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| 1 | 12 | pfleura2 | !---------------------------------------------------------------------- |
|---|---|---|---|
| 2 | 12 | pfleura2 | ! Copyright 2003-2014 Ecole Normale Supérieure de Lyon, |
| 3 | 12 | pfleura2 | ! Centre National de la Recherche Scientifique, |
| 4 | 12 | pfleura2 | ! Université Claude Bernard Lyon 1. All rights reserved. |
| 5 | 12 | pfleura2 | ! |
| 6 | 12 | pfleura2 | ! This work is registered with the Agency for the Protection of Programs |
| 7 | 12 | pfleura2 | ! as IDDN.FR.001.100009.000.S.P.2014.000.30625 |
| 8 | 12 | pfleura2 | ! |
| 9 | 12 | pfleura2 | ! Authors: P. Fleurat-Lessard, P. Dayal |
| 10 | 12 | pfleura2 | ! Contact: optnpath@gmail.com |
| 11 | 12 | pfleura2 | ! |
| 12 | 12 | pfleura2 | ! This file is part of "Opt'n Path". |
| 13 | 12 | pfleura2 | ! |
| 14 | 12 | pfleura2 | ! "Opt'n Path" is free software: you can redistribute it and/or modify |
| 15 | 12 | pfleura2 | ! it under the terms of the GNU Affero General Public License as |
| 16 | 12 | pfleura2 | ! published by the Free Software Foundation, either version 3 of the License, |
| 17 | 12 | pfleura2 | ! or (at your option) any later version. |
| 18 | 12 | pfleura2 | ! |
| 19 | 12 | pfleura2 | ! "Opt'n Path" is distributed in the hope that it will be useful, |
| 20 | 12 | pfleura2 | ! but WITHOUT ANY WARRANTY; without even the implied warranty of |
| 21 | 12 | pfleura2 | ! |
| 22 | 12 | pfleura2 | ! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
| 23 | 12 | pfleura2 | ! GNU Affero General Public License for more details. |
| 24 | 12 | pfleura2 | ! |
| 25 | 12 | pfleura2 | ! You should have received a copy of the GNU Affero General Public License |
| 26 | 12 | pfleura2 | ! along with "Opt'n Path". If not, see <http://www.gnu.org/licenses/>. |
| 27 | 12 | pfleura2 | ! |
| 28 | 12 | pfleura2 | ! Contact The Office of Technology Licensing, valorisation@ens-lyon.fr, |
| 29 | 12 | pfleura2 | ! for commercial licensing opportunities. |
| 30 | 12 | pfleura2 | !---------------------------------------------------------------------- |
| 31 | 1 | pfleura2 | |
| 32 | 1 | pfleura2 | SUBROUTINE VPRD(X,Y,Z) |
| 33 | 1 | pfleura2 | ! ****************************************************************** |
| 34 | 1 | pfleura2 | ! ** CROSS PRODUCT (VECTOR PRODUCT OF TWO VECTORS) ** |
| 35 | 1 | pfleura2 | ! ****************************************************************** |
| 36 | 1 | pfleura2 | Use VarTypes |
| 37 | 1 | pfleura2 | IMPLICIT NONE |
| 38 | 1 | pfleura2 | REAL(KREAL),INTENT(IN) :: X(3) |
| 39 | 1 | pfleura2 | REAL(KREAL),INTENT(IN) :: Y(3) |
| 40 | 1 | pfleura2 | REAL(KREAL),INTENT(OUT):: Z(3) |
| 41 | 1 | pfleura2 | ! ****************************************************************** |
| 42 | 1 | pfleura2 | Z(1)=X(2)*Y(3)-X(3)*Y(2) |
| 43 | 1 | pfleura2 | Z(2)=X(3)*Y(1)-X(1)*Y(3) |
| 44 | 1 | pfleura2 | Z(3)=X(1)*Y(2)-X(2)*Y(1) |
| 45 | 1 | pfleura2 | RETURN |
| 46 | 1 | pfleura2 | END |
| 47 | 1 | pfleura2 | |
| 48 | 1 | pfleura2 | ! .................................................................. |
| 49 | 1 | pfleura2 | SUBROUTINE CONSTRAINTS_BONDLENGTH_DER(NAT,IAT1,IAT2,R0,B) |
| 50 | 1 | pfleura2 | ! ****************************************************************** |
| 51 | 1 | pfleura2 | ! ** ** |
| 52 | 1 | pfleura2 | ! ** BOND-LENGTH CONSTRAINT : SET UP COORDINATES ** |
| 53 | 1 | pfleura2 | ! ** ** |
| 54 | 1 | pfleura2 | ! ****************************************************************** |
| 55 | 1 | pfleura2 | Use VarTypes |
| 56 | 1 | pfleura2 | IMPLICIT NONE |
| 57 | 1 | pfleura2 | INTEGER(KINT),INTENT(IN) :: NAT |
| 58 | 1 | pfleura2 | INTEGER(KINT),INTENT(IN) :: IAT1 |
| 59 | 1 | pfleura2 | INTEGER(KINT),INTENT(IN) :: IAT2 |
| 60 | 1 | pfleura2 | REAL(KREAL) ,INTENT(IN) :: R0(3,NAT) |
| 61 | 1 | pfleura2 | REAL(KREAL) ,INTENT(OUT):: B(3,NAT) |
| 62 | 1 | pfleura2 | |
| 63 | 2 | pfleura2 | INTEGER(KINT) :: I |
| 64 | 2 | pfleura2 | REAL(KREAL) :: DIS, DI |
| 65 | 1 | pfleura2 | real(KREAL) :: dr(3) |
| 66 | 1 | pfleura2 | ! ****************************************************************** |
| 67 | 1 | pfleura2 | DR(:)=R0(:,IAT2)-R0(:,IAT1) |
| 68 | 1 | pfleura2 | ! |
| 69 | 1 | pfleura2 | ! ================================================================== |
| 70 | 1 | pfleura2 | ! == CALCULATE VALUE AND FIRST TWO DERIVATIVES OF D=|R_2-R_2| == |
| 71 | 1 | pfleura2 | ! ================================================================== |
| 72 | 1 | pfleura2 | DIS=DSQRT(DOT_PRODUCT(DR,DR)) |
| 73 | 1 | pfleura2 | DO I=1,3 |
| 74 | 1 | pfleura2 | DI=DR(I)/DIS |
| 75 | 1 | pfleura2 | B(I,IAT2)=DI |
| 76 | 1 | pfleura2 | B(I,IAT1)=-DI |
| 77 | 1 | pfleura2 | ENDDO |
| 78 | 1 | pfleura2 | RETURN |
| 79 | 1 | pfleura2 | END SUBROUTINE CONSTRAINTS_BONDLENGTH_DER |
| 80 | 1 | pfleura2 | |
| 81 | 1 | pfleura2 | SUBROUTINE CONSTRAINTS_GLC_DER(NAT,VEC,B) |
| 82 | 1 | pfleura2 | ! ****************************************************************** |
| 83 | 1 | pfleura2 | ! ** CONSTRAINTS_SETGLC ** |
| 84 | 1 | pfleura2 | ! ** SET GENERAL LINEAR CONSTRAINT (GLC) CONST+VEC*R=0 ** |
| 85 | 1 | pfleura2 | ! ** ** |
| 86 | 1 | pfleura2 | ! ** APPROXIMATES CONSTRAINT FUNCTION (WITHOUT VALUE) ** |
| 87 | 1 | pfleura2 | ! ** BY AN QUADRATIC POLYNOM IN A+B*R+0.5*R*C*R ** |
| 88 | 1 | pfleura2 | ! ** THE CONSTRAINT IS THE POLYNOMIAL MINUS THE VALUE FROM THE ** |
| 89 | 1 | pfleura2 | ! ** REFERENCE STRUCTURE ** |
| 90 | 1 | pfleura2 | ! ****************************************************************** |
| 91 | 1 | pfleura2 | Use VarTypes |
| 92 | 1 | pfleura2 | IMPLICIT NONE |
| 93 | 1 | pfleura2 | INTEGER(KINT),INTENT(IN) :: NAT |
| 94 | 1 | pfleura2 | REAL(KREAL) ,INTENT(IN) :: VEC(3,NAT) |
| 95 | 1 | pfleura2 | REAL(KREAL) ,INTENT(OUT):: B(3,NAT) |
| 96 | 1 | pfleura2 | INTEGER(KINT) :: IAT,I |
| 97 | 1 | pfleura2 | ! ****************************************************************** |
| 98 | 1 | pfleura2 | DO IAT=1,NAT |
| 99 | 1 | pfleura2 | DO I=1,3 |
| 100 | 1 | pfleura2 | B(I,IAT)=VEC(I,IAT) |
| 101 | 1 | pfleura2 | ENDDO |
| 102 | 1 | pfleura2 | ENDDO |
| 103 | 1 | pfleura2 | RETURN |
| 104 | 1 | pfleura2 | END SUBROUTINE CONSTRAINTS_GLC_DER |
| 105 | 1 | pfleura2 | |
| 106 | 1 | pfleura2 | |
| 107 | 1 | pfleura2 | SUBROUTINE CONSTRAINTS_SUBSTITUTION_DER(NAT,IAT1,IAT2,IAT3,R0,B) |
| 108 | 1 | pfleura2 | ! ****************************************************************** |
| 109 | 1 | pfleura2 | ! ** CONSTRAINTS_SETsubstitution ** |
| 110 | 1 | pfleura2 | ! ** APPROXIMATES CONSTRAINT FUNCTION (WITHOUT VALUE) ** |
| 111 | 1 | pfleura2 | ! ** BY AN QUADRATIC POLYNOMial IN A+B*R+0.5*R*C*R ** |
| 112 | 1 | pfleura2 | ! ** THE CONSTRAINT IS THE POLYNOMIAL MINUS THE VALUE FROM THE ** |
| 113 | 1 | pfleura2 | ! ** REFERENCE STRUCTURE ** |
| 114 | 1 | pfleura2 | ! ** CONSTRAINS THE difference OF THE BOND DISTANCES BETWEEN ** |
| 115 | 1 | pfleura2 | ! ** R1-R2 AND R2-R3 ** |
| 116 | 1 | pfleura2 | ! ****************************************************************** |
| 117 | 1 | pfleura2 | Use Vartypes |
| 118 | 1 | pfleura2 | implicit none |
| 119 | 1 | pfleura2 | INTEGER(KINT),INTENT(IN) :: NAT |
| 120 | 1 | pfleura2 | INTEGER(KINT),INTENT(IN) :: IAT1 |
| 121 | 1 | pfleura2 | INTEGER(KINT),INTENT(IN) :: IAT2 |
| 122 | 1 | pfleura2 | INTEGER(KINT),INTENT(IN) :: IAT3 |
| 123 | 1 | pfleura2 | REAL(KREAL) ,INTENT(OUT):: B(3,NAT) |
| 124 | 1 | pfleura2 | REAL(KREAL) ,INTENT(IN) :: R0(3,NAT) |
| 125 | 2 | pfleura2 | REAL(KREAL) :: X(9) |
| 126 | 1 | pfleura2 | real(KREAL) :: phi |
| 127 | 1 | pfleura2 | REAL(KREAL) :: X1X2,Y1Y2,Z1Z2,X2X3,Y2Y3,Z2Z3,D12,D22, & |
| 128 | 1 | pfleura2 | D1,D2,D13,D23 |
| 129 | 2 | pfleura2 | integer(KINT) :: i |
| 130 | 1 | pfleura2 | ! ****************************************************************** |
| 131 | 1 | pfleura2 | ! |
| 132 | 1 | pfleura2 | ! --- TRANSFER R0 TO X ARRAY TO MAKE HANDLING AND PASSING EASIER |
| 133 | 1 | pfleura2 | DO I=1,3 |
| 134 | 1 | pfleura2 | X(I) =R0(I,IAT1) |
| 135 | 1 | pfleura2 | X(I+3)=R0(I,IAT2) |
| 136 | 1 | pfleura2 | X(I+6)=R0(I,IAT3) |
| 137 | 1 | pfleura2 | ENDDO |
| 138 | 1 | pfleura2 | ! |
| 139 | 1 | pfleura2 | ! --- FOR THE FOLLOWING, THE CONSTRAINT ITSELF WILL BE CALLED PHI |
| 140 | 1 | pfleura2 | ! --- CALCULATE PHI,D PHI/D X_I, D^2 PHI/D X_I D X_J |
| 141 | 1 | pfleura2 | ! |
| 142 | 1 | pfleura2 | X1X2=X(1)-X(4) |
| 143 | 1 | pfleura2 | Y1Y2=X(2)-X(5) |
| 144 | 1 | pfleura2 | Z1Z2=X(3)-X(6) |
| 145 | 1 | pfleura2 | X2X3=X(4)-X(7) |
| 146 | 1 | pfleura2 | Y2Y3=X(5)-X(8) |
| 147 | 1 | pfleura2 | Z2Z3=X(6)-X(9) |
| 148 | 1 | pfleura2 | ! |
| 149 | 1 | pfleura2 | D12=(X1X2)**2 + (Y1Y2)**2 + (Z1Z2)**2 |
| 150 | 1 | pfleura2 | D22=(X2X3)**2 + (Y2Y3)**2 + (Z2Z3)**2 |
| 151 | 1 | pfleura2 | D1= SQRT(D12) |
| 152 | 1 | pfleura2 | D2= SQRT(D22) |
| 153 | 1 | pfleura2 | D13= D1**3 |
| 154 | 1 | pfleura2 | D23= D2**3 |
| 155 | 1 | pfleura2 | PHI= D1 - D2 |
| 156 | 1 | pfleura2 | ! |
| 157 | 1 | pfleura2 | B(1,IAT1)= (X1X2)/D1 |
| 158 | 1 | pfleura2 | B(1,IAT2)= -((X1X2)/D1) - (X2X3)/D2 |
| 159 | 1 | pfleura2 | B(1,IAT3)= (X2X3)/D2 |
| 160 | 1 | pfleura2 | B(2,IAT1)= (Y1Y2)/D1 |
| 161 | 1 | pfleura2 | B(2,IAT2)= -((Y1Y2)/D1) - (Y2Y3)/D2 |
| 162 | 1 | pfleura2 | B(2,IAT3)= (Y2Y3)/D2 |
| 163 | 1 | pfleura2 | B(3,IAT1)= (Z1Z2)/D1 |
| 164 | 1 | pfleura2 | B(3,IAT2)= -((Z1Z2)/D1) - (Z2Z3)/D2 |
| 165 | 1 | pfleura2 | B(3,IAT3)= (Z2Z3)/D2 |
| 166 | 1 | pfleura2 | ! |
| 167 | 1 | pfleura2 | RETURN |
| 168 | 1 | pfleura2 | END SUBROUTINE CONSTRAINTS_SUBSTITUTION_DER |
| 169 | 1 | pfleura2 | |
| 170 | 1 | pfleura2 | ! .................................................................. |
| 171 | 1 | pfleura2 | SUBROUTINE CONSTRAINTS_BONDANGLE_DER(NAT,IAT1,IAT2,IAT3,R0,B) |
| 172 | 1 | pfleura2 | ! ****************************************************************** |
| 173 | 1 | pfleura2 | ! ** |
| 174 | 1 | pfleura2 | ! ** CONSTRAINS THE ANGLE ENCLOSED BETWEEN ATOMS IAT1--IAT2--IAT3 |
| 175 | 1 | pfleura2 | ! ** In the followin, IAT1 is also denoted by A, IAT2 by B and IAT3 by C |
| 176 | 1 | pfleura2 | ! ** |
| 177 | 1 | pfleura2 | ! ****************************************************************** |
| 178 | 1 | pfleura2 | Use VarTypes |
| 179 | 1 | pfleura2 | IMPLICIT none |
| 180 | 1 | pfleura2 | INTEGER(KINT),INTENT(IN) :: NAT |
| 181 | 1 | pfleura2 | INTEGER(KINT),INTENT(IN) :: IAT1 |
| 182 | 1 | pfleura2 | INTEGER(KINT),INTENT(IN) :: IAT2 |
| 183 | 1 | pfleura2 | INTEGER(KINT),INTENT(IN) :: IAT3 |
| 184 | 1 | pfleura2 | REAL(KREAL) ,INTENT(OUT):: B(3,NAT) |
| 185 | 1 | pfleura2 | REAL(KREAL) ,INTENT(IN) :: R0(3,NAT) |
| 186 | 2 | pfleura2 | REAL(KREAL) :: X(9), DI(9) |
| 187 | 1 | pfleura2 | real(KREAL) :: phi |
| 188 | 2 | pfleura2 | integer(KINT) :: i |
| 189 | 1 | pfleura2 | REAL(KREAL) :: UU ! U*U |
| 190 | 1 | pfleura2 | REAL(KREAL) :: VV ! V*V |
| 191 | 1 | pfleura2 | REAL(KREAL) :: UV ! U*V |
| 192 | 1 | pfleura2 | REAL(KREAL) :: D ! 1/SQRT(A*B) |
| 193 | 1 | pfleura2 | REAL(KREAL) :: DADX(9) |
| 194 | 1 | pfleura2 | REAL(KREAL) :: DBDX(9) |
| 195 | 1 | pfleura2 | REAL(KREAL) :: DCDX(9) |
| 196 | 1 | pfleura2 | REAL(KREAL) :: DDDX(9) |
| 197 | 1 | pfleura2 | REAL(KREAL) :: DJDX(9) |
| 198 | 1 | pfleura2 | REAL(KREAL) :: DGDX(9) ! D(A*B)/DX |
| 199 | 1 | pfleura2 | REAL(KREAL) :: AB,AB2N,V,PREFAC |
| 200 | 1 | pfleura2 | REAL(KREAL) :: COSPHI,SINPHI |
| 201 | 1 | pfleura2 | ! |
| 202 | 1 | pfleura2 | ! Variable used in case of a linear molecule with three atoms call A,B and C |
| 203 | 1 | pfleura2 | ! Phi is the ABC angle |
| 204 | 1 | pfleura2 | ! Threshold use to decide that sin(Phi)=0. |
| 205 | 1 | pfleura2 | REAL(KREAL), PARAMETER :: ThreshSin=1e-7 |
| 206 | 1 | pfleura2 | ! Sine and Cosine of the euler Phi angle between ABC and x axis |
| 207 | 1 | pfleura2 | REAL(KREAL) :: CosP,SinP |
| 208 | 1 | pfleura2 | ! Sine and Cosine of the euler theta angle between ABC and z axis |
| 209 | 1 | pfleura2 | REAL(KREAL) :: CosTheta,SinTheta |
| 210 | 1 | pfleura2 | ! Vectors CB, CA,AB |
| 211 | 1 | pfleura2 | REAL(KREAL) ::vCB(3),vCA(3),vAB(3) |
| 212 | 1 | pfleura2 | ! distance AB in the xAy plane |
| 213 | 1 | pfleura2 | REAL(KREAL) :: dABxy |
| 214 | 1 | pfleura2 | ! cosine of the BAC angle |
| 215 | 1 | pfleura2 | REAL(KREAL) :: CosBAC |
| 216 | 1 | pfleura2 | ! cosine of the BCA angle |
| 217 | 1 | pfleura2 | REAL(KREAL) :: CosBCA |
| 218 | 1 | pfleura2 | |
| 219 | 1 | pfleura2 | ! |
| 220 | 1 | pfleura2 | ! For debugginh purposes: |
| 221 | 1 | pfleura2 | LOGICAL, PARAMETER :: Debug=.False. |
| 222 | 1 | pfleura2 | |
| 223 | 1 | pfleura2 | |
| 224 | 1 | pfleura2 | IF (Debug) WRITE(*,*) "================ Entering CONSTRAINTS_BONDANGLE_DER ==========" |
| 225 | 1 | pfleura2 | ! ****************************************************************** |
| 226 | 1 | pfleura2 | ! |
| 227 | 1 | pfleura2 | ! ================================================================== |
| 228 | 1 | pfleura2 | ! == SET UP CONSTRAINT IN COORDINATE SPACE == |
| 229 | 1 | pfleura2 | ! ================================================================== |
| 230 | 1 | pfleura2 | ! |
| 231 | 1 | pfleura2 | ! ================================================================== |
| 232 | 1 | pfleura2 | ! == CALCULATE VALUE AND FIRST TWO DERIVATIVES OF == |
| 233 | 1 | pfleura2 | ! == PHI=<X1-X2|X3-X2>/SQRT(<X1-X2|X1-X2><X3-X2|X3-X2>) == |
| 234 | 1 | pfleura2 | ! ================================================================== |
| 235 | 1 | pfleura2 | ! --- TRANSFER R0 TO X ARRAY TO MAKE HANDLING AND PASSING EASIER |
| 236 | 1 | pfleura2 | DO I=1,3 |
| 237 | 1 | pfleura2 | X(I) =R0(I,IAT1) |
| 238 | 1 | pfleura2 | X(I+3)=R0(I,IAT2) |
| 239 | 1 | pfleura2 | X(I+6)=R0(I,IAT3) |
| 240 | 1 | pfleura2 | ENDDO |
| 241 | 1 | pfleura2 | |
| 242 | 1 | pfleura2 | if (debug) THEN |
| 243 | 1 | pfleura2 | WRITE(*,*) "X=",X |
| 244 | 1 | pfleura2 | WRITE(*,*) "A=",X(1)-X(4),X(2)-X(5),X(3)-X(6) |
| 245 | 1 | pfleura2 | WRITE(*,*) "B=",X(7)-X(4),X(8)-X(5),X(9)-X(6) |
| 246 | 1 | pfleura2 | END IF |
| 247 | 1 | pfleura2 | |
| 248 | 1 | pfleura2 | ! ---------------------------------------------------------------- |
| 249 | 1 | pfleura2 | ! --- R1=X(1:3) R2=X(4:6) R3=X(7:9) |
| 250 | 1 | pfleura2 | ! --- U=R1-R2 V=R3-R2 |
| 251 | 1 | pfleura2 | ! --- A=U*U=d(At1-At2)**2 |
| 252 | 1 | pfleura2 | ! --- B=V*V=d(At2-At3)**2 |
| 253 | 1 | pfleura2 | ! --- C=U*V=vec(At2-At1)*vec(At2-At3) |
| 254 | 1 | pfleura2 | ! ---------------------------------------------------------------- |
| 255 | 1 | pfleura2 | UU=(X(1)-X(4))**2 + (X(2)-X(5))**2 + (X(3)-X(6))**2 |
| 256 | 1 | pfleura2 | VV=(X(7)-X(4))**2 + (X(8)-X(5))**2 + (X(9)-X(6))**2 |
| 257 | 1 | pfleura2 | UV=(X(1)-X(4))*(X(7)-X(4)) & |
| 258 | 1 | pfleura2 | +(X(2)-X(5))*(X(8)-X(5)) & |
| 259 | 1 | pfleura2 | +(X(3)-X(6))*(X(9)-X(6)) |
| 260 | 1 | pfleura2 | AB=UU*VV |
| 261 | 1 | pfleura2 | D=SQRT(AB) |
| 262 | 1 | pfleura2 | COSPHI=UV/D !=COS(PHI) |
| 263 | 1 | pfleura2 | PHI=DACOS(COSPHI) |
| 264 | 1 | pfleura2 | SINPHI=DSQRT(1.D0-COSPHI**2) |
| 265 | 1 | pfleura2 | |
| 266 | 1 | pfleura2 | IF (SINPHI.GE.ThreshSin) THEN |
| 267 | 1 | pfleura2 | ! The following evaluation of the derivative involves |
| 268 | 1 | pfleura2 | ! 1/sinphi... so we test that it is not 0 :-) |
| 269 | 1 | pfleura2 | ! --- CALCULATE DADX |
| 270 | 1 | pfleura2 | DADX(1)= 2.D0*(X(1)-X(4)) |
| 271 | 1 | pfleura2 | DADX(2)= 2.D0*(X(2)-X(5)) |
| 272 | 1 | pfleura2 | DADX(3)= 2.D0*(X(3)-X(6)) |
| 273 | 1 | pfleura2 | DADX(4)=-2.D0*(X(1)-X(4)) |
| 274 | 1 | pfleura2 | DADX(5)=-2.D0*(X(2)-X(5)) |
| 275 | 1 | pfleura2 | DADX(6)=-2.D0*(X(3)-X(6)) |
| 276 | 1 | pfleura2 | DADX(7)= 0.D0 |
| 277 | 1 | pfleura2 | DADX(8)= 0.D0 |
| 278 | 1 | pfleura2 | DADX(9)= 0.D0 |
| 279 | 1 | pfleura2 | ! --- CALCULATE DBDX |
| 280 | 1 | pfleura2 | DBDX(1)= 0.D0 |
| 281 | 1 | pfleura2 | DBDX(2)= 0.D0 |
| 282 | 1 | pfleura2 | DBDX(3)= 0.D0 |
| 283 | 1 | pfleura2 | DBDX(4)=-2.D0*(X(7)-X(4)) |
| 284 | 1 | pfleura2 | DBDX(5)=-2.D0*(X(8)-X(5)) |
| 285 | 1 | pfleura2 | DBDX(6)=-2.D0*(X(9)-X(6)) |
| 286 | 1 | pfleura2 | DBDX(7)= 2.D0*(X(7)-X(4)) |
| 287 | 1 | pfleura2 | DBDX(8)= 2.D0*(X(8)-X(5)) |
| 288 | 1 | pfleura2 | DBDX(9)= 2.D0*(X(9)-X(6)) |
| 289 | 1 | pfleura2 | ! --- CALCULATE DCDX |
| 290 | 1 | pfleura2 | DCDX(1)= X(7)-X(4) |
| 291 | 1 | pfleura2 | DCDX(2)= X(8)-X(5) |
| 292 | 1 | pfleura2 | DCDX(3)= X(9)-X(6) |
| 293 | 1 | pfleura2 | DCDX(4)=-X(7)+2.D0*X(4)-X(1) |
| 294 | 1 | pfleura2 | DCDX(5)=-X(8)+2.D0*X(5)-X(2) |
| 295 | 1 | pfleura2 | DCDX(6)=-X(9)+2.D0*X(6)-X(3) |
| 296 | 1 | pfleura2 | DCDX(7)= X(1)-X(4) |
| 297 | 1 | pfleura2 | DCDX(8)= X(2)-X(5) |
| 298 | 1 | pfleura2 | DCDX(9)= X(3)-X(6) |
| 299 | 1 | pfleura2 | |
| 300 | 1 | pfleura2 | ! WRITE(*,*) 'PFL DER ANGLE' |
| 301 | 1 | pfleura2 | ! WRITE(*,'(15(1X,F10.6))') DADX |
| 302 | 1 | pfleura2 | ! WRITE(*,'(15(1X,F10.6))') DBDX |
| 303 | 1 | pfleura2 | ! WRITE(*,'(15(1X,F10.6))') DCDX |
| 304 | 1 | pfleura2 | |
| 305 | 1 | pfleura2 | ! ================================================================== |
| 306 | 1 | pfleura2 | ! == CALCULATE PHI ETC =========================================== |
| 307 | 1 | pfleura2 | ! ================================================================== |
| 308 | 1 | pfleura2 | ! --- CALCULATE DERIVATIVE OF ARCCOS |
| 309 | 1 | pfleura2 | V=-1.D0/SINPHI !=-SIN(PHI)=D(ACOS(PHI))/D(COSPHI) |
| 310 | 1 | pfleura2 | ! --- CALCULATE FIRST DERIVATIVES OF G=A*B |
| 311 | 1 | pfleura2 | DO I=1,9 |
| 312 | 1 | pfleura2 | DGDX(I)=DADX(I)*VV+UU*DBDX(I) |
| 313 | 1 | pfleura2 | ENDDO |
| 314 | 1 | pfleura2 | ! --- CALCULATE DDDX |
| 315 | 1 | pfleura2 | AB2N=0.5D0/D |
| 316 | 1 | pfleura2 | DO I=1,9 |
| 317 | 1 | pfleura2 | DDDX(I)=AB2N*DGDX(I) |
| 318 | 1 | pfleura2 | ENDDO |
| 319 | 1 | pfleura2 | ! --- CALCULATE FIRST DERIVATIVES OF J |
| 320 | 1 | pfleura2 | PREFAC=1.D0/AB |
| 321 | 1 | pfleura2 | DO I=1,9 |
| 322 | 1 | pfleura2 | DJDX(I)=(DCDX(I)*D-UV*DDDX(I))*PREFAC |
| 323 | 1 | pfleura2 | ENDDO |
| 324 | 1 | pfleura2 | ! --- CALCULATE FIRST DERIVATIVE |
| 325 | 1 | pfleura2 | DO I=1,9 |
| 326 | 1 | pfleura2 | DI(I)=DJDX(I)*V |
| 327 | 1 | pfleura2 | ENDDO |
| 328 | 1 | pfleura2 | ! |
| 329 | 1 | pfleura2 | ! Store it back to B |
| 330 | 1 | pfleura2 | DO I=1,3 |
| 331 | 1 | pfleura2 | B(I,IAT1)=DI(I) |
| 332 | 1 | pfleura2 | B(I,IAT2)=DI(I+3) |
| 333 | 1 | pfleura2 | B(I,IAT3)=DI(I+6) |
| 334 | 1 | pfleura2 | ENDDO |
| 335 | 1 | pfleura2 | |
| 336 | 1 | pfleura2 | ELSE |
| 337 | 1 | pfleura2 | ! First calculate cosP, sinP, CosTheta, SinTheta |
| 338 | 1 | pfleura2 | dABxy=sqrt((X(4)-X(1))**2+(X(5)-X(2))**2) |
| 339 | 1 | pfleura2 | cosP=abs((X(7)-X(1)))/sqrt((X(7)-X(1))**2+(X(8)-X(2))**2) |
| 340 | 1 | pfleura2 | ! SinP=(X(8)-X(2))/sqrt((X(7)-X(1))**2+(X(8)-X(2))**2) |
| 341 | 1 | pfleura2 | sinP=sqrt(1.d0-cosP**2) |
| 342 | 1 | pfleura2 | cosTheta=(X(6)-X(3))/(sqrt(UU)) |
| 343 | 1 | pfleura2 | SinTheta=dABxy/(sqrt(UU)) |
| 344 | 1 | pfleura2 | IF (SinTheta.le.ThreshSin) THEN |
| 345 | 1 | pfleura2 | ! Theta=0, so that the euler Phi angle is ill-defined. We put it to 0: |
| 346 | 1 | pfleura2 | CosP=1.d0 |
| 347 | 1 | pfleura2 | SinP=0.d0 |
| 348 | 1 | pfleura2 | END IF |
| 349 | 1 | pfleura2 | IF (Debug) WRITE(*,*) "CosP,SinP ",CosP,SinP |
| 350 | 1 | pfleura2 | if (debug) WRITE(*,*) "CosTheta,SinTheta",CosTheta,SinTheta |
| 351 | 1 | pfleura2 | ! We calculate cos(BAC) and cos(BCA) because they are needed to calculate |
| 352 | 1 | pfleura2 | ! the derivatives for the centre atom (B) |
| 353 | 1 | pfleura2 | DO I=1,3 |
| 354 | 1 | pfleura2 | vCB(I)=X(3+I)-X(6+I) |
| 355 | 1 | pfleura2 | vCA(I)=X(I)-X(6+I) |
| 356 | 1 | pfleura2 | vAB(I)=x(3+I)-x(I) |
| 357 | 1 | pfleura2 | END DO |
| 358 | 1 | pfleura2 | CosBCA=DOT_PRODUCT(vCB,vCA)/sqrt(DOT_PRODUCT(vCB,vCB)*DOT_PRODUCT(vCA,vCA)) |
| 359 | 1 | pfleura2 | CosBAC=-DOT_PRODUCT(vAB,vCA)/sqrt(DOT_PRODUCT(vAB,vAB)*DOT_PRODUCT(vCA,vCA)) |
| 360 | 1 | pfleura2 | if (debug) WRITE(*,*) "CosBAC,CosBCA:",CosBAC,CosBCA |
| 361 | 1 | pfleura2 | ! Sign of the derivatives are -1 for Phi=Pi and 1 for Phi=0 |
| 362 | 1 | pfleura2 | ! ie is cos(Phi). |
| 363 | 1 | pfleura2 | DI(1)=COSPHI/sqrt(UU) |
| 364 | 1 | pfleura2 | DI(2)=DI(1) |
| 365 | 1 | pfleura2 | DI(3)=0.d0 |
| 366 | 1 | pfleura2 | DI(7)=COSPHI/sqrt(VV) |
| 367 | 1 | pfleura2 | DI(8)=DI(7) |
| 368 | 1 | pfleura2 | DI(9)=0.d0 |
| 369 | 1 | pfleura2 | DI(4)=CosBCA*DI(1)+cosBAC*DI(7) |
| 370 | 1 | pfleura2 | DI(5)=DI(4) |
| 371 | 1 | pfleura2 | DI(6)=0.D0 |
| 372 | 1 | pfleura2 | if (debug) WRITE(*,'(A,9(1X,F12.6))') 'DI=',DI(1:9) |
| 373 | 1 | pfleura2 | if (debug) THEN |
| 374 | 1 | pfleura2 | WRITE(*,'(3(1X,F12.6))') cosTheta*CosP,sinP,-cosP*sinTheta |
| 375 | 1 | pfleura2 | WRITE(*,'(3(1X,F12.6))') -cosTheta*sinP,cosP,sinP*sinTheta |
| 376 | 1 | pfleura2 | WRITE(*,'(3(1X,F12.6))') sinTheta,0.,cosTheta |
| 377 | 1 | pfleura2 | END IF |
| 378 | 1 | pfleura2 | ! We now take care of the fact that the three fragment are |
| 379 | 1 | pfleura2 | ! not along the Z-axis |
| 380 | 1 | pfleura2 | B(1,Iat1)=cosTheta*CosP*DI(1)+sinP*DI(2)-cosP*sinTheta*DI(3) |
| 381 | 1 | pfleura2 | B(1,Iat2)=cosTheta*CosP*DI(4)+sinP*DI(5)-cosP*sinTheta*DI(6) |
| 382 | 1 | pfleura2 | B(1,Iat3)=cosTheta*CosP*DI(7)+sinP*DI(8)-cosP*sinTheta*DI(9) |
| 383 | 1 | pfleura2 | B(2,Iat1)=-cosTheta*SinP*DI(1)+cosP*DI(2)+sinP*sinTheta*DI(3) |
| 384 | 1 | pfleura2 | B(2,Iat2)=-cosTheta*SinP*DI(4)+cosP*DI(5)+sinP*sinTheta*DI(6) |
| 385 | 1 | pfleura2 | B(2,Iat3)=-cosTheta*SinP*DI(7)+cosP*DI(8)+sinP*sinTheta*DI(9) |
| 386 | 1 | pfleura2 | B(3,Iat1)=sinTheta*DI(1)+cosTheta*DI(3) |
| 387 | 1 | pfleura2 | B(3,Iat2)=sinTheta*DI(4)+cosTheta*DI(6) |
| 388 | 1 | pfleura2 | B(3,Iat3)=sinTheta*DI(7)+cosTheta*DI(9) |
| 389 | 1 | pfleura2 | END IF |
| 390 | 1 | pfleura2 | |
| 391 | 1 | pfleura2 | IF (Debug) WRITE(*,*) "================ Exiting CONSTRAINTS_BONDANGLE_DER ==========" |
| 392 | 1 | pfleura2 | END SUBROUTINE CONSTRAINTS_BONDANGLE_DER |
| 393 | 1 | pfleura2 | |
| 394 | 1 | pfleura2 | |
| 395 | 1 | pfleura2 | ! .................................................................. |
| 396 | 1 | pfleura2 | SUBROUTINE CONSTRAINTS_TORSION_DER(NAT,IAT1,IAT2,IAT3,IAT4,R0,B) |
| 397 | 1 | pfleura2 | ! ****************************************************************** |
| 398 | 1 | pfleura2 | ! ** |
| 399 | 1 | pfleura2 | ! ** CONSTRAINS THE TORSION OF IAT1-IAT2---IAT3-IAT4 |
| 400 | 1 | pfleura2 | ! ** |
| 401 | 1 | pfleura2 | ! ****************************************************************** |
| 402 | 1 | pfleura2 | Use VarTypes |
| 403 | 1 | pfleura2 | IMPLICIT none |
| 404 | 1 | pfleura2 | INTEGER(KINT),INTENT(IN) :: NAT |
| 405 | 1 | pfleura2 | INTEGER(KINT),INTENT(IN) :: IAT1 |
| 406 | 1 | pfleura2 | INTEGER(KINT),INTENT(IN) :: IAT2 |
| 407 | 1 | pfleura2 | INTEGER(KINT),INTENT(IN) :: IAT3 |
| 408 | 1 | pfleura2 | INTEGER(KINT),INTENT(IN) :: IAT4 |
| 409 | 1 | pfleura2 | REAL(KREAL) ,INTENT(IN) :: R0(3,NAT) |
| 410 | 1 | pfleura2 | REAL(KREAL) ,INTENT(OUT):: B(3,NAT) |
| 411 | 2 | pfleura2 | REAL(KREAL) :: X(12), DI(12) |
| 412 | 1 | pfleura2 | REAL(KREAL) :: P(3),Q(3),T(3),U(3),R(3),W(3) |
| 413 | 2 | pfleura2 | integer(KINT) :: i, j |
| 414 | 1 | pfleura2 | |
| 415 | 1 | pfleura2 | REAL(KREAL) :: TORS, PP,QQ, PQ |
| 416 | 1 | pfleura2 | REAL(KREAL) :: DADX(12),DBDX(12),DCDX(12) |
| 417 | 2 | pfleura2 | REAL(KREAL) :: DDDX(12), DJDX(12), DGDX(12), DPDX(3, 12), DQDX(3, 12) |
| 418 | 2 | pfleura2 | real(KREAL) :: d, coverd, abyb2n, abyb, prefac, v |
| 419 | 1 | pfleura2 | |
| 420 | 1 | pfleura2 | ! ****************************************************************** |
| 421 | 1 | pfleura2 | ! |
| 422 | 1 | pfleura2 | ! --- TRANSFER R0 TO X ARRAY TO MAKE HANDLING AND PASSING EASIER |
| 423 | 1 | pfleura2 | DO I=1,3 |
| 424 | 1 | pfleura2 | X(I)=R0(I,IAT1) |
| 425 | 1 | pfleura2 | X(I+3)=R0(I,IAT2) |
| 426 | 1 | pfleura2 | X(I+6)=R0(I,IAT3) |
| 427 | 1 | pfleura2 | X(I+9)=R0(I,IAT4) |
| 428 | 1 | pfleura2 | ENDDO |
| 429 | 1 | pfleura2 | ! |
| 430 | 1 | pfleura2 | ! --- CALCULATE PHI,D PHI/D X_I, D^2 PHI/D X_I D X_J |
| 431 | 1 | pfleura2 | T(:)=X(1:3) -X(4:6) |
| 432 | 1 | pfleura2 | U(:)=X(7:9) -X(4:6) |
| 433 | 1 | pfleura2 | R(:)=X(10:12)-X(7:9) |
| 434 | 1 | pfleura2 | W(:)=X(4:6) -X(7:9) |
| 435 | 1 | pfleura2 | CALL VPRD(T,U,P) |
| 436 | 1 | pfleura2 | CALL VPRD(W,R,Q) |
| 437 | 1 | pfleura2 | PQ=DOT_PRODUCT(P,Q) |
| 438 | 1 | pfleura2 | PP=DOT_PRODUCT(P,P) |
| 439 | 1 | pfleura2 | QQ=DOT_PRODUCT(Q,Q) |
| 440 | 1 | pfleura2 | ! |
| 441 | 1 | pfleura2 | ABYB=PP*QQ |
| 442 | 1 | pfleura2 | D=ABYB**0.5D0 |
| 443 | 1 | pfleura2 | COVERD=PQ/D |
| 444 | 1 | pfleura2 | ABYB2N=0.5D0/D |
| 445 | 1 | pfleura2 | ! |
| 446 | 1 | pfleura2 | TORS=DACOS(COVERD) |
| 447 | 1 | pfleura2 | WRITE(*,*) "Torsion derivs Phi=", Tors*180./3.1415926,Iat1,Iat2,Iat3,Iat4 |
| 448 | 1 | pfleura2 | ! |
| 449 | 1 | pfleura2 | ! ---------------------------------------------------------------- |
| 450 | 1 | pfleura2 | ! --- CALCULATE FIRST DERIVATIVES |
| 451 | 1 | pfleura2 | ! ---------------------------------------------------------------- |
| 452 | 1 | pfleura2 | ! --- CALCULATE DERIVATIVE OF ARCCOS |
| 453 | 1 | pfleura2 | IF (dabs(DABS(COVERD)-1.d0) < 1.D-9) THEN |
| 454 | 1 | pfleura2 | WRITE(*,*) 'WARNING: DERIVATIVE OF TORSION AT ZERO AND PI IS UNDEFINED!' |
| 455 | 1 | pfleura2 | COVERD=sign(0.999d0,COVERD) |
| 456 | 1 | pfleura2 | TORS=DACOS(COVERD) |
| 457 | 1 | pfleura2 | !WRITE(*,*) "Torsion derivs, Phi=", Tors |
| 458 | 1 | pfleura2 | |
| 459 | 1 | pfleura2 | ! V=0.D0 |
| 460 | 1 | pfleura2 | ! ELSE |
| 461 | 1 | pfleura2 | END IF |
| 462 | 1 | pfleura2 | V=-1.D0/DSQRT(1.D0-(COVERD)**2.D0) |
| 463 | 1 | pfleura2 | ! ENDIF |
| 464 | 1 | pfleura2 | ! --- CALCULATE DPDX |
| 465 | 1 | pfleura2 | ! --- ZERO OUT SPARSE MATRIX |
| 466 | 1 | pfleura2 | DO J=1,3 |
| 467 | 1 | pfleura2 | DO I=1,12 |
| 468 | 1 | pfleura2 | DPDX(J,I)=0.D0 |
| 469 | 1 | pfleura2 | DQDX(J,I)=0.D0 |
| 470 | 1 | pfleura2 | ENDDO |
| 471 | 1 | pfleura2 | ENDDO |
| 472 | 1 | pfleura2 | DPDX(1,2)=X(9)-X(6) |
| 473 | 1 | pfleura2 | DPDX(1,3)=X(5)-X(8) |
| 474 | 1 | pfleura2 | DPDX(1,5)=X(3)-X(9) |
| 475 | 1 | pfleura2 | DPDX(1,6)=X(8)-X(2) |
| 476 | 1 | pfleura2 | DPDX(1,8)=X(6)-X(3) |
| 477 | 1 | pfleura2 | DPDX(1,9)=X(2)-X(5) |
| 478 | 1 | pfleura2 | DPDX(2,1)=X(6)-X(9) |
| 479 | 1 | pfleura2 | DPDX(2,3)=X(7)-X(4) |
| 480 | 1 | pfleura2 | DPDX(2,4)=X(9)-X(3) |
| 481 | 1 | pfleura2 | DPDX(2,6)=X(1)-X(7) |
| 482 | 1 | pfleura2 | DPDX(2,7)=X(3)-X(6) |
| 483 | 1 | pfleura2 | DPDX(2,9)=X(4)-X(1) |
| 484 | 1 | pfleura2 | DPDX(3,1)=X(8)-X(5) |
| 485 | 1 | pfleura2 | DPDX(3,2)=X(4)-X(7) |
| 486 | 1 | pfleura2 | DPDX(3,4)=X(2)-X(8) |
| 487 | 1 | pfleura2 | DPDX(3,5)=X(7)-X(1) |
| 488 | 1 | pfleura2 | DPDX(3,7)=X(5)-X(2) |
| 489 | 1 | pfleura2 | DPDX(3,8)=X(1)-X(4) |
| 490 | 1 | pfleura2 | ! --- CALCULATE DQDX |
| 491 | 1 | pfleura2 | DQDX(1,5)=X(12)-X(9) |
| 492 | 1 | pfleura2 | DQDX(1,6)=X(8)-X(11) |
| 493 | 1 | pfleura2 | DQDX(1,8)=X(6)-X(12) |
| 494 | 1 | pfleura2 | DQDX(1,9)=X(11)-X(5) |
| 495 | 1 | pfleura2 | DQDX(1,11)=X(9)-X(6) |
| 496 | 1 | pfleura2 | DQDX(1,12)=X(5)-X(8) |
| 497 | 1 | pfleura2 | DQDX(2,4)=X(9)-X(12) |
| 498 | 1 | pfleura2 | DQDX(2,6)=X(10)-X(7) |
| 499 | 1 | pfleura2 | DQDX(2,7)=X(12)-X(6) |
| 500 | 1 | pfleura2 | DQDX(2,9)=X(4)-X(10) |
| 501 | 1 | pfleura2 | DQDX(2,10)=X(6)-X(9) |
| 502 | 1 | pfleura2 | DQDX(2,12)=X(7)-X(4) |
| 503 | 1 | pfleura2 | DQDX(3,4)=X(11)-X(8) |
| 504 | 1 | pfleura2 | DQDX(3,5)=X(7)-X(10) |
| 505 | 1 | pfleura2 | DQDX(3,7)=X(5)-X(11) |
| 506 | 1 | pfleura2 | DQDX(3,8)=X(10)-X(4) |
| 507 | 1 | pfleura2 | DQDX(3,10)=X(8)-X(5) |
| 508 | 1 | pfleura2 | DQDX(3,11)=X(4)-X(7) |
| 509 | 1 | pfleura2 | |
| 510 | 1 | pfleura2 | ! WRITE(*,*) 'DP/DX(1) ' |
| 511 | 1 | pfleura2 | ! WRITE(*,'(1X,12(F9.5,1X))') DPDX(1,:) |
| 512 | 1 | pfleura2 | ! WRITE(*,*) 'DP/DX(2) ' |
| 513 | 1 | pfleura2 | ! WRITE(*,'(1X,12(F9.5,1X))') DPDX(2,:) |
| 514 | 1 | pfleura2 | ! WRITE(*,*) 'DP/DX(3) ' |
| 515 | 1 | pfleura2 | ! WRITE(*,'(1X,12(F9.5,1X))') DPDX(3,:) |
| 516 | 1 | pfleura2 | ! WRITE(*,*) 'DQ/DX(1) ' |
| 517 | 1 | pfleura2 | ! WRITE(*,'(1X,12(F9.5,1X))') DQDX(1,:) |
| 518 | 1 | pfleura2 | ! WRITE(*,*) 'DQ/DX(2) ' |
| 519 | 1 | pfleura2 | ! WRITE(*,'(1X,12(F9.5,1X))') DQDX(2,:) |
| 520 | 1 | pfleura2 | ! WRITE(*,*) 'DQ/DX(3) ' |
| 521 | 1 | pfleura2 | ! WRITE(*,'(1X,12(F9.5,1X))') DQDX(3,:) |
| 522 | 1 | pfleura2 | |
| 523 | 1 | pfleura2 | ! --- CALCULATE DADX |
| 524 | 1 | pfleura2 | DO I=1,12 |
| 525 | 1 | pfleura2 | DADX(I)=0.D0 |
| 526 | 1 | pfleura2 | DBDX(I)=0.D0 |
| 527 | 1 | pfleura2 | DCDX(I)=0.D0 |
| 528 | 1 | pfleura2 | DO J=1,3 |
| 529 | 1 | pfleura2 | DADX(I)=DADX(I)+2.D0*P(J)*DPDX(J,I) |
| 530 | 1 | pfleura2 | DBDX(I)=DBDX(I)+2.D0*Q(J)*DQDX(J,I) |
| 531 | 1 | pfleura2 | DCDX(I)=DCDX(I)+DPDX(J,I)*Q(J)+P(J)*DQDX(J,I) |
| 532 | 1 | pfleura2 | ENDDO |
| 533 | 1 | pfleura2 | ENDDO |
| 534 | 1 | pfleura2 | |
| 535 | 1 | pfleura2 | ! --- CALCULATE FIRST DERIVATIVES OF G |
| 536 | 1 | pfleura2 | DO I=1,12 |
| 537 | 1 | pfleura2 | DGDX(I)=DADX(I)*QQ+PP*DBDX(I) |
| 538 | 1 | pfleura2 | ENDDO |
| 539 | 1 | pfleura2 | ! --- CALCULATE DDDX |
| 540 | 1 | pfleura2 | DO I=1,12 |
| 541 | 1 | pfleura2 | DDDX(I)=ABYB2N*DGDX(I) |
| 542 | 1 | pfleura2 | ENDDO |
| 543 | 1 | pfleura2 | ! --- CALCULATE FIRST DERIVATIVES OF J |
| 544 | 1 | pfleura2 | PREFAC=1.D0/ABYB |
| 545 | 1 | pfleura2 | DO I=1,12 |
| 546 | 1 | pfleura2 | DJDX(I)=(DCDX(I)*D-PQ*DDDX(I))*PREFAC |
| 547 | 1 | pfleura2 | ENDDO |
| 548 | 1 | pfleura2 | ! --- CALCULATE FIRST DERIVATIVE |
| 549 | 1 | pfleura2 | DO I=1,12 |
| 550 | 1 | pfleura2 | DI(I)=DJDX(I)*V |
| 551 | 1 | pfleura2 | ENDDO |
| 552 | 1 | pfleura2 | |
| 553 | 1 | pfleura2 | ! WRITE(*,*) 'PFL 1st DER TORSION' |
| 554 | 1 | pfleura2 | ! WRITE(*,'(15(1X,F10.6))') DADX(:) |
| 555 | 1 | pfleura2 | ! WRITE(*,'(15(1X,F10.6))') DBDX(:) |
| 556 | 1 | pfleura2 | ! WRITE(*,'(15(1X,F10.6))') DCDX(:) |
| 557 | 1 | pfleura2 | ! WRITE(*,'(15(1X,F10.6))') DGDX(:) |
| 558 | 1 | pfleura2 | ! WRITE(*,'(15(1X,F10.6))') DDDX(:) |
| 559 | 1 | pfleura2 | ! WRITE(*,'(15(1X,F10.6))') DJDX(:) |
| 560 | 1 | pfleura2 | ! WRITE(*,'(15(1X,F10.6))') DI(:) |
| 561 | 1 | pfleura2 | |
| 562 | 1 | pfleura2 | |
| 563 | 1 | pfleura2 | ! ------------------------------------------------------------- |
| 564 | 1 | pfleura2 | ! --- CALCULATE B |
| 565 | 1 | pfleura2 | ! ------------------------------------------------------------- |
| 566 | 1 | pfleura2 | |
| 567 | 1 | pfleura2 | WRITE(*,*) 'DER TOR 1' |
| 568 | 1 | pfleura2 | WRITE(*,*) DI(1:3) |
| 569 | 1 | pfleura2 | WRITE(*,*) DI(4:6) |
| 570 | 1 | pfleura2 | WRITE(*,*) DI(7:9) |
| 571 | 1 | pfleura2 | WRITE(*,*) DI(10:12) |
| 572 | 1 | pfleura2 | |
| 573 | 1 | pfleura2 | DO I=1,3 |
| 574 | 1 | pfleura2 | B(I,IAT1)=DI(I) |
| 575 | 1 | pfleura2 | B(I,IAT2)=DI(I+3) |
| 576 | 1 | pfleura2 | B(I,IAT3)=DI(I+6) |
| 577 | 1 | pfleura2 | B(I,IAT4)=DI(I+9) |
| 578 | 1 | pfleura2 | END DO |
| 579 | 1 | pfleura2 | END SUBROUTINE CONSTRAINTS_TORSION_DER |
| 580 | 1 | pfleura2 | |
| 581 | 1 | pfleura2 | |
| 582 | 1 | pfleura2 | ! .................................................................. |
| 583 | 1 | pfleura2 | SUBROUTINE CONSTRAINTS_TORSION_DER3(NAT,IAT1,IAT2,IAT3,IAT4,R0,B) |
| 584 | 1 | pfleura2 | ! ****************************************************************** |
| 585 | 1 | pfleura2 | ! ** |
| 586 | 1 | pfleura2 | ! ** CONSTRAINS THE TORSION OF IAT1-IAT2---IAT3-IAT4 |
| 587 | 1 | pfleura2 | ! ** |
| 588 | 1 | pfleura2 | ! ****************************************************************** |
| 589 | 1 | pfleura2 | use VarTypes |
| 590 | 1 | pfleura2 | IMPLICIT none |
| 591 | 1 | pfleura2 | INTEGER(KINT),INTENT(IN) :: NAT |
| 592 | 1 | pfleura2 | INTEGER(KINT),INTENT(IN) :: IAT1 |
| 593 | 1 | pfleura2 | INTEGER(KINT),INTENT(IN) :: IAT2 |
| 594 | 1 | pfleura2 | INTEGER(KINT),INTENT(IN) :: IAT3 |
| 595 | 1 | pfleura2 | INTEGER(KINT),INTENT(IN) :: IAT4 |
| 596 | 1 | pfleura2 | REAL(KREAL) ,INTENT(IN) :: R0(3,NAT) |
| 597 | 1 | pfleura2 | REAL(KREAL) ,INTENT(OUT):: B(3,NAT) |
| 598 | 2 | pfleura2 | REAL(KREAL) :: X(12), DI(12) |
| 599 | 2 | pfleura2 | REAL(KREAL) :: T(3) |
| 600 | 1 | pfleura2 | REAL(KREAL) :: Rij(3), rkj(3), rkl(3),rmj(3),rnk(3) |
| 601 | 2 | pfleura2 | REAL(KREAL) :: Nrkj, Nrmj, Nrnk |
| 602 | 1 | pfleura2 | REAL(KREAL) :: SignPhi |
| 603 | 2 | pfleura2 | integer(KINT) :: i |
| 604 | 1 | pfleura2 | |
| 605 | 2 | pfleura2 | REAL(KREAL) :: TORS |
| 606 | 2 | pfleura2 | real(KREAL) :: coverd |
| 607 | 1 | pfleura2 | |
| 608 | 1 | pfleura2 | LOGICAL :: Debug=.TRUE. |
| 609 | 1 | pfleura2 | |
| 610 | 1 | pfleura2 | ! ****************************************************************** |
| 611 | 1 | pfleura2 | ! |
| 612 | 1 | pfleura2 | if (debug) WRITE(*,*) "============= Entering CONSTRAINTS_TORSION_DER3 ===============" |
| 613 | 1 | pfleura2 | |
| 614 | 1 | pfleura2 | ! --- TRANSFER R0 TO X ARRAY TO MAKE HANDLING AND PASSING EASIER |
| 615 | 1 | pfleura2 | |
| 616 | 1 | pfleura2 | DO I=1,3 |
| 617 | 1 | pfleura2 | X(I)=R0(I,IAT1) |
| 618 | 1 | pfleura2 | X(I+3)=R0(I,IAT2) |
| 619 | 1 | pfleura2 | X(I+6)=R0(I,IAT3) |
| 620 | 1 | pfleura2 | X(I+9)=R0(I,IAT4) |
| 621 | 1 | pfleura2 | ENDDO |
| 622 | 1 | pfleura2 | |
| 623 | 1 | pfleura2 | if (debug) THEN |
| 624 | 1 | pfleura2 | WRITE(*,'(1X,I5,3(1X,F10.6))') IAt1,R0(:,IAT1) |
| 625 | 1 | pfleura2 | WRITE(*,'(1X,I5,3(1X,F10.6))') IAt2,R0(:,IAT2) |
| 626 | 1 | pfleura2 | WRITE(*,'(1X,I5,3(1X,F10.6))') IAt3,R0(:,IAT3) |
| 627 | 1 | pfleura2 | WRITE(*,'(1X,I5,3(1X,F10.6))') IAt4,R0(:,IAT4) |
| 628 | 1 | pfleura2 | END IF |
| 629 | 1 | pfleura2 | ! |
| 630 | 1 | pfleura2 | Rij=X(4:6)-X(1:3) |
| 631 | 1 | pfleura2 | Rkj=X(4:6)-X(7:9) |
| 632 | 1 | pfleura2 | Rkl=X(10:12)-X(7:9) |
| 633 | 1 | pfleura2 | |
| 634 | 1 | pfleura2 | Call VPRD(Rij,Rkj,Rmj) |
| 635 | 1 | pfleura2 | Call Vprd(Rkj,Rkl,Rnk) |
| 636 | 1 | pfleura2 | NRmj=DOT_PRODUCT(Rmj,Rmj) |
| 637 | 1 | pfleura2 | NRnk=DOT_PRODUCT(Rnk,Rnk) |
| 638 | 1 | pfleura2 | NRkj=sqrt(DOT_PRODUCT(Rkj,Rkj)) |
| 639 | 1 | pfleura2 | |
| 640 | 1 | pfleura2 | Coverd=DOT_PRODUCT(Rmj,Rnk)/sqrt(NRmj*NRnk) |
| 641 | 1 | pfleura2 | CALL VPRD(Rmj,Rnk,T) |
| 642 | 1 | pfleura2 | SignPhi=Sign(1.d0,DOT_PRODUCT(Rkj,T)) |
| 643 | 1 | pfleura2 | ! SignPhi=Sign(1.d0,DOT_PRODUCT(Rkj,T)) |
| 644 | 1 | pfleura2 | ! WRITE(*,*) "DBG Tor 2 signphi, dacos(coverd), sign(1.d0,signphi)", & |
| 645 | 1 | pfleura2 | ! signphi, dacos(coverd), sign(1.d0,signphi) |
| 646 | 1 | pfleura2 | ! |
| 647 | 1 | pfleura2 | TORS=-1.d0*DACOS(COVERD)*signPhi |
| 648 | 1 | pfleura2 | |
| 649 | 1 | pfleura2 | if (debug) WRITE(*,*) "Torsion derivs 3, Phi=", Tors*180./3.1415926,Iat1,Iat2,Iat3,Iat4 |
| 650 | 1 | pfleura2 | ! |
| 651 | 1 | pfleura2 | ! ---------------------------------------------------------------- |
| 652 | 1 | pfleura2 | ! --- CALCULATE FIRST DERIVATIVES |
| 653 | 1 | pfleura2 | ! ---------------------------------------------------------------- |
| 654 | 1 | pfleura2 | DI(1:3)=NRkj/NRmj*Rmj |
| 655 | 1 | pfleura2 | DI(10:12)=-NRkj/NRnk*Rnk |
| 656 | 1 | pfleura2 | DI(4:6)=(DOT_PRODUCT(Rij,Rkj)/Nrkj**2-1.d0)*DI(1:3)-(DOT_PRODUCT(Rkl,Rkj)/NRkj**2)*DI(10:12) |
| 657 | 1 | pfleura2 | DI(7:9)=(DOT_PRODUCT(Rkl,Rkj)/Nrkj**2-1.d0)*DI(10:12)-(DOT_PRODUCT(Rij,Rkj)/NRkj**2)*DI(1:3) |
| 658 | 1 | pfleura2 | |
| 659 | 1 | pfleura2 | |
| 660 | 1 | pfleura2 | DI=DI*SignPhi |
| 661 | 1 | pfleura2 | |
| 662 | 1 | pfleura2 | if (debug) THEN |
| 663 | 1 | pfleura2 | WRITE(*,*) 'DER TOR 3' |
| 664 | 1 | pfleura2 | WRITE(*,*) DI(1:3) |
| 665 | 1 | pfleura2 | WRITE(*,*) DI(4:6) |
| 666 | 1 | pfleura2 | WRITE(*,*) DI(7:9) |
| 667 | 1 | pfleura2 | WRITE(*,*) DI(10:12) |
| 668 | 1 | pfleura2 | END IF |
| 669 | 1 | pfleura2 | |
| 670 | 1 | pfleura2 | DO I=1,3 |
| 671 | 1 | pfleura2 | B(I,IAT1)=DI(I) |
| 672 | 1 | pfleura2 | B(I,IAT2)=DI(I+3) |
| 673 | 1 | pfleura2 | B(I,IAT3)=DI(I+6) |
| 674 | 1 | pfleura2 | B(I,IAT4)=DI(I+9) |
| 675 | 1 | pfleura2 | END DO |
| 676 | 1 | pfleura2 | |
| 677 | 1 | pfleura2 | if (debug) WRITE(*,*) "============= CONSTRAINTS_TORSION_DER3 over ===============" |
| 678 | 1 | pfleura2 | |
| 679 | 1 | pfleura2 | END SUBROUTINE CONSTRAINTS_TORSION_DER3 |
| 680 | 1 | pfleura2 | |
| 681 | 1 | pfleura2 | |
| 682 | 1 | pfleura2 | ! .................................................................. |
| 683 | 1 | pfleura2 | SUBROUTINE CONSTRAINTS_TORSION_DER2(NAT,IAT1,IAT2,IAT3,IAT4,R0,DZDC) |
| 684 | 1 | pfleura2 | ! ****************************************************************** |
| 685 | 1 | pfleura2 | ! ** |
| 686 | 1 | pfleura2 | ! ** CONSTRAINS THE TORSION OF IAT1-IAT2---IAT3-IAT4 |
| 687 | 1 | pfleura2 | ! |
| 688 | 1 | pfleura2 | ! corresponding to P - Q - R - S atoms iun the following |
| 689 | 1 | pfleura2 | ! This comes from ADF, and in turns comes from formulas from: "Vibrational States", S.Califano (Wiley, 1976) |
| 690 | 1 | pfleura2 | ! derivatives w.r.t P: (a*b)B/abs(a*b)**2) |
| 691 | 1 | pfleura2 | ! w.r.t. S : (b*c)B/abs(b*c)**2 |
| 692 | 1 | pfleura2 | ! w.r.t. Q : 1/B**2 x ( C*dS + (a-b)*dP ) * b |
| 693 | 1 | pfleura2 | ! where * stands for vector product and capitals denote lengths |
| 694 | 1 | pfleura2 | ! ------------------------------------------------------------- |
| 695 | 1 | pfleura2 | ! a=P-Q |
| 696 | 1 | pfleura2 | ! b=R-Q |
| 697 | 1 | pfleura2 | ! theta=angle(a,b) |
| 698 | 1 | pfleura2 | ! phi (negative of the dihedral angle) |
| 699 | 1 | pfleura2 | ! c=S-R |
| 700 | 1 | pfleura2 | |
| 701 | 1 | pfleura2 | ! ** |
| 702 | 1 | pfleura2 | ! ****************************************************************** |
| 703 | 1 | pfleura2 | use VarTypes |
| 704 | 1 | pfleura2 | IMPLICIT none |
| 705 | 1 | pfleura2 | INTEGER(KINT),INTENT(IN) :: NAT |
| 706 | 1 | pfleura2 | INTEGER(KINT),INTENT(IN) :: IAT1 |
| 707 | 1 | pfleura2 | INTEGER(KINT),INTENT(IN) :: IAT2 |
| 708 | 1 | pfleura2 | INTEGER(KINT),INTENT(IN) :: IAT3 |
| 709 | 1 | pfleura2 | INTEGER(KINT),INTENT(IN) :: IAT4 |
| 710 | 1 | pfleura2 | REAL(KREAL) ,INTENT(IN) :: R0(3,NAT) |
| 711 | 1 | pfleura2 | REAL(KREAL) ,INTENT(OUT):: DZDC(3,NAT) |
| 712 | 1 | pfleura2 | REAL(KREAL) :: A(3),B(3),C(3),Vec(3) |
| 713 | 1 | pfleura2 | REAL(KREAL) :: U(3),V(3) |
| 714 | 1 | pfleura2 | |
| 715 | 1 | pfleura2 | REAL(KREAL) :: norm1,norm2,norm3 |
| 716 | 1 | pfleura2 | real(KREAL) :: s,bleng |
| 717 | 1 | pfleura2 | |
| 718 | 1 | pfleura2 | REAL(KREAL), PARAMETER :: eps=1e-10 |
| 719 | 1 | pfleura2 | |
| 720 | 1 | pfleura2 | LOGICAL :: Debug,Failed,valid |
| 721 | 1 | pfleura2 | EXTERNAL :: Valid |
| 722 | 1 | pfleura2 | |
| 723 | 1 | pfleura2 | ! ****************************************************************** |
| 724 | 1 | pfleura2 | ! |
| 725 | 1 | pfleura2 | debug=valid('TORSION_DER')
|
| 726 | 1 | pfleura2 | if (debug) WRITE(*,*) "============= Entering CONSTRAINTS_TORSION_DER2 ===============" |
| 727 | 1 | pfleura2 | |
| 728 | 1 | pfleura2 | if (debug) THEN |
| 729 | 1 | pfleura2 | WRITE(*,'(1X,I5,3(1X,F10.6))') IAt1,R0(:,IAT1) |
| 730 | 1 | pfleura2 | WRITE(*,'(1X,I5,3(1X,F10.6))') IAt2,R0(:,IAT2) |
| 731 | 1 | pfleura2 | WRITE(*,'(1X,I5,3(1X,F10.6))') IAt3,R0(:,IAT3) |
| 732 | 1 | pfleura2 | WRITE(*,'(1X,I5,3(1X,F10.6))') IAt4,R0(:,IAT4) |
| 733 | 1 | pfleura2 | END IF |
| 734 | 1 | pfleura2 | ! |
| 735 | 1 | pfleura2 | A=R0(:,IAT1)-R0(:,IAT2) |
| 736 | 1 | pfleura2 | B=R0(:,IAT3)-R0(:,IAT2) |
| 737 | 1 | pfleura2 | C=R0(:,IAT4)-R0(:,IAT3) |
| 738 | 1 | pfleura2 | DZDC=0. |
| 739 | 1 | pfleura2 | |
| 740 | 1 | pfleura2 | |
| 741 | 1 | pfleura2 | ! ---------------------------------------------------------------- |
| 742 | 1 | pfleura2 | ! --- We check that PQR and QRS are not aligned. |
| 743 | 1 | pfleura2 | ! If they are, we return 0. as derivatives instead of just crashing. |
| 744 | 1 | pfleura2 | ! ---------------------------------------------------------------- |
| 745 | 2 | pfleura2 | call produit_vect (b(1),b(2),b(3),c(1),c(2),c(3),vec(1),vec(2),vec(3),Norm3) |
| 746 | 1 | pfleura2 | norm1=sqrt(dot_product(b,b)) |
| 747 | 1 | pfleura2 | norm2=sqrt(dot_product(c,c)) |
| 748 | 1 | pfleura2 | Failed=.FALSE. |
| 749 | 1 | pfleura2 | |
| 750 | 1 | pfleura2 | if (Norm3 <= eps) then |
| 751 | 1 | pfleura2 | WRITE(*,*) '*** WARNING: ILL-DEFINED DIHEDRAL ANGLE(S)' |
| 752 | 1 | pfleura2 | write (*,*) 'QRS aligned',iat2,iat3,iat4 |
| 753 | 1 | pfleura2 | Failed=.TRUE. |
| 754 | 1 | pfleura2 | end if |
| 755 | 2 | pfleura2 | call produit_vect (b(1),b(2),b(3),a(1),a(2),a(3),vec(1),vec(2),vec(3),Norm3) |
| 756 | 1 | pfleura2 | if (norm3 <= eps) then |
| 757 | 1 | pfleura2 | WRITE(*,*) '*** WARNING: ILL-DEFINED DIHEDRAL ANGLE(S)' |
| 758 | 1 | pfleura2 | write (*,*) 'PQR aligned',iat1,iat2,iat3 |
| 759 | 1 | pfleura2 | Failed=.TRUE. |
| 760 | 1 | pfleura2 | end if |
| 761 | 1 | pfleura2 | |
| 762 | 1 | pfleura2 | ! ---------------------------------------------------------------- |
| 763 | 1 | pfleura2 | ! --- CALCULATE FIRST DERIVATIVES |
| 764 | 1 | pfleura2 | ! ---------------------------------------------------------------- |
| 765 | 1 | pfleura2 | |
| 766 | 1 | pfleura2 | bleng = sqrt (b(1)**2 + b(2)**2 + b(3)**2) |
| 767 | 2 | pfleura2 | call produit_vect (a(1),a(2),a(3),b(1),b(2),b(3),vec(1),vec(2),vec(3),Norm3) |
| 768 | 1 | pfleura2 | s = bleng / (vec(1)**2 + vec(2)**2 + vec(3)**2) |
| 769 | 1 | pfleura2 | ! dzdc(:,ip,3,ip) = s * vec |
| 770 | 1 | pfleura2 | dzdc(:,iat1) = s * vec |
| 771 | 1 | pfleura2 | |
| 772 | 2 | pfleura2 | call produit_vect (b(1),b(2),b(3),c(1),c(2),c(3),vec(1),vec(2),vec(3),Norm3) |
| 773 | 1 | pfleura2 | s = bleng / (vec(1)**2 + vec(2)**2 + vec(3)**2) |
| 774 | 1 | pfleura2 | ! dzdc(:,is,3,ip) = s * vec |
| 775 | 1 | pfleura2 | dzdc(:,iat4) = s * vec |
| 776 | 1 | pfleura2 | |
| 777 | 1 | pfleura2 | |
| 778 | 2 | pfleura2 | call produit_vect (c(1),c(2),c(3), & |
| 779 | 2 | pfleura2 | dzdc(1,iat4), dzdc(2,iat4), dzdc(3,iat4), & |
| 780 | 1 | pfleura2 | u(1),u(2),u(3),Norm3) |
| 781 | 1 | pfleura2 | vec = a - b |
| 782 | 2 | pfleura2 | call produit_vect (vec(1),vec(2),vec(3), & |
| 783 | 2 | pfleura2 | dzdc(1,iat1), dzdc(2,iat1), dzdc(3,iat1), & |
| 784 | 1 | pfleura2 | v(1),v(2),v(3),Norm3) |
| 785 | 1 | pfleura2 | vec = u + v |
| 786 | 2 | pfleura2 | call produit_vect (vec(1),vec(2),vec(3), & |
| 787 | 2 | pfleura2 | b(1), b(2), b(3), u(1),u(2),u(3),Norm3) |
| 788 | 1 | pfleura2 | |
| 789 | 1 | pfleura2 | ! dzdc(:,iq,3,ip) = u / bleng**2 |
| 790 | 1 | pfleura2 | ! dzdc(:,ir,3,ip) = - (dzdc(:,ip,3,ip) + dzdc(:,iq,3,ip) + dzdc(:,is,3,ip)) |
| 791 | 1 | pfleura2 | dzdc(:,iat2) = u / bleng**2 |
| 792 | 1 | pfleura2 | dzdc(:,iat3) = - (dzdc(:,iat1) + dzdc(:,iat2) + dzdc(:,iat4)) |
| 793 | 1 | pfleura2 | |
| 794 | 1 | pfleura2 | if (debug) THEN |
| 795 | 1 | pfleura2 | WRITE(*,*) 'DER TOR 2' |
| 796 | 1 | pfleura2 | WRITE(*,*) DZDC(:,IAT1) |
| 797 | 1 | pfleura2 | WRITE(*,*) DZDC(:,IAT2) |
| 798 | 1 | pfleura2 | WRITE(*,*) DZDC(:,IAT3) |
| 799 | 1 | pfleura2 | WRITE(*,*) DZDC(:,IAT4) |
| 800 | 1 | pfleura2 | END IF |
| 801 | 1 | pfleura2 | |
| 802 | 1 | pfleura2 | if (Failed) DZDC=0. |
| 803 | 1 | pfleura2 | |
| 804 | 1 | pfleura2 | if (debug) WRITE(*,*) "============= CONSTRAINTS_TORSION_DER2 over ===============" |
| 805 | 1 | pfleura2 | |
| 806 | 1 | pfleura2 | END SUBROUTINE CONSTRAINTS_TORSION_DER2 |
| 807 | 1 | pfleura2 | |
| 808 | 1 | pfleura2 | ! Not yet implemented |
| 809 | 1 | pfleura2 | |
| 810 | 1 | pfleura2 | |
| 811 | 1 | pfleura2 | ! ! .................................................................. |
| 812 | 1 | pfleura2 | ! SUBROUTINE CONSTRAINTS_COGSEP_DER(NAT,GROUP1,GROUP2,R0,RMass,B) |
| 813 | 1 | pfleura2 | ! ! ****************************************************************** |
| 814 | 1 | pfleura2 | ! ! ** SET UP CONSTRAINT IN COORDINATE SPACE ** |
| 815 | 1 | pfleura2 | ! ! ** CONSTRAINT IS THE DISTANCE BETWEEN THE CENTER OF GRAVITIES ** |
| 816 | 1 | pfleura2 | ! ! ** OF TWO NAMED GROUPS ** |
| 817 | 1 | pfleura2 | ! ! ** ** |
| 818 | 1 | pfleura2 | ! ! ** THE CONSTRAINT IS EXPRESSED AS A+B*R+0.5*R*C*R=0 ** |
| 819 | 1 | pfleura2 | ! ! ** ** |
| 820 | 1 | pfleura2 | ! ! ****************************************************************** |
| 821 | 1 | pfleura2 | ! use Geometry_module |
| 822 | 1 | pfleura2 | |
| 823 | 1 | pfleura2 | ! Use VarTypes |
| 824 | 1 | pfleura2 | ! IMPLICIT NONE |
| 825 | 1 | pfleura2 | ! INTEGER(KINT) ,INTENT(IN) :: NAT |
| 826 | 1 | pfleura2 | ! CHARACTER(*),INTENT(IN) :: GROUP1 ! NAME OF FIRST GROUP |
| 827 | 1 | pfleura2 | ! CHARACTER(*),INTENT(IN) :: GROUP2 ! NAME OF SECOND GROUP |
| 828 | 1 | pfleura2 | ! REAL(KREAL) ,INTENT(OUT):: B(3,NAT) |
| 829 | 1 | pfleura2 | ! REAL(KREAL) ,INTENT(IN) :: R0(3,NAT) |
| 830 | 1 | pfleura2 | ! REAL(KREAL) :: RMASS(NAT),A |
| 831 | 1 | pfleura2 | ! LOGICAL(4) :: TMEMBER1(NAT) |
| 832 | 1 | pfleura2 | ! LOGICAL(4) :: TMEMBER2(NAT) |
| 833 | 1 | pfleura2 | ! REAL(KREAL) :: SUMMASS1,SUMMASS2 |
| 834 | 1 | pfleura2 | ! REAL(KREAL) :: COG1(3) ! COG OF FIRST GROUP |
| 835 | 1 | pfleura2 | ! REAL(KREAL) :: COG2(3) ! COG OF SECOND GROUP |
| 836 | 1 | pfleura2 | ! REAL(KREAL) :: X(3) ! COG1-COG2 |
| 837 | 1 | pfleura2 | ! REAL(KREAL) :: COGSEP |
| 838 | 1 | pfleura2 | ! REAL(KREAL) :: DADX(3) |
| 839 | 1 | pfleura2 | ! INTEGER(KINT) :: I,J,IAT,IAT1,IAT2 |
| 840 | 1 | pfleura2 | ! ! ****************************************************************** |
| 841 | 1 | pfleura2 | |
| 842 | 1 | pfleura2 | ! CALL GROUPLIST_MEMBERS(GROUP1,TMEMBER1) |
| 843 | 1 | pfleura2 | ! CALL GROUPLIST_MEMBERS(GROUP2,TMEMBER2) |
| 844 | 1 | pfleura2 | ! ! |
| 845 | 1 | pfleura2 | ! ! ================================================================== |
| 846 | 1 | pfleura2 | ! ! == CALCULATE CENTERS OF GRAVITY == |
| 847 | 1 | pfleura2 | ! ! ================================================================== |
| 848 | 1 | pfleura2 | ! SUMMASS1=0.D0 |
| 849 | 1 | pfleura2 | ! SUMMASS2=0.D0 |
| 850 | 1 | pfleura2 | ! COG1(:)=0.D0 |
| 851 | 1 | pfleura2 | ! COG2(:)=0.D0 |
| 852 | 1 | pfleura2 | ! DO IAT=1,NAT |
| 853 | 1 | pfleura2 | ! IF(TMEMBER1(IAT)) THEN |
| 854 | 1 | pfleura2 | ! SUMMASS1=SUMMASS1+RMASS(IAT) |
| 855 | 1 | pfleura2 | ! COG1(:)=COG1(:)+RMASS(IAT)*R0(:,IAT) |
| 856 | 1 | pfleura2 | ! ENDIF |
| 857 | 1 | pfleura2 | ! IF(TMEMBER2(IAT)) THEN |
| 858 | 1 | pfleura2 | ! SUMMASS2=SUMMASS2+RMASS(IAT) |
| 859 | 1 | pfleura2 | ! COG2(:)=COG2(:)+RMASS(IAT)*R0(:,IAT) |
| 860 | 1 | pfleura2 | ! ENDIF |
| 861 | 1 | pfleura2 | ! ENDDO |
| 862 | 1 | pfleura2 | ! COG1(:)=COG1(:)/SUMMASS1 |
| 863 | 1 | pfleura2 | ! COG2(:)=COG2(:)/SUMMASS2 |
| 864 | 1 | pfleura2 | ! ! |
| 865 | 1 | pfleura2 | ! ! ============================================================= |
| 866 | 1 | pfleura2 | ! ! == SEPARATION BETWEEN THE CENTERS OF GRAVITY == |
| 867 | 1 | pfleura2 | ! ! ============================================================= |
| 868 | 1 | pfleura2 | ! X(:)=COG1(:)-COG2(:) |
| 869 | 1 | pfleura2 | ! ! |
| 870 | 1 | pfleura2 | ! ! ============================================================= |
| 871 | 1 | pfleura2 | ! ! == CALCULATE A(X) AND ITS DERIVATIVES == |
| 872 | 1 | pfleura2 | ! ! ============================================================= |
| 873 | 1 | pfleura2 | ! A=SQRT(DOT_PRODUCT(X(:),X(:))) |
| 874 | 1 | pfleura2 | ! DADX(:)=X(:)/A |
| 875 | 1 | pfleura2 | |
| 876 | 1 | pfleura2 | ! DO IAT1=1,NAT |
| 877 | 1 | pfleura2 | ! IF(TMEMBER1(IAT1)) THEN |
| 878 | 1 | pfleura2 | ! B(:,IAT1)=B(:,IAT1)+DADX(:)*RMASS(IAT1)/SUMMASS1 |
| 879 | 1 | pfleura2 | ! END IF |
| 880 | 1 | pfleura2 | ! IF(TMEMBER2(IAT1)) THEN |
| 881 | 1 | pfleura2 | ! B(:,IAT1)=B(:,IAT1)-DADX(:)*RMASS(IAT1)/SUMMASS2 |
| 882 | 1 | pfleura2 | ! END IF |
| 883 | 1 | pfleura2 | ! END DO |
| 884 | 1 | pfleura2 | |
| 885 | 1 | pfleura2 | ! END SUBROUTINE CONSTRAINTS_COGSEP_DER |
| 886 | 1 | pfleura2 | |
| 887 | 1 | pfleura2 | |
| 888 | 1 | pfleura2 | ! ! .................................................................. |
| 889 | 1 | pfleura2 | ! SUBROUTINE CONSTRAINTS_COGANG_DER(NAT,GROUP1,GROUP2,GROUP3,R0,RMass,B) |
| 890 | 1 | pfleura2 | ! ! ****************************************************************** |
| 891 | 1 | pfleura2 | ! ! ** SET UP CONSTRAINT IN COORDINATE SPACE ** |
| 892 | 1 | pfleura2 | ! ! ** CONSTRAINT IS THE ANGLE BETWEEN THE CENTER OF GRAVITIES ** |
| 893 | 1 | pfleura2 | ! ! ** OF THREE NAMED GROUPS ** |
| 894 | 1 | pfleura2 | ! ! ** ** |
| 895 | 1 | pfleura2 | ! ! ** THE CONSTRAINT IS EXPRESSED AS A+B*R+0.5*R*C*R=0 ** |
| 896 | 1 | pfleura2 | ! ! This makes heavy use of BONDANGLEDERIVS |
| 897 | 1 | pfleura2 | ! ! ** ** |
| 898 | 1 | pfleura2 | ! ! ****************************************************************** |
| 899 | 1 | pfleura2 | ! IMPLICIT NONE |
| 900 | 1 | pfleura2 | ! INTEGER(KINT) ,INTENT(IN) :: NAT |
| 901 | 1 | pfleura2 | ! CHARACTER(*),INTENT(IN) :: GROUP1 ! NAME OF FIRST GROUP |
| 902 | 1 | pfleura2 | ! CHARACTER(*),INTENT(IN) :: GROUP2 ! NAME OF SECOND GROUP |
| 903 | 1 | pfleura2 | ! CHARACTER(*),INTENT(IN) :: GROUP3 ! NAME OF THIRD GROUP |
| 904 | 1 | pfleura2 | ! REAL(KREAL) ,INTENT(OUT):: B(3,NAT) |
| 905 | 1 | pfleura2 | ! REAL(KREAL) ,INTENT(IN) :: R0(3,NAT) |
| 906 | 1 | pfleura2 | ! REAL(KREAL) :: RMASS(NAT) |
| 907 | 1 | pfleura2 | ! LOGICAL(4) :: TMEMBER1(NAT) |
| 908 | 1 | pfleura2 | ! LOGICAL(4) :: TMEMBER2(NAT) |
| 909 | 1 | pfleura2 | ! LOGICAL(4) :: TMEMBER3(NAT) |
| 910 | 1 | pfleura2 | ! REAL(KREAL) :: SUMMASS1,SUMMASS2, SUMMASS3 |
| 911 | 1 | pfleura2 | ! REAL(KREAL) :: COG1(3) ! COG OF FIRST GROUP |
| 912 | 1 | pfleura2 | ! REAL(KREAL) :: COG2(3) ! COG OF SECOND GROUP |
| 913 | 1 | pfleura2 | ! REAL(KREAL) :: COG3(3) ! COG OF THIRD GROUP |
| 914 | 1 | pfleura2 | ! REAL(KREAL) :: DCOG1(3,NAT), DCOG2(3,NAT), DCOG3(3,NAT) |
| 915 | 1 | pfleura2 | ! REAL(KREAL) :: vecU(3), vecV(3) |
| 916 | 1 | pfleura2 | ! REAL(KREAL) :: UU, VV, UV |
| 917 | 1 | pfleura2 | ! INTEGER(KINT) :: I,J,IAT,IAT1,IAT2,JAT |
| 918 | 1 | pfleura2 | ! REAL(KREAL) :: Pi |
| 919 | 1 | pfleura2 | ! ! From BONDANGLEDERIVS |
| 920 | 1 | pfleura2 | ! REAL(KREAL) :: D ! 1/SQRT(A*B) |
| 921 | 1 | pfleura2 | ! REAL(KREAL) :: DUUDX(3,NAT) |
| 922 | 1 | pfleura2 | ! REAL(KREAL) :: DVVDX(3,NAT) |
| 923 | 1 | pfleura2 | ! REAL(KREAL) :: DUVDX(3,NAT) |
| 924 | 1 | pfleura2 | ! REAL(KREAL) :: DDDX(3,NAT) |
| 925 | 1 | pfleura2 | ! REAL(KREAL) :: DJDX(3,NAT) |
| 926 | 1 | pfleura2 | ! REAL(KREAL) :: DVDX(3,NAT) |
| 927 | 1 | pfleura2 | ! REAL(KREAL) :: DGDX(3,NAT) ! D(A*B)/DX |
| 928 | 1 | pfleura2 | ! REAL(KREAL) :: AB,AB2N,V,PREFAC |
| 929 | 1 | pfleura2 | ! REAL(KREAL) :: PHI,COSPHI,SINPHI |
| 930 | 1 | pfleura2 | ! REAL(KREAL) :: DIVDX,AI |
| 931 | 1 | pfleura2 | |
| 932 | 1 | pfleura2 | |
| 933 | 1 | pfleura2 | ! ! ****************************************************************** |
| 934 | 1 | pfleura2 | ! CALL GROUPLIST_MEMBERS(GROUP1,TMEMBER1) |
| 935 | 1 | pfleura2 | ! CALL GROUPLIST_MEMBERS(GROUP2,TMEMBER2) |
| 936 | 1 | pfleura2 | ! CALL GROUPLIST_MEMBERS(GROUP3,TMEMBER3) |
| 937 | 1 | pfleura2 | ! ! |
| 938 | 1 | pfleura2 | ! ! ================================================================== |
| 939 | 1 | pfleura2 | ! ! == CALCULATE CENTERS OF GRAVITY == |
| 940 | 1 | pfleura2 | ! ! ================================================================== |
| 941 | 1 | pfleura2 | ! SUMMASS1=0.D0 |
| 942 | 1 | pfleura2 | ! SUMMASS2=0.D0 |
| 943 | 1 | pfleura2 | ! SUMMASS3=0.D0 |
| 944 | 1 | pfleura2 | ! COG1(:)=0.D0 |
| 945 | 1 | pfleura2 | ! COG2(:)=0.D0 |
| 946 | 1 | pfleura2 | ! COG3(:)=0.D0 |
| 947 | 1 | pfleura2 | ! DO IAT=1,NAT |
| 948 | 1 | pfleura2 | ! IF(TMEMBER1(IAT)) THEN |
| 949 | 1 | pfleura2 | ! SUMMASS1=SUMMASS1+RMASS(IAT) |
| 950 | 1 | pfleura2 | ! COG1(:)=COG1(:)+RMASS(IAT)*R0(:,IAT) |
| 951 | 1 | pfleura2 | ! ENDIF |
| 952 | 1 | pfleura2 | ! IF(TMEMBER2(IAT)) THEN |
| 953 | 1 | pfleura2 | ! SUMMASS2=SUMMASS2+RMASS(IAT) |
| 954 | 1 | pfleura2 | ! COG2(:)=COG2(:)+RMASS(IAT)*R0(:,IAT) |
| 955 | 1 | pfleura2 | ! ENDIF |
| 956 | 1 | pfleura2 | ! IF(TMEMBER3(IAT)) THEN |
| 957 | 1 | pfleura2 | ! SUMMASS3=SUMMASS3+RMASS(IAT) |
| 958 | 1 | pfleura2 | ! COG3(:)=COG3(:)+RMASS(IAT)*R0(:,IAT) |
| 959 | 1 | pfleura2 | ! ENDIF |
| 960 | 1 | pfleura2 | |
| 961 | 1 | pfleura2 | ! ENDDO |
| 962 | 1 | pfleura2 | ! COG1(:)=COG1(:)/SUMMASS1 |
| 963 | 1 | pfleura2 | ! COG2(:)=COG2(:)/SUMMASS2 |
| 964 | 1 | pfleura2 | ! COG3(:)=COG3(:)/SUMMASS3 |
| 965 | 1 | pfleura2 | ! ! |
| 966 | 1 | pfleura2 | ! ! |
| 967 | 1 | pfleura2 | ! vecU(:)=COG1(:)-COG2(:) |
| 968 | 1 | pfleura2 | ! vecV(:)=COG3(:)-COG2(:) |
| 969 | 1 | pfleura2 | |
| 970 | 1 | pfleura2 | ! UV=DOT_PRODUCT(vecU,vecV) |
| 971 | 1 | pfleura2 | ! UU=DOT_PRODUCT(vecU,vecU) |
| 972 | 1 | pfleura2 | ! VV=DOT_PRODUCT(vecV,vecV) |
| 973 | 1 | pfleura2 | ! ! We now calculate the first derivatives of the COG vs the atomic |
| 974 | 1 | pfleura2 | ! ! Coords... |
| 975 | 1 | pfleura2 | ! DCOG1=0. |
| 976 | 1 | pfleura2 | ! DCOG2=0. |
| 977 | 1 | pfleura2 | ! DCOG3=0. |
| 978 | 1 | pfleura2 | ! DO IAT=1,NAT |
| 979 | 1 | pfleura2 | ! IF (TMEMBER1(IAT)) DCOG1(:,IAT)=RMASS(IAT)/SUMMASS1 |
| 980 | 1 | pfleura2 | ! IF (TMEMBER2(IAT)) DCOG2(:,IAT)=RMASS(IAT)/SUMMASS2 |
| 981 | 1 | pfleura2 | ! IF (TMEMBER3(IAT)) DCOG3(:,IAT)=RMASS(IAT)/SUMMASS3 |
| 982 | 1 | pfleura2 | ! END DO |
| 983 | 1 | pfleura2 | ! ! We now calculate the first derivatives of UU, VV, UV |
| 984 | 1 | pfleura2 | ! DUUDX=0. |
| 985 | 1 | pfleura2 | ! DVVDX=0. |
| 986 | 1 | pfleura2 | ! DUVDX=0. |
| 987 | 1 | pfleura2 | ! DO IAT=1,NAT |
| 988 | 1 | pfleura2 | ! DUUDX(:,IAT)=2.D0*(COG1(:)-COG2(:))*(DCOG1(:,IAT)-DCOG2(:,IAT)) |
| 989 | 1 | pfleura2 | ! DVVDX(:,IAT)=2.D0*(COG3(:)-COG2(:))*(DCOG3(:,IAT)-DCOG2(:,IAT)) |
| 990 | 1 | pfleura2 | ! DUVDX(:,IAT)=(COG3(:)-COG2(:))*(DCOG1(:,IAT)-DCOG2(:,IAT)) + & |
| 991 | 1 | pfleura2 | ! (DCOG3(:,IAT)-DCOG2(:,IAT))*(COG1(:)-COG2(:)) |
| 992 | 1 | pfleura2 | ! END DO |
| 993 | 1 | pfleura2 | |
| 994 | 1 | pfleura2 | ! ! WRITE(*,*) 'PFL DER COGANGLE' |
| 995 | 1 | pfleura2 | ! ! WRITE(*,'(15(1X,F10.6))') DUUDX(:,:) |
| 996 | 1 | pfleura2 | ! ! WRITE(*,'(15(1X,F10.6))') DVVDX(:,:) |
| 997 | 1 | pfleura2 | ! ! WRITE(*,'(15(1X,F10.6))') DUVDX(:,:) |
| 998 | 1 | pfleura2 | |
| 999 | 1 | pfleura2 | |
| 1000 | 1 | pfleura2 | ! ! We now go for the hard part: calculate Phi, dPhi/dx, d2Phi/dxidxj |
| 1001 | 1 | pfleura2 | ! Pi=DACOS(-1.D0) |
| 1002 | 1 | pfleura2 | ! AB=UU*VV |
| 1003 | 1 | pfleura2 | ! D=SQRT(AB) |
| 1004 | 1 | pfleura2 | ! COSPHI=UV/D !=COS(PHI) |
| 1005 | 1 | pfleura2 | ! PHI=DACOS(COSPHI) |
| 1006 | 1 | pfleura2 | ! ! WRITE(*,*) 'COGANGLE Phi=',Phi,Phi*180/Pi |
| 1007 | 1 | pfleura2 | ! ! --- CALCULATE DERIVATIVE OF ARCCOS |
| 1008 | 1 | pfleura2 | ! SINPHI=DSQRT(1.D0-COSPHI**2) |
| 1009 | 1 | pfleura2 | ! V=-1.D0/SINPHI !=-SIN(PHI)=D(ACOS(PHI))/D(COSPHI) |
| 1010 | 1 | pfleura2 | ! ! --- CALCULATE FIRST DERIVATIVES OF G=A*B |
| 1011 | 1 | pfleura2 | ! DGDX(:,:)=DUUDX(:,:)*VV+DVVDX(:,:)*UU |
| 1012 | 1 | pfleura2 | ! ! --- CALCULATE DDDX |
| 1013 | 1 | pfleura2 | ! AB2N=0.5D0/D |
| 1014 | 1 | pfleura2 | ! DDDX(:,:)=AB2N*DGDX(:,:) |
| 1015 | 1 | pfleura2 | ! ! --- CALCULATE FIRST DERIVATIVES OF J = COS(PHI) |
| 1016 | 1 | pfleura2 | ! PREFAC=1.D0/AB |
| 1017 | 1 | pfleura2 | ! DJDX(:,:)=(DUVDX(:,:)*D-UV*DDDX(:,:))*PREFAC |
| 1018 | 1 | pfleura2 | ! ! --- CALCULATE FIRST DERIVATIVE |
| 1019 | 1 | pfleura2 | ! B(:,:)=DJDX(:,:)*V |
| 1020 | 1 | pfleura2 | |
| 1021 | 1 | pfleura2 | ! END SUBROUTINE CONSTRAINTS_COGANG_DER |
| 1022 | 1 | pfleura2 | |
| 1023 | 1 | pfleura2 | ! ! .................................................................. |
| 1024 | 1 | pfleura2 | ! SUBROUTINE CONSTRAINTS_COGTORSION_DER(NAT,GROUP1,GROUP2, GROUP3,GROUP4, R0,RMAss,B) |
| 1025 | 1 | pfleura2 | ! ! ****************************************************************** |
| 1026 | 1 | pfleura2 | ! ! ** SET UP CONSTRAINT IN COORDINATE SPACE ** |
| 1027 | 1 | pfleura2 | ! ! ** CONSTRAINT IS THE ANGLE BETWEEN THE CENTER OF GRAVITIES ** |
| 1028 | 1 | pfleura2 | ! ! ** OF THREE NAMED GROUPS ** |
| 1029 | 1 | pfleura2 | ! ! ** ** |
| 1030 | 1 | pfleura2 | ! ! ** THE CONSTRAINT IS EXPRESSED AS A+B*R+0.5*R*C*R=0 ** |
| 1031 | 1 | pfleura2 | ! ! This makes heavy use of BONDANGLEDERIVS |
| 1032 | 1 | pfleura2 | ! ! ** ** |
| 1033 | 1 | pfleura2 | ! ! ****************************************************************** |
| 1034 | 1 | pfleura2 | ! IMPLICIT NONE |
| 1035 | 1 | pfleura2 | ! INTEGER(KINT) ,INTENT(IN) :: NAT |
| 1036 | 1 | pfleura2 | ! CHARACTER(*),INTENT(IN) :: GROUP1 ! NAME OF FIRST GROUP |
| 1037 | 1 | pfleura2 | ! CHARACTER(*),INTENT(IN) :: GROUP2 ! NAME OF SECOND GROUP |
| 1038 | 1 | pfleura2 | ! CHARACTER(*),INTENT(IN) :: GROUP3 ! NAME OF THIRD GROUP |
| 1039 | 1 | pfleura2 | ! CHARACTER(*),INTENT(IN) :: GROUP4 ! NAME OF FOURTH GROUP |
| 1040 | 1 | pfleura2 | ! REAL(KREAL) ,INTENT(OUT):: B(3,NAT) |
| 1041 | 1 | pfleura2 | ! REAL(KREAL) ,INTENT(IN) :: R0(3,NAT) |
| 1042 | 1 | pfleura2 | ! REAL(KREAL) :: RMASS(NAT) |
| 1043 | 1 | pfleura2 | ! LOGICAL(4) :: TMEMBER1(NAT) |
| 1044 | 1 | pfleura2 | ! LOGICAL(4) :: TMEMBER2(NAT) |
| 1045 | 1 | pfleura2 | ! LOGICAL(4) :: TMEMBER3(NAT) |
| 1046 | 1 | pfleura2 | ! LOGICAL(4) :: TMEMBER4(NAT) |
| 1047 | 1 | pfleura2 | ! REAL(KREAL) :: SUMMASS1,SUMMASS2, SUMMASS3, SUMMASS4 |
| 1048 | 1 | pfleura2 | ! REAL(KREAL) :: COG1(3) ! COG OF FIRST GROUP |
| 1049 | 1 | pfleura2 | ! REAL(KREAL) :: COG2(3) ! COG OF SECOND GROUP |
| 1050 | 1 | pfleura2 | ! REAL(KREAL) :: COG3(3) ! COG OF THIRD GROUP |
| 1051 | 1 | pfleura2 | ! REAL(KREAL) :: COG4(3) ! COG OF FOURTH GROUP |
| 1052 | 1 | pfleura2 | ! ! Even thought D COG(i)/DXj =0 (ie COG_x depends only on x-coordinates |
| 1053 | 1 | pfleura2 | ! ! of the atoms, not on y or z), we store a 3,3*NAT matrix to make |
| 1054 | 1 | pfleura2 | ! ! handling easier below |
| 1055 | 1 | pfleura2 | ! REAL(KREAL) :: DCOG1(3,3,NAT), DCOG2(3,3,NAT), & |
| 1056 | 1 | pfleura2 | ! DCOG3(3,3,NAT), DCOG4(3,3,NAT) |
| 1057 | 1 | pfleura2 | ! REAL(KREAL) :: T(3), U(3), R(3), W(3), P(3), Q(3) |
| 1058 | 1 | pfleura2 | ! REAL(KREAL) :: PP, QQ, PQ |
| 1059 | 1 | pfleura2 | ! INTEGER(KINT) :: I,J,IAT,IAT1,IAT2,JAT |
| 1060 | 1 | pfleura2 | ! REAL(KREAL) :: Pi, Phi |
| 1061 | 1 | pfleura2 | ! ! From BONDANGLEDERIVS |
| 1062 | 1 | pfleura2 | ! REAL(KREAL) :: D ! SQRT(PP*QQ) |
| 1063 | 1 | pfleura2 | ! REAL(KREAL) :: DPDX(3,3,NAT) |
| 1064 | 1 | pfleura2 | ! REAL(KREAL) :: DQDX(3,3,NAT) |
| 1065 | 1 | pfleura2 | ! REAL(KREAL) :: DPPDX(3,NAT) |
| 1066 | 1 | pfleura2 | ! REAL(KREAL) :: DQQDX(3,NAT) |
| 1067 | 1 | pfleura2 | ! REAL(KREAL) :: DPQDX(3,NAT) |
| 1068 | 1 | pfleura2 | ! REAL(KREAL) :: DDDX(3,NAT) |
| 1069 | 1 | pfleura2 | ! REAL(KREAL) :: DJDX(3,NAT) ! D(C/D)/DX*D2 |
| 1070 | 1 | pfleura2 | ! REAL(KREAL) :: DVDX(3,NAT) |
| 1071 | 1 | pfleura2 | ! REAL(KREAL) :: DGDX(3,NAT) ! D(A*B)/DX |
| 1072 | 1 | pfleura2 | ! REAL(KREAL) :: AB,AB2N,V,PREFAC,ABYB,ABYB2N |
| 1073 | 1 | pfleura2 | ! REAL(KREAL) :: COSPHI,SINPHI |
| 1074 | 1 | pfleura2 | |
| 1075 | 1 | pfleura2 | |
| 1076 | 1 | pfleura2 | ! ! ****************************************************************** |
| 1077 | 1 | pfleura2 | |
| 1078 | 1 | pfleura2 | ! ! WRITE(*,*) 'ENTERING SET_COGTORSION' |
| 1079 | 1 | pfleura2 | ! ! WRITE(*,*) 'G1:',TRIM(GROUP1),' G2:',TRIM(GROUP2),' G3:',TRIM(GROUP3),' G4:',TRIM(GROUP4) |
| 1080 | 1 | pfleura2 | |
| 1081 | 1 | pfleura2 | ! ! ================================================================== |
| 1082 | 1 | pfleura2 | ! ! == DETERMINE GROUPS AND ATOM-MASSES |
| 1083 | 1 | pfleura2 | ! ! ================================================================== |
| 1084 | 1 | pfleura2 | |
| 1085 | 1 | pfleura2 | ! CALL GROUPLIST_MEMBERS(GROUP1,TMEMBER1) |
| 1086 | 1 | pfleura2 | ! CALL GROUPLIST_MEMBERS(GROUP2,TMEMBER2) |
| 1087 | 1 | pfleura2 | ! CALL GROUPLIST_MEMBERS(GROUP3,TMEMBER3) |
| 1088 | 1 | pfleura2 | ! CALL GROUPLIST_MEMBERS(GROUP4,TMEMBER4) |
| 1089 | 1 | pfleura2 | |
| 1090 | 1 | pfleura2 | ! ! |
| 1091 | 1 | pfleura2 | ! ! ================================================================== |
| 1092 | 1 | pfleura2 | ! ! == CALCULATE CENTER OF GRAVITY FOR GROUPS |
| 1093 | 1 | pfleura2 | ! ! ================================================================== |
| 1094 | 1 | pfleura2 | ! SUMMASS1=0.D0 |
| 1095 | 1 | pfleura2 | ! SUMMASS2=0.D0 |
| 1096 | 1 | pfleura2 | ! SUMMASS3=0.D0 |
| 1097 | 1 | pfleura2 | ! SUMMASS4=0.D0 |
| 1098 | 1 | pfleura2 | |
| 1099 | 1 | pfleura2 | ! COG1=0.D0 |
| 1100 | 1 | pfleura2 | ! COG2=0.D0 |
| 1101 | 1 | pfleura2 | ! COG3=0.D0 |
| 1102 | 1 | pfleura2 | ! COG4=0.D0 |
| 1103 | 1 | pfleura2 | |
| 1104 | 1 | pfleura2 | ! DO IAT=1,NAT |
| 1105 | 1 | pfleura2 | ! ! One atom can belong to many groups as we are looking at |
| 1106 | 1 | pfleura2 | ! ! center of gravity of the groups |
| 1107 | 1 | pfleura2 | ! IF (TMEMBER1(IAT)) THEN |
| 1108 | 1 | pfleura2 | ! SUMMASS1=SUMMASS1+RMASS(IAT) |
| 1109 | 1 | pfleura2 | ! COG1(:)=COG1(:)+RMASS(IAT)*R0(:,IAT) |
| 1110 | 1 | pfleura2 | ! END IF |
| 1111 | 1 | pfleura2 | ! IF (TMEMBER2(IAT)) THEN |
| 1112 | 1 | pfleura2 | ! SUMMASS2=SUMMASS2+RMASS(IAT) |
| 1113 | 1 | pfleura2 | ! COG2(:)=COG2(:)+RMASS(IAT)*R0(:,IAT) |
| 1114 | 1 | pfleura2 | ! END IF |
| 1115 | 1 | pfleura2 | ! IF (TMEMBER3(IAT)) THEN |
| 1116 | 1 | pfleura2 | ! SUMMASS3=SUMMASS3+RMASS(IAT) |
| 1117 | 1 | pfleura2 | ! COG3(:)=COG3(:)+RMASS(IAT)*R0(:,IAT) |
| 1118 | 1 | pfleura2 | ! END IF |
| 1119 | 1 | pfleura2 | ! IF (TMEMBER4(IAT)) THEN |
| 1120 | 1 | pfleura2 | ! SUMMASS4=SUMMASS4+RMASS(IAT) |
| 1121 | 1 | pfleura2 | ! COG4(:)=COG4(:)+RMASS(IAT)*R0(:,IAT) |
| 1122 | 1 | pfleura2 | ! END IF |
| 1123 | 1 | pfleura2 | ! ENDDO |
| 1124 | 1 | pfleura2 | |
| 1125 | 1 | pfleura2 | ! COG1(:)=COG1(:)/SUMMASS1 |
| 1126 | 1 | pfleura2 | ! COG2(:)=COG2(:)/SUMMASS2 |
| 1127 | 1 | pfleura2 | ! COG3(:)=COG3(:)/SUMMASS3 |
| 1128 | 1 | pfleura2 | ! COG4(:)=COG4(:)/SUMMASS4 |
| 1129 | 1 | pfleura2 | ! T(:)=COG1(:)-COG2(:) |
| 1130 | 1 | pfleura2 | ! U(:)=COG3(:)-COG2(:) |
| 1131 | 1 | pfleura2 | ! R(:)=COG4(:)-COG3(:) |
| 1132 | 1 | pfleura2 | ! W(:)=COG2(:)-COG3(:) |
| 1133 | 1 | pfleura2 | |
| 1134 | 1 | pfleura2 | ! CALL VPRD(T,U,P) ! P=CROSS-PRODUCT(T,U) |
| 1135 | 1 | pfleura2 | ! CALL VPRD(W,R,Q) |
| 1136 | 1 | pfleura2 | ! PQ=DOT_PRODUCT(P,Q) |
| 1137 | 1 | pfleura2 | ! PP=DOT_PRODUCT(P,P) |
| 1138 | 1 | pfleura2 | ! QQ=DOT_PRODUCT(Q,Q) |
| 1139 | 1 | pfleura2 | ! ABYB=PP*QQ |
| 1140 | 1 | pfleura2 | ! D=SQRT(ABYB) |
| 1141 | 1 | pfleura2 | |
| 1142 | 1 | pfleura2 | ! ABYB2N=0.5D0/D |
| 1143 | 1 | pfleura2 | ! COSPHI=PQ/D |
| 1144 | 1 | pfleura2 | ! Phi=DACOS(COSPHI) |
| 1145 | 1 | pfleura2 | ! Pi=DACOS(-1.0D0) |
| 1146 | 1 | pfleura2 | ! SINPHI=DSQRT(1.D0-(COSPHI)**2.D0) |
| 1147 | 1 | pfleura2 | |
| 1148 | 1 | pfleura2 | ! ! --- CALCULATE DERIVATIVE OF ARCCOS |
| 1149 | 1 | pfleura2 | ! IF (dabs(DABS(COSPHI)-1.d0) < 1.D-9) THEN |
| 1150 | 1 | pfleura2 | ! WRITE(*,*) 'WARNING: DERIVATIVE OF TORSION AT ZERO AND PI IS |
| 1151 | 1 | pfleura2 | ! &UNDEFINED!' |
| 1152 | 1 | pfleura2 | ! V=0.D0 |
| 1153 | 1 | pfleura2 | ! ELSE |
| 1154 | 1 | pfleura2 | ! V=-1.D0/SINPHI |
| 1155 | 1 | pfleura2 | ! ENDIF |
| 1156 | 1 | pfleura2 | |
| 1157 | 1 | pfleura2 | ! ! WRITE(*,*) 'Phi et al',Phi,Phi*180./Pi,cosphi,sinphi,V |
| 1158 | 1 | pfleura2 | |
| 1159 | 1 | pfleura2 | ! ! We now calculate the first derivatives of the COG vs the atomic |
| 1160 | 1 | pfleura2 | ! ! Coords... |
| 1161 | 1 | pfleura2 | ! DCOG1=0. |
| 1162 | 1 | pfleura2 | ! DCOG2=0. |
| 1163 | 1 | pfleura2 | ! DCOG3=0. |
| 1164 | 1 | pfleura2 | ! DCOG4=0. |
| 1165 | 1 | pfleura2 | ! DO IAT=1,NAT |
| 1166 | 1 | pfleura2 | ! IF (TMEMBER1(IAT)) THEN |
| 1167 | 1 | pfleura2 | ! DO J=1,3 |
| 1168 | 1 | pfleura2 | ! DCOG1(J,J,IAT)=RMASS(IAT)/SUMMASS1 |
| 1169 | 1 | pfleura2 | ! END DO |
| 1170 | 1 | pfleura2 | ! END IF |
| 1171 | 1 | pfleura2 | ! IF (TMEMBER2(IAT)) THEN |
| 1172 | 1 | pfleura2 | ! DO J=1,3 |
| 1173 | 1 | pfleura2 | ! DCOG2(J,J,IAT)=RMASS(IAT)/SUMMASS2 |
| 1174 | 1 | pfleura2 | ! END DO |
| 1175 | 1 | pfleura2 | ! END IF |
| 1176 | 1 | pfleura2 | ! IF (TMEMBER3(IAT)) THEN |
| 1177 | 1 | pfleura2 | ! DO J=1,3 |
| 1178 | 1 | pfleura2 | ! DCOG3(J,J,IAT)=RMASS(IAT)/SUMMASS3 |
| 1179 | 1 | pfleura2 | ! END DO |
| 1180 | 1 | pfleura2 | ! END IF |
| 1181 | 1 | pfleura2 | ! IF (TMEMBER4(IAT)) THEN |
| 1182 | 1 | pfleura2 | ! DO J=1,3 |
| 1183 | 1 | pfleura2 | ! DCOG4(J,J,IAT)=RMASS(IAT)/SUMMASS4 |
| 1184 | 1 | pfleura2 | ! END DO |
| 1185 | 1 | pfleura2 | ! END IF |
| 1186 | 1 | pfleura2 | ! END DO |
| 1187 | 1 | pfleura2 | |
| 1188 | 1 | pfleura2 | ! ! We now calculate the first derivatives of P, Q |
| 1189 | 1 | pfleura2 | ! DPDX=0. |
| 1190 | 1 | pfleura2 | ! DQDX=0. |
| 1191 | 1 | pfleura2 | ! DO I=1,NAT |
| 1192 | 1 | pfleura2 | ! DO J=1,3 |
| 1193 | 1 | pfleura2 | ! DPDX(1,J,I)=(DCOG1(2,J,I)-DCOG2(2,J,I))*(COG3(3)-COG2(3)) & |
| 1194 | 1 | pfleura2 | ! & +(COG1(2)-COG2(2))*(DCOG3(3,J,I)-DCOG2(3,J,I)) & |
| 1195 | 1 | pfleura2 | ! & -(DCOG1(3,J,I)-DCOG2(3,J,I))*(COG3(2)-COG2(2)) & |
| 1196 | 1 | pfleura2 | ! & -(COG1(3)-COG2(3))*(DCOG3(2,J,I)-DCOG2(2,J,I)) |
| 1197 | 1 | pfleura2 | ! DPDX(2,J,I)=(DCOG1(3,J,I)-DCOG2(3,J,I))*(COG3(1)-COG2(1)) & |
| 1198 | 1 | pfleura2 | ! & +(COG1(3)-COG2(3))*(DCOG3(1,J,I)-DCOG2(1,J,I)) & |
| 1199 | 1 | pfleura2 | ! & -(DCOG1(1,J,I)-DCOG2(1,J,I))*(COG3(3)-COG2(3)) & |
| 1200 | 1 | pfleura2 | ! & -( COG1(1)-COG2(1))*(DCOG3(3,J,I)-DCOG2(3,J,I)) |
| 1201 | 1 | pfleura2 | ! DPDX(3,J,I)=(DCOG1(1,J,I)-DCOG2(1,J,I))*(COG3(2)-COG2(2)) & |
| 1202 | 1 | pfleura2 | ! & +(COG1(1)-COG2(1))*(DCOG3(2,J,I)-DCOG2(2,J,I)) & |
| 1203 | 1 | pfleura2 | ! & -(DCOG1(2,J,I)-DCOG2(2,J,I))*(COG3(1)-COG2(1)) & |
| 1204 | 1 | pfleura2 | ! & -(COG1(2)-COG2(2))*(DCOG3(1,J,I)-DCOG2(1,J,I)) |
| 1205 | 1 | pfleura2 | ! DQDX(1,J,I)=(DCOG2(2,J,I)-DCOG3(2,J,I))*(COG4(3)-COG3(3)) & |
| 1206 | 1 | pfleura2 | ! & +(COG2(2)-COG3(2))*(DCOG4(3,J,I)-DCOG3(3,J,I)) & |
| 1207 | 1 | pfleura2 | ! & -(DCOG2(3,J,I)-DCOG3(3,J,I))*(COG4(2)-COG3(2)) & |
| 1208 | 1 | pfleura2 | ! & -(COG2(3)-COG3(3))*(DCOG4(2,J,I)-DCOG3(2,J,I)) |
| 1209 | 1 | pfleura2 | ! DQDX(2,J,I)=(DCOG2(3,J,I)-DCOG3(3,J,I))*(COG4(1)-COG3(1)) & |
| 1210 | 1 | pfleura2 | ! & +(COG2(3)-COG3(3))*(DCOG4(1,J,I)-DCOG3(1,J,I)) & |
| 1211 | 1 | pfleura2 | ! & -(DCOG2(1,J,I)-DCOG3(1,J,I))*(COG4(3)-COG3(3)) & |
| 1212 | 1 | pfleura2 | ! & -( COG2(1)-COG3(1))*(DCOG4(3,J,I)-DCOG3(3,J,I)) |
| 1213 | 1 | pfleura2 | ! DQDX(3,J,I)=(DCOG2(1,J,I)-DCOG3(1,J,I))*(COG4(2)-COG3(2)) & |
| 1214 | 1 | pfleura2 | ! & +(COG2(1)-COG3(1))*(DCOG4(2,J,I)-DCOG3(2,J,I)) & |
| 1215 | 1 | pfleura2 | ! & -(DCOG2(2,J,I)-DCOG3(2,J,I))*(COG4(1)-COG3(1)) & |
| 1216 | 1 | pfleura2 | ! & -(COG2(2)-COG3(2))*(DCOG4(1,J,I)-DCOG3(1,J,I)) |
| 1217 | 1 | pfleura2 | |
| 1218 | 1 | pfleura2 | ! END DO |
| 1219 | 1 | pfleura2 | ! END DO |
| 1220 | 1 | pfleura2 | |
| 1221 | 1 | pfleura2 | |
| 1222 | 1 | pfleura2 | ! ! WRITE(*,*) 'DP/DX(1) ' |
| 1223 | 1 | pfleura2 | ! ! WRITE(*,'(1X,12(F9.5,1X))') DPDX(1,1:3,5:8) |
| 1224 | 1 | pfleura2 | ! ! WRITE(*,*) 'DP/DX(2) ' |
| 1225 | 1 | pfleura2 | ! ! WRITE(*,'(1X,12(F9.5,1X))') DPDX(2,1:3,5:8) |
| 1226 | 1 | pfleura2 | ! ! WRITE(*,*) 'DP/DX(3) ' |
| 1227 | 1 | pfleura2 | ! ! WRITE(*,'(1X,12(F9.5,1X))') DPDX(3,1:3,5:8) |
| 1228 | 1 | pfleura2 | ! ! WRITE(*,*) 'DQ/DX(1) ' |
| 1229 | 1 | pfleura2 | ! ! WRITE(*,'(1X,12(F9.5,1X))') DQDX(1,1:3,5:8) |
| 1230 | 1 | pfleura2 | ! ! WRITE(*,*) 'DQ/DX(2) ' |
| 1231 | 1 | pfleura2 | ! ! WRITE(*,'(1X,12(F9.5,1X))') DQDX(2,1:3,5:8) |
| 1232 | 1 | pfleura2 | ! ! WRITE(*,*) 'DQ/DX(3) ' |
| 1233 | 1 | pfleura2 | ! ! WRITE(*,'(1X,12(F9.5,1X))') DQDX(3,1:3,5:8) |
| 1234 | 1 | pfleura2 | |
| 1235 | 1 | pfleura2 | ! ! We now calculate the first derivatives of PP, QQ and PQ and DD/DX*2D |
| 1236 | 1 | pfleura2 | |
| 1237 | 1 | pfleura2 | ! DPPDX=0. |
| 1238 | 1 | pfleura2 | ! DQQDX=0. |
| 1239 | 1 | pfleura2 | ! DPQDX=0. |
| 1240 | 1 | pfleura2 | ! PREFAC=1.d0/ABYB |
| 1241 | 1 | pfleura2 | ! DO IAT=1,NAT |
| 1242 | 1 | pfleura2 | ! DO J=1,3 |
| 1243 | 1 | pfleura2 | ! DPPDX(J,IAT)=2.D0*(P(1)*DPDX(1,J,IAT)+P(2)*DPDX(2,J,IAT)+ |
| 1244 | 1 | pfleura2 | ! & P(3)*DPDX(3,J,IAT)) |
| 1245 | 1 | pfleura2 | ! DQQDX(J,IAT)=2.D0*(Q(1)*DQDX(1,J,IAT)+Q(2)*DQDX(2,J,IAT)+ |
| 1246 | 1 | pfleura2 | ! & Q(3)*DQDX(3,J,IAT)) |
| 1247 | 1 | pfleura2 | ! DPQDX(J,IAT)=P(1)*DQDX(1,J,IAT)+DPDX(1,J,IAT)*Q(1) |
| 1248 | 1 | pfleura2 | ! & +P(2)*DQDX(2,J,IAT)+DPDX(2,J,IAT)*Q(2) |
| 1249 | 1 | pfleura2 | ! & +P(3)*DQDX(3,J,IAT)+DPDX(3,J,IAT)*Q(3) |
| 1250 | 1 | pfleura2 | ! DGDX(J,IAT)=DPPDX(J,IAT)*QQ+PP*DQQDX(J,IAT) |
| 1251 | 1 | pfleura2 | ! DDDX(J,IAT)=DGDX(J,IAT)*ABYB2N |
| 1252 | 1 | pfleura2 | ! DJDX(J,IAT)=(DPQDX(J,IAT)*D-PQ*DDDX(J,IAT))*PREFAC |
| 1253 | 1 | pfleura2 | ! B(J,IAT)=DJDX(J,IAT)*V |
| 1254 | 1 | pfleura2 | ! END DO |
| 1255 | 1 | pfleura2 | ! END DO |
| 1256 | 1 | pfleura2 | |
| 1257 | 1 | pfleura2 | ! END SUBROUTINE CONSTRAINTS_COGTORSION_DER |
| 1258 | 1 | pfleura2 | |
| 1259 | 1 | pfleura2 | |
| 1260 | 1 | pfleura2 | ! ! .................................................................. |
| 1261 | 1 | pfleura2 | ! SUBROUTINE CONSTRAINTS_COGDIFF_DER(NAT,GROUP1,GROUP2, |
| 1262 | 1 | pfleura2 | ! & GROUP3,R0,RMAss,B) |
| 1263 | 1 | pfleura2 | ! ! ****************************************************************** |
| 1264 | 1 | pfleura2 | ! ! ** SET UP CONSTRAINT IN COORDINATE SPACE ** |
| 1265 | 1 | pfleura2 | ! ! ** CONSTRAINT IS THE DIFFERENCE BETWEEN THE DISTANCES BETWEEN ** |
| 1266 | 1 | pfleura2 | ! ! ** THE CENTER OF GRAVITIES OF THREE NAMED GROUPS ** |
| 1267 | 1 | pfleura2 | ! ! ** ** |
| 1268 | 1 | pfleura2 | ! ! ** THE CONSTRAINT IS EXPRESSED AS A+B*R+0.5*R*C*R=0 ** |
| 1269 | 1 | pfleura2 | ! ! ** ** |
| 1270 | 1 | pfleura2 | ! ! ****************************************************************** |
| 1271 | 1 | pfleura2 | ! IMPLICIT NONE |
| 1272 | 1 | pfleura2 | ! INTEGER(KINT) ,INTENT(IN) :: NAT |
| 1273 | 1 | pfleura2 | ! CHARACTER(*),INTENT(IN) :: GROUP1 ! NAME OF FIRST GROUP |
| 1274 | 1 | pfleura2 | ! CHARACTER(*),INTENT(IN) :: GROUP2 ! NAME OF SECOND GROUP |
| 1275 | 1 | pfleura2 | ! CHARACTER(*),INTENT(IN) :: GROUP3 ! NAME OF THIRD GROUP |
| 1276 | 1 | pfleura2 | ! REAL(KREAL) ,INTENT(OUT):: B(3,NAT) |
| 1277 | 1 | pfleura2 | ! REAL(KREAL) ,INTENT(IN) :: R0(3,NAT) |
| 1278 | 1 | pfleura2 | ! REAL(KREAL) ,INTENT(IN) :: RMASS(NAT) |
| 1279 | 1 | pfleura2 | ! LOGICAL(4) :: TMEMBER1(NAT) |
| 1280 | 1 | pfleura2 | ! LOGICAL(4) :: TMEMBER2(NAT) |
| 1281 | 1 | pfleura2 | ! LOGICAL(4) :: TMEMBER3(NAT) |
| 1282 | 1 | pfleura2 | ! REAL(KREAL) :: SUMMASS1,SUMMASS2, SUMMASS3 |
| 1283 | 1 | pfleura2 | ! REAL(KREAL) :: COG1(3) ! COG OF FIRST GROUP |
| 1284 | 1 | pfleura2 | ! REAL(KREAL) :: COG2(3) ! COG OF SECOND GROUP |
| 1285 | 1 | pfleura2 | ! REAL(KREAL) :: COG3(3) ! COG OF THIRD GROUP |
| 1286 | 1 | pfleura2 | ! REAL(KREAL) :: DCOG1(3,NAT), DCOG2(3,NAT), DCOG3(3,NAT) |
| 1287 | 1 | pfleura2 | ! REAL(KREAL) :: vecU(3), vecV(3) |
| 1288 | 1 | pfleura2 | ! REAL(KREAL) :: UU, VV, UV |
| 1289 | 1 | pfleura2 | ! INTEGER(KINT) :: I,J,IAT,IAT1,IAT2,JAT |
| 1290 | 1 | pfleura2 | ! REAL(KREAL) :: Pi |
| 1291 | 1 | pfleura2 | ! ! From BONDANGLEDERIVS |
| 1292 | 1 | pfleura2 | ! REAL(KREAL) :: D1,D2 |
| 1293 | 1 | pfleura2 | ! REAL(KREAL) :: DUUDX(3,NAT) |
| 1294 | 1 | pfleura2 | ! REAL(KREAL) :: DVVDX(3,NAT) |
| 1295 | 1 | pfleura2 | ! REAL(KREAL) :: DUVDX(3,NAT) |
| 1296 | 1 | pfleura2 | ! REAL(KREAL) :: DDDX(3,NAT) |
| 1297 | 1 | pfleura2 | ! REAL(KREAL) :: DJDX(3,NAT) |
| 1298 | 1 | pfleura2 | ! REAL(KREAL) :: DVDX(3,NAT) |
| 1299 | 1 | pfleura2 | ! REAL(KREAL) :: DGDX(3,NAT) ! D(A*B)/DX |
| 1300 | 1 | pfleura2 | ! REAL(KREAL) :: DIDJ(3,NAT,3,NAT), DI(3,NAT) |
| 1301 | 1 | pfleura2 | ! REAL(KREAL) :: AB,AB2N,V,PREFAC |
| 1302 | 1 | pfleura2 | ! REAL(KREAL) :: PHI,COSPHI,SINPHI |
| 1303 | 1 | pfleura2 | ! REAL(KREAL) :: DIVDX,AI |
| 1304 | 1 | pfleura2 | |
| 1305 | 1 | pfleura2 | |
| 1306 | 1 | pfleura2 | ! ! ****************************************************************** |
| 1307 | 1 | pfleura2 | |
| 1308 | 1 | pfleura2 | ! CALL GROUPLIST_MEMBERS(GROUP1,TMEMBER1) |
| 1309 | 1 | pfleura2 | ! CALL GROUPLIST_MEMBERS(GROUP2,TMEMBER2) |
| 1310 | 1 | pfleura2 | ! CALL GROUPLIST_MEMBERS(GROUP3,TMEMBER3) |
| 1311 | 1 | pfleura2 | ! ! |
| 1312 | 1 | pfleura2 | ! ! ================================================================== |
| 1313 | 1 | pfleura2 | ! ! == CALCULATE CENTERS OF GRAVITY == |
| 1314 | 1 | pfleura2 | ! ! ================================================================== |
| 1315 | 1 | pfleura2 | ! SUMMASS1=0.D0 |
| 1316 | 1 | pfleura2 | ! SUMMASS2=0.D0 |
| 1317 | 1 | pfleura2 | ! SUMMASS3=0.D0 |
| 1318 | 1 | pfleura2 | ! COG1(:)=0.D0 |
| 1319 | 1 | pfleura2 | ! COG2(:)=0.D0 |
| 1320 | 1 | pfleura2 | ! COG3(:)=0.D0 |
| 1321 | 1 | pfleura2 | ! DO IAT=1,NAT |
| 1322 | 1 | pfleura2 | ! IF(TMEMBER1(IAT)) THEN |
| 1323 | 1 | pfleura2 | ! SUMMASS1=SUMMASS1+RMASS(IAT) |
| 1324 | 1 | pfleura2 | ! COG1(:)=COG1(:)+RMASS(IAT)*R0(:,IAT) |
| 1325 | 1 | pfleura2 | ! ENDIF |
| 1326 | 1 | pfleura2 | ! IF(TMEMBER2(IAT)) THEN |
| 1327 | 1 | pfleura2 | ! SUMMASS2=SUMMASS2+RMASS(IAT) |
| 1328 | 1 | pfleura2 | ! COG2(:)=COG2(:)+RMASS(IAT)*R0(:,IAT) |
| 1329 | 1 | pfleura2 | ! ENDIF |
| 1330 | 1 | pfleura2 | ! IF(TMEMBER3(IAT)) THEN |
| 1331 | 1 | pfleura2 | ! SUMMASS3=SUMMASS3+RMASS(IAT) |
| 1332 | 1 | pfleura2 | ! COG3(:)=COG3(:)+RMASS(IAT)*R0(:,IAT) |
| 1333 | 1 | pfleura2 | ! ENDIF |
| 1334 | 1 | pfleura2 | |
| 1335 | 1 | pfleura2 | ! ENDDO |
| 1336 | 1 | pfleura2 | ! COG1(:)=COG1(:)/SUMMASS1 |
| 1337 | 1 | pfleura2 | ! COG2(:)=COG2(:)/SUMMASS2 |
| 1338 | 1 | pfleura2 | ! COG3(:)=COG3(:)/SUMMASS3 |
| 1339 | 1 | pfleura2 | ! ! |
| 1340 | 1 | pfleura2 | ! ! |
| 1341 | 1 | pfleura2 | ! vecU(:)=COG1(:)-COG2(:) |
| 1342 | 1 | pfleura2 | ! vecV(:)=COG3(:)-COG2(:) |
| 1343 | 1 | pfleura2 | |
| 1344 | 1 | pfleura2 | ! UU=DOT_PRODUCT(vecU,vecU) |
| 1345 | 1 | pfleura2 | ! VV=DOT_PRODUCT(vecV,vecV) |
| 1346 | 1 | pfleura2 | ! ! We now calculate the first derivatives of the COG vs the atomic |
| 1347 | 1 | pfleura2 | ! ! Coords... |
| 1348 | 1 | pfleura2 | ! DCOG1=0. |
| 1349 | 1 | pfleura2 | ! DCOG2=0. |
| 1350 | 1 | pfleura2 | ! DCOG3=0. |
| 1351 | 1 | pfleura2 | ! DO IAT=1,NAT |
| 1352 | 1 | pfleura2 | ! IF (TMEMBER1(IAT)) DCOG1(:,IAT)=RMASS(IAT)/SUMMASS1 |
| 1353 | 1 | pfleura2 | ! IF (TMEMBER2(IAT)) DCOG2(:,IAT)=RMASS(IAT)/SUMMASS2 |
| 1354 | 1 | pfleura2 | ! IF (TMEMBER3(IAT)) DCOG3(:,IAT)=RMASS(IAT)/SUMMASS3 |
| 1355 | 1 | pfleura2 | ! END DO |
| 1356 | 1 | pfleura2 | ! ! We now calculate the first derivatives of UU, VV |
| 1357 | 1 | pfleura2 | ! DUUDX=0. |
| 1358 | 1 | pfleura2 | ! DVVDX=0. |
| 1359 | 1 | pfleura2 | ! DO IAT=1,NAT |
| 1360 | 1 | pfleura2 | ! DUUDX(:,IAT)=2.D0*(COG1(:)-COG2(:))*(DCOG1(:,IAT)-DCOG2(:,IAT)) |
| 1361 | 1 | pfleura2 | ! DVVDX(:,IAT)=2.D0*(COG3(:)-COG2(:))*(DCOG3(:,IAT)-DCOG2(:,IAT)) |
| 1362 | 1 | pfleura2 | ! END DO |
| 1363 | 1 | pfleura2 | ! ! WRITE(*,*) 'PFL DER COGDIFF' |
| 1364 | 1 | pfleura2 | ! ! WRITE(*,'(15(1X,F10.6))') DUUDX(:,:) |
| 1365 | 1 | pfleura2 | ! ! WRITE(*,'(15(1X,F10.6))') DVVDX(:,:) |
| 1366 | 1 | pfleura2 | |
| 1367 | 1 | pfleura2 | ! ! We now use the fact that Sigma=sqrt(UU) - sqrt(VV) to calculate the |
| 1368 | 1 | pfleura2 | ! ! first derivatives of Sigma along R |
| 1369 | 1 | pfleura2 | |
| 1370 | 1 | pfleura2 | ! ! Calculate the first derivatives and second derivatives. |
| 1371 | 1 | pfleura2 | ! D1=dsqrt(UU) |
| 1372 | 1 | pfleura2 | ! D2=dsqrt(VV) |
| 1373 | 1 | pfleura2 | ! B(:,:)=0.5d0*( DUUDX(:,:)/D1 - DVVDX(:,:)/D2 ) |
| 1374 | 1 | pfleura2 | |
| 1375 | 1 | pfleura2 | ! END SUBROUTINE CONSTRAINTS_COGDIFF_DER |