATE(X0_vasp(Nat),Y0_vasp(Nat),Z0_vasp(Nat)) |
| 208 | 1 | equemene | X0_vasp=XyzGeomI(IGeom,1,:) |
| 209 | 1 | equemene | Y0_vasp=XyzGeomI(IGeom,2,:) |
| 210 | 1 | equemene | Z0_vasp=XyzGeomI(IGeom,3,:) |
| 211 | 1 | equemene | |
| 212 | 1 | equemene | if (debug) THEN |
| 213 | 1 | equemene | WRITE(*,*) Nat |
| 214 | 1 | equemene | WRITE(*,*) "Geom ",IGeom,"/",NGeomI |
| 215 | 1 | equemene | DO I=1,Nat |
| 216 | 1 | equemene | WRITE(*,'(1X,A2,3(1X,F15.6))') AtName(I),XyzGeomI(IGeom,1:3,I) |
| 217 | 1 | equemene | END DO |
| 218 | 1 | equemene | END IF |
| 219 | 1 | equemene | |
| 220 | 1 | equemene | |
| 221 | 1 | equemene | DO IGeom=2,NGeomI |
| 222 | 1 | equemene | !!! PFL 16th March 2008 -> |
| 223 | 1 | equemene | ! Users might want to use different conditions for different geometries |
| 224 | 1 | equemene | ! i.e. to mix Cartesian and Direct :-p |
| 225 | 1 | equemene | ! thus we check for each geom which condition is used. |
| 226 | 1 | equemene | ! |
| 227 | 1 | equemene | |
| 228 | 1 | equemene | ! Title |
| 229 | 1 | equemene | READ(IOIN,*) LineTmp |
| 230 | 1 | equemene | ! if (debug) WRITE(*,*) "1 LineTmp:",Trim(LineTmp) |
| 231 | 1 | equemene | ! Vasp_Param |
| 232 | 1 | equemene | READ(IOIN,*) VaspPar_loc |
| 233 | 1 | equemene | ! if (debug) WRITE(*,*) "2 LineTmp:",Trim(LineTmp) |
| 234 | 1 | equemene | ! Lattice parameters |
| 235 | 1 | equemene | READ(IOIN,*) Lata_loc |
| 236 | 1 | equemene | ! if (debug) WRITE(*,*) "3 LineTmp:",Trim(LineTmp) |
| 237 | 1 | equemene | READ(IOIN,*) latb_loc |
| 238 | 1 | equemene | ! if (debug) WRITE(*,*) "4 LineTmp:",Trim(LineTmp) |
| 239 | 1 | equemene | READ(IOIN,*) Latc_loc |
| 240 | 1 | equemene | ! if (debug) WRITE(*,*) "5 LineTmp:",Trim(LineTmp) |
| 241 | 1 | equemene | ! Attypes |
| 242 | 1 | equemene | READ(IOIN,*) LineTmp |
| 243 | 1 | equemene | ! if (debug) WRITE(*,*) "6 LineTmp:",Trim(LineTmp) |
| 244 | 1 | equemene | ! Comment |
| 245 | 1 | equemene | READ(IOIN,*) LineTmp,line |
| 246 | 1 | equemene | ! if (debug) WRITE(*,*) "7 LineTmp:",Trim(LineTmp),Trim(Line) |
| 247 | 1 | equemene | ! V_direct |
| 248 | 1 | equemene | READ(IOIN,*) Vdir_loc |
| 249 | 1 | equemene | Vdir_loc=adjustl(Vdir_loc) |
| 250 | 1 | equemene | Call upcase(Vdir_loc) |
| 251 | 1 | equemene | ! if (debug) WRITE(*,*) "8 LineTmp:",Trim(LineTmp) |
| 252 | 1 | equemene | |
| 253 | 1 | equemene | Lata_loc=Lata_loc*VaspPar_loc-Lat_a |
| 254 | 1 | equemene | if (dot_product(lata_loc,Lata_loc).GE.1e-6) THEN |
| 255 | 1 | equemene | WRITE(*,*) "Lattice parameter a is different between geometries 1 and ",IGeom |
| 256 | 1 | equemene | WRITE(IOOUT,*) "Lattice parameter a is different between geometries 1 and ",IGeom |
| 257 | 1 | equemene | STOP |
| 258 | 1 | equemene | END IF |
| 259 | 1 | equemene | |
| 260 | 1 | equemene | Latb_loc=Latb_loc*VaspPar_loc-Lat_b |
| 261 | 1 | equemene | if (dot_product(latb_loc,Latb_loc).GE.1e-6) THEN |
| 262 | 1 | equemene | WRITE(*,*) "Lattice parameter b is different between geometries 1 and ",IGeom |
| 263 | 1 | equemene | WRITE(IOOUT,*) "Lattice parameter b is different between geometries 1 and ",IGeom |
| 264 | 1 | equemene | STOP |
| 265 | 1 | equemene | END IF |
| 266 | 1 | equemene | |
| 267 | 1 | equemene | Latc_loc=Latc_loc*VaspPar_loc-Lat_c |
| 268 | 1 | equemene | if (dot_product(latc_loc,Latc_loc).GE.1e-6) THEN |
| 269 | 1 | equemene | WRITE(*,*) "Lattice parameter c is different between geometries 1 and ",IGeom |
| 270 | 1 | equemene | WRITE(IOOUT,*) "Lattice parameter c is different between geometries 1 and ",IGeom |
| 271 | 1 | equemene | STOP |
| 272 | 1 | equemene | END IF |
| 273 | 1 | equemene | |
| 274 | 1 | equemene | DO I=1,Nat |
| 275 | 1 | equemene | READ(IOIN,*) XyzGeomI(IGeom,1:3,I),FFFt(1:3,I) |
| 276 | 1 | equemene | DO J=1,3 |
| 277 | 1 | equemene | ! A frozen atom in any geom is considered frozen in all geom |
| 278 | 1 | equemene | FFFt(j,I)=AdjustL(FFFt(j,i)) |
| 279 | 1 | equemene | FFFl(j,i)=FFFl(j,i).AND.(FFFt(j,i).EQ.'T') |
| 280 | 1 | equemene | END DO |
| 281 | 1 | equemene | END DO |
| 282 | 1 | equemene | |
| 283 | 1 | equemene | IF (Vdir_loc(1:6).EQ.'DIRECT') THEN |
| 284 | 1 | equemene | DO I=1,Nat |
| 285 | 1 | equemene | Xt=XyzGeomI(IGeom,1,I) |
| 286 | 1 | equemene | Yt=XyzGeomI(IGeom,2,I) |
| 287 | 1 | equemene | Zt=XyzGeomI(IGeom,3,I) |
| 288 | 1 | equemene | XyzGeomI(IGeom,1,I)=Xt*lat_a(1)+Yt*lat_b(1)+Zt*lat_c(1) |
| 289 | 1 | equemene | XyzGeomI(IGeom,2,I)=Xt*lat_a(2)+Yt*lat_b(2)+Zt*lat_c(2) |
| 290 | 1 | equemene | XyzGeomI(IGeom,3,I)=Xt*lat_a(3)+Yt*lat_b(3)+Zt*lat_c(3) |
| 291 | 1 | equemene | END DO |
| 292 | 1 | equemene | END IF |
| 293 | 1 | equemene | |
| 294 | 1 | equemene | if (debug) THEN |
| 295 | 1 | equemene | WRITE(*,*) Nat |
| 296 | 1 | equemene | WRITE(*,*) "Geom ",IGeom,"/",NGeomI |
| 297 | 1 | equemene | DO I=1,Nat |
| 298 | 1 | equemene | WRITE(*,'(1X,A2,3(1X,F15.6))') AtName(I),XyzGeomI(IGeom,1:3,I) |
| 299 | 1 | equemene | END DO |
| 300 | 1 | equemene | END IF |
| 301 | 1 | equemene | |
| 302 | 1 | equemene | END DO |
| 303 | 1 | equemene | |
| 304 | 1 | equemene | ! PFL 23 Nov 2008 -> |
| 305 | 1 | equemene | ! This is done in Path.f90 |
| 306 | 1 | equemene | ! ! We put FFrozen in place |
| 307 | 1 | equemene | ! Idx=1 |
| 308 | 1 | equemene | ! DO I=1,Nat |
| 309 | 1 | equemene | ! TChk=.FALSE. |
| 310 | 1 | equemene | ! DO J=1,3 |
| 311 | 1 | equemene | ! TChk=Tchk.OR.(.NOT.FFFl(j,i)) |
| 312 | 1 | equemene | ! END DO |
| 313 | 1 | equemene | ! IF (TChk) THEN |
| 314 | 1 | equemene | ! Frozen(Idx)=I |
| 315 | 1 | equemene | ! Idx=Idx+1 |
| 316 | 1 | equemene | ! END IF |
| 317 | 1 | equemene | ! END DO |
| 318 | 1 | equemene | ! Frozen(Idx)=0 |
| 319 | 1 | equemene | ! We put FFF in place because FFFl is a logical flag |
| 320 | 1 | equemene | DO I=1,Nat |
| 321 | 1 | equemene | DO J=1,3 |
| 322 | 1 | equemene | if (FFFl(j,i)) FFF(j,i)="T" |
| 323 | 1 | equemene | END DO |
| 324 | 1 | equemene | END DO |
| 325 | 1 | equemene | |
| 326 | 1 | equemene | !<- PFL 23 Nov 2008 |
| 327 | 1 | equemene | |
| 328 | 1 | equemene | Deallocate(FFFl,FFFt) |
| 329 | 1 | equemene | |
| 330 | 1 | equemene | CASE Default |
| 331 | 1 | equemene | WRITe(*,*) 'Input=',trim(Input),' UNKNOWN. Stop' |
| 332 | 1 | equemene | STOP |
| 333 | 1 | equemene | |
| 334 | 1 | equemene | END SELECT |
| 335 | 1 | equemene | |
| 336 | 1 | equemene | |
| 337 | 1 | equemene | if (debug) Call Header("Exiting Read_Geom")
|
| 338 | 1 | equemene | |
| 339 | 1 | equemene | END SUBROUTINE Read_Geom |