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!---------------------------------------------------------------------- |
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! Copyright 2003-2014 Ecole Normale Supérieure de Lyon, |
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! Centre National de la Recherche Scientifique, |
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! Université Claude Bernard Lyon 1. All rights reserved. |
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! |
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! This work is registered with the Agency for the Protection of Programs |
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! as IDDN.FR.001.100009.000.S.P.2014.000.30625 |
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! |
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! Authors: P. Fleurat-Lessard, P. Dayal |
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! Contact: optnpath@gmail.com |
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! |
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! This file is part of "Opt'n Path". |
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! |
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! "Opt'n Path" is free software: you can redistribute it and/or modify |
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! it under the terms of the GNU Affero General Public License as |
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! published by the Free Software Foundation, either version 3 of the License, |
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! or (at your option) any later version. |
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! |
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! "Opt'n Path" is distributed in the hope that it will be useful, |
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! but WITHOUT ANY WARRANTY; without even the implied warranty of |
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! |
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! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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! GNU Affero General Public License for more details. |
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! |
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! You should have received a copy of the GNU Affero General Public License |
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! along with "Opt'n Path". If not, see <http://www.gnu.org/licenses/>. |
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! |
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! Contact The Office of Technology Licensing, valorisation@ens-lyon.fr, |
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! for commercial licensing opportunities. |
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!---------------------------------------------------------------------- |
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|
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SUBROUTINE VPRD(X,Y,Z) |
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! ****************************************************************** |
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! ** CROSS PRODUCT (VECTOR PRODUCT OF TWO VECTORS) ** |
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! ****************************************************************** |
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Use VarTypes |
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IMPLICIT NONE |
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REAL(KREAL),INTENT(IN) :: X(3) |
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REAL(KREAL),INTENT(IN) :: Y(3) |
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REAL(KREAL),INTENT(OUT):: Z(3) |
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! ****************************************************************** |
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Z(1)=X(2)*Y(3)-X(3)*Y(2) |
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Z(2)=X(3)*Y(1)-X(1)*Y(3) |
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Z(3)=X(1)*Y(2)-X(2)*Y(1) |
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RETURN |
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END |
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|
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! .................................................................. |
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SUBROUTINE CONSTRAINTS_BONDLENGTH_DER(NAT,IAT1,IAT2,R0,B) |
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! ****************************************************************** |
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! ** ** |
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! ** BOND-LENGTH CONSTRAINT : SET UP COORDINATES ** |
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! ** ** |
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! ****************************************************************** |
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Use VarTypes |
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IMPLICIT NONE |
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INTEGER(KINT),INTENT(IN) :: NAT |
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INTEGER(KINT),INTENT(IN) :: IAT1 |
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INTEGER(KINT),INTENT(IN) :: IAT2 |
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REAL(KREAL) ,INTENT(IN) :: R0(3,NAT) |
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REAL(KREAL) ,INTENT(OUT):: B(3,NAT) |
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|
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INTEGER(KINT) :: I |
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REAL(KREAL) :: DIS, DI |
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real(KREAL) :: dr(3) |
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! ****************************************************************** |
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DR(:)=R0(:,IAT2)-R0(:,IAT1) |
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! |
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! ================================================================== |
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! == CALCULATE VALUE AND FIRST TWO DERIVATIVES OF D=|R_2-R_2| == |
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! ================================================================== |
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DIS=DSQRT(DOT_PRODUCT(DR,DR)) |
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DO I=1,3 |
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DI=DR(I)/DIS |
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B(I,IAT2)=DI |
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B(I,IAT1)=-DI |
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ENDDO |
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RETURN |
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END SUBROUTINE CONSTRAINTS_BONDLENGTH_DER |
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|
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SUBROUTINE CONSTRAINTS_GLC_DER(NAT,VEC,B) |
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! ****************************************************************** |
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! ** CONSTRAINTS_SETGLC ** |
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! ** SET GENERAL LINEAR CONSTRAINT (GLC) CONST+VEC*R=0 ** |
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! ** ** |
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! ** APPROXIMATES CONSTRAINT FUNCTION (WITHOUT VALUE) ** |
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! ** BY AN QUADRATIC POLYNOM IN A+B*R+0.5*R*C*R ** |
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! ** THE CONSTRAINT IS THE POLYNOMIAL MINUS THE VALUE FROM THE ** |
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! ** REFERENCE STRUCTURE ** |
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! ****************************************************************** |
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Use VarTypes |
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IMPLICIT NONE |
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INTEGER(KINT),INTENT(IN) :: NAT |
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REAL(KREAL) ,INTENT(IN) :: VEC(3,NAT) |
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REAL(KREAL) ,INTENT(OUT):: B(3,NAT) |
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INTEGER(KINT) :: IAT,I |
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! ****************************************************************** |
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DO IAT=1,NAT |
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DO I=1,3 |
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B(I,IAT)=VEC(I,IAT) |
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ENDDO |
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ENDDO |
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RETURN |
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END SUBROUTINE CONSTRAINTS_GLC_DER |
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|
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|
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SUBROUTINE CONSTRAINTS_SUBSTITUTION_DER(NAT,IAT1,IAT2,IAT3,R0,B) |
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! ****************************************************************** |
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! ** CONSTRAINTS_SETsubstitution ** |
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! ** APPROXIMATES CONSTRAINT FUNCTION (WITHOUT VALUE) ** |
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! ** BY AN QUADRATIC POLYNOMial IN A+B*R+0.5*R*C*R ** |
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! ** THE CONSTRAINT IS THE POLYNOMIAL MINUS THE VALUE FROM THE ** |
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! ** REFERENCE STRUCTURE ** |
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! ** CONSTRAINS THE difference OF THE BOND DISTANCES BETWEEN ** |
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! ** R1-R2 AND R2-R3 ** |
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! ****************************************************************** |
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Use Vartypes |
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implicit none |
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INTEGER(KINT),INTENT(IN) :: NAT |
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INTEGER(KINT),INTENT(IN) :: IAT1 |
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INTEGER(KINT),INTENT(IN) :: IAT2 |
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INTEGER(KINT),INTENT(IN) :: IAT3 |
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REAL(KREAL) ,INTENT(OUT):: B(3,NAT) |
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REAL(KREAL) ,INTENT(IN) :: R0(3,NAT) |
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REAL(KREAL) :: X(9) |
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real(KREAL) :: phi |
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REAL(KREAL) :: X1X2,Y1Y2,Z1Z2,X2X3,Y2Y3,Z2Z3,D12,D22, & |
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D1,D2,D13,D23 |
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integer(KINT) :: i |
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! ****************************************************************** |
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! |
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! --- TRANSFER R0 TO X ARRAY TO MAKE HANDLING AND PASSING EASIER |
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DO I=1,3 |
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X(I) =R0(I,IAT1) |
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X(I+3)=R0(I,IAT2) |
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X(I+6)=R0(I,IAT3) |
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ENDDO |
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! |
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! --- FOR THE FOLLOWING, THE CONSTRAINT ITSELF WILL BE CALLED PHI |
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! --- CALCULATE PHI,D PHI/D X_I, D^2 PHI/D X_I D X_J |
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! |
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X1X2=X(1)-X(4) |
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Y1Y2=X(2)-X(5) |
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Z1Z2=X(3)-X(6) |
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X2X3=X(4)-X(7) |
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Y2Y3=X(5)-X(8) |
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Z2Z3=X(6)-X(9) |
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! |
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D12=(X1X2)**2 + (Y1Y2)**2 + (Z1Z2)**2 |
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D22=(X2X3)**2 + (Y2Y3)**2 + (Z2Z3)**2 |
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D1= SQRT(D12) |
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D2= SQRT(D22) |
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D13= D1**3 |
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D23= D2**3 |
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PHI= D1 - D2 |
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! |
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B(1,IAT1)= (X1X2)/D1 |
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B(1,IAT2)= -((X1X2)/D1) - (X2X3)/D2 |
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B(1,IAT3)= (X2X3)/D2 |
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B(2,IAT1)= (Y1Y2)/D1 |
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B(2,IAT2)= -((Y1Y2)/D1) - (Y2Y3)/D2 |
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B(2,IAT3)= (Y2Y3)/D2 |
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B(3,IAT1)= (Z1Z2)/D1 |
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B(3,IAT2)= -((Z1Z2)/D1) - (Z2Z3)/D2 |
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B(3,IAT3)= (Z2Z3)/D2 |
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! |
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RETURN |
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END SUBROUTINE CONSTRAINTS_SUBSTITUTION_DER |
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|
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! .................................................................. |
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SUBROUTINE CONSTRAINTS_BONDANGLE_DER(NAT,IAT1,IAT2,IAT3,R0,B) |
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! ****************************************************************** |
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! ** |
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! ** CONSTRAINS THE ANGLE ENCLOSED BETWEEN ATOMS IAT1--IAT2--IAT3 |
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! ** In the followin, IAT1 is also denoted by A, IAT2 by B and IAT3 by C |
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! ** |
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! ****************************************************************** |
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Use VarTypes |
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IMPLICIT none |
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INTEGER(KINT),INTENT(IN) :: NAT |
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INTEGER(KINT),INTENT(IN) :: IAT1 |
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INTEGER(KINT),INTENT(IN) :: IAT2 |
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INTEGER(KINT),INTENT(IN) :: IAT3 |
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REAL(KREAL) ,INTENT(OUT):: B(3,NAT) |
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REAL(KREAL) ,INTENT(IN) :: R0(3,NAT) |
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REAL(KREAL) :: X(9), DI(9) |
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real(KREAL) :: phi |
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integer(KINT) :: i |
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REAL(KREAL) :: UU ! U*U |
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REAL(KREAL) :: VV ! V*V |
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REAL(KREAL) :: UV ! U*V |
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REAL(KREAL) :: D ! 1/SQRT(A*B) |
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REAL(KREAL) :: DADX(9) |
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REAL(KREAL) :: DBDX(9) |
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REAL(KREAL) :: DCDX(9) |
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REAL(KREAL) :: DDDX(9) |
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REAL(KREAL) :: DJDX(9) |
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REAL(KREAL) :: DGDX(9) ! D(A*B)/DX |
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REAL(KREAL) :: AB,AB2N,V,PREFAC |
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REAL(KREAL) :: COSPHI,SINPHI |
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! |
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! Variable used in case of a linear molecule with three atoms call A,B and C |
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! Phi is the ABC angle |
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! Threshold use to decide that sin(Phi)=0. |
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REAL(KREAL), PARAMETER :: ThreshSin=1e-7 |
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! Sine and Cosine of the euler Phi angle between ABC and x axis |
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REAL(KREAL) :: CosP,SinP |
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! Sine and Cosine of the euler theta angle between ABC and z axis |
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REAL(KREAL) :: CosTheta,SinTheta |
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! Vectors CB, CA,AB |
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REAL(KREAL) ::vCB(3),vCA(3),vAB(3) |
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! distance AB in the xAy plane |
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REAL(KREAL) :: dABxy |
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! cosine of the BAC angle |
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REAL(KREAL) :: CosBAC |
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! cosine of the BCA angle |
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REAL(KREAL) :: CosBCA |
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|
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! |
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! For debugginh purposes: |
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LOGICAL, PARAMETER :: Debug=.False. |
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|
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|
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IF (Debug) WRITE(*,*) "================ Entering CONSTRAINTS_BONDANGLE_DER ==========" |
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! ****************************************************************** |
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! |
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! ================================================================== |
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! == SET UP CONSTRAINT IN COORDINATE SPACE == |
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! ================================================================== |
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! |
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! ================================================================== |
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! == CALCULATE VALUE AND FIRST TWO DERIVATIVES OF == |
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! == PHI=<X1-X2|X3-X2>/SQRT(<X1-X2|X1-X2><X3-X2|X3-X2>) == |
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! ================================================================== |
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! --- TRANSFER R0 TO X ARRAY TO MAKE HANDLING AND PASSING EASIER |
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DO I=1,3 |
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X(I) =R0(I,IAT1) |
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X(I+3)=R0(I,IAT2) |
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X(I+6)=R0(I,IAT3) |
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ENDDO |
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|
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if (debug) THEN |
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WRITE(*,*) "X=",X |
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WRITE(*,*) "A=",X(1)-X(4),X(2)-X(5),X(3)-X(6) |
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WRITE(*,*) "B=",X(7)-X(4),X(8)-X(5),X(9)-X(6) |
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END IF |
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|
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! ---------------------------------------------------------------- |
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! --- R1=X(1:3) R2=X(4:6) R3=X(7:9) |
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! --- U=R1-R2 V=R3-R2 |
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! --- A=U*U=d(At1-At2)**2 |
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! --- B=V*V=d(At2-At3)**2 |
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! --- C=U*V=vec(At2-At1)*vec(At2-At3) |
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! ---------------------------------------------------------------- |
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UU=(X(1)-X(4))**2 + (X(2)-X(5))**2 + (X(3)-X(6))**2 |
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VV=(X(7)-X(4))**2 + (X(8)-X(5))**2 + (X(9)-X(6))**2 |
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UV=(X(1)-X(4))*(X(7)-X(4)) & |
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+(X(2)-X(5))*(X(8)-X(5)) & |
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+(X(3)-X(6))*(X(9)-X(6)) |
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AB=UU*VV |
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D=SQRT(AB) |
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COSPHI=UV/D !=COS(PHI) |
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PHI=DACOS(COSPHI) |
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SINPHI=DSQRT(1.D0-COSPHI**2) |
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|
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IF (SINPHI.GE.ThreshSin) THEN |
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! The following evaluation of the derivative involves |
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! 1/sinphi... so we test that it is not 0 :-) |
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! --- CALCULATE DADX |
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DADX(1)= 2.D0*(X(1)-X(4)) |
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DADX(2)= 2.D0*(X(2)-X(5)) |
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DADX(3)= 2.D0*(X(3)-X(6)) |
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DADX(4)=-2.D0*(X(1)-X(4)) |
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DADX(5)=-2.D0*(X(2)-X(5)) |
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DADX(6)=-2.D0*(X(3)-X(6)) |
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DADX(7)= 0.D0 |
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DADX(8)= 0.D0 |
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DADX(9)= 0.D0 |
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! --- CALCULATE DBDX |
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DBDX(1)= 0.D0 |
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DBDX(2)= 0.D0 |
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DBDX(3)= 0.D0 |
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DBDX(4)=-2.D0*(X(7)-X(4)) |
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DBDX(5)=-2.D0*(X(8)-X(5)) |
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DBDX(6)=-2.D0*(X(9)-X(6)) |
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DBDX(7)= 2.D0*(X(7)-X(4)) |
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DBDX(8)= 2.D0*(X(8)-X(5)) |
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DBDX(9)= 2.D0*(X(9)-X(6)) |
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! --- CALCULATE DCDX |
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DCDX(1)= X(7)-X(4) |
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DCDX(2)= X(8)-X(5) |
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DCDX(3)= X(9)-X(6) |
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DCDX(4)=-X(7)+2.D0*X(4)-X(1) |
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DCDX(5)=-X(8)+2.D0*X(5)-X(2) |
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DCDX(6)=-X(9)+2.D0*X(6)-X(3) |
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DCDX(7)= X(1)-X(4) |
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DCDX(8)= X(2)-X(5) |
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DCDX(9)= X(3)-X(6) |
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|
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! WRITE(*,*) 'PFL DER ANGLE' |
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! WRITE(*,'(15(1X,F10.6))') DADX |
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! WRITE(*,'(15(1X,F10.6))') DBDX |
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! WRITE(*,'(15(1X,F10.6))') DCDX |
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|
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! ================================================================== |
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! == CALCULATE PHI ETC =========================================== |
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! ================================================================== |
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! --- CALCULATE DERIVATIVE OF ARCCOS |
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V=-1.D0/SINPHI !=-SIN(PHI)=D(ACOS(PHI))/D(COSPHI) |
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! --- CALCULATE FIRST DERIVATIVES OF G=A*B |
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DO I=1,9 |
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DGDX(I)=DADX(I)*VV+UU*DBDX(I) |
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ENDDO |
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! --- CALCULATE DDDX |
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AB2N=0.5D0/D |
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DO I=1,9 |
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DDDX(I)=AB2N*DGDX(I) |
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ENDDO |
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! --- CALCULATE FIRST DERIVATIVES OF J |
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PREFAC=1.D0/AB |
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DO I=1,9 |
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DJDX(I)=(DCDX(I)*D-UV*DDDX(I))*PREFAC |
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ENDDO |
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! --- CALCULATE FIRST DERIVATIVE |
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DO I=1,9 |
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DI(I)=DJDX(I)*V |
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ENDDO |
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! |
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! Store it back to B |
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DO I=1,3 |
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B(I,IAT1)=DI(I) |
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B(I,IAT2)=DI(I+3) |
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B(I,IAT3)=DI(I+6) |
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ENDDO |
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|
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ELSE |
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! First calculate cosP, sinP, CosTheta, SinTheta |
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dABxy=sqrt((X(4)-X(1))**2+(X(5)-X(2))**2) |
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cosP=abs((X(7)-X(1)))/sqrt((X(7)-X(1))**2+(X(8)-X(2))**2) |
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! SinP=(X(8)-X(2))/sqrt((X(7)-X(1))**2+(X(8)-X(2))**2) |
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sinP=sqrt(1.d0-cosP**2) |
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cosTheta=(X(6)-X(3))/(sqrt(UU)) |
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SinTheta=dABxy/(sqrt(UU)) |
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IF (SinTheta.le.ThreshSin) THEN |
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! Theta=0, so that the euler Phi angle is ill-defined. We put it to 0: |
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CosP=1.d0 |
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SinP=0.d0 |
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END IF |
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IF (Debug) WRITE(*,*) "CosP,SinP ",CosP,SinP |
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if (debug) WRITE(*,*) "CosTheta,SinTheta",CosTheta,SinTheta |
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! We calculate cos(BAC) and cos(BCA) because they are needed to calculate |
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! the derivatives for the centre atom (B) |
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DO I=1,3 |
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vCB(I)=X(3+I)-X(6+I) |
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vCA(I)=X(I)-X(6+I) |
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vAB(I)=x(3+I)-x(I) |
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END DO |
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CosBCA=DOT_PRODUCT(vCB,vCA)/sqrt(DOT_PRODUCT(vCB,vCB)*DOT_PRODUCT(vCA,vCA)) |
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CosBAC=-DOT_PRODUCT(vAB,vCA)/sqrt(DOT_PRODUCT(vAB,vAB)*DOT_PRODUCT(vCA,vCA)) |
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if (debug) WRITE(*,*) "CosBAC,CosBCA:",CosBAC,CosBCA |
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! Sign of the derivatives are -1 for Phi=Pi and 1 for Phi=0 |
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! ie is cos(Phi). |
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DI(1)=COSPHI/sqrt(UU) |
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DI(2)=DI(1) |
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DI(3)=0.d0 |
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DI(7)=COSPHI/sqrt(VV) |
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DI(8)=DI(7) |
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DI(9)=0.d0 |
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DI(4)=CosBCA*DI(1)+cosBAC*DI(7) |
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DI(5)=DI(4) |
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DI(6)=0.D0 |
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if (debug) WRITE(*,'(A,9(1X,F12.6))') 'DI=',DI(1:9) |
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if (debug) THEN |
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WRITE(*,'(3(1X,F12.6))') cosTheta*CosP,sinP,-cosP*sinTheta |
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WRITE(*,'(3(1X,F12.6))') -cosTheta*sinP,cosP,sinP*sinTheta |
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WRITE(*,'(3(1X,F12.6))') sinTheta,0.,cosTheta |
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END IF |
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! We now take care of the fact that the three fragment are |
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! not along the Z-axis |
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B(1,Iat1)=cosTheta*CosP*DI(1)+sinP*DI(2)-cosP*sinTheta*DI(3) |
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B(1,Iat2)=cosTheta*CosP*DI(4)+sinP*DI(5)-cosP*sinTheta*DI(6) |
| 382 |
B(1,Iat3)=cosTheta*CosP*DI(7)+sinP*DI(8)-cosP*sinTheta*DI(9) |
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B(2,Iat1)=-cosTheta*SinP*DI(1)+cosP*DI(2)+sinP*sinTheta*DI(3) |
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B(2,Iat2)=-cosTheta*SinP*DI(4)+cosP*DI(5)+sinP*sinTheta*DI(6) |
| 385 |
B(2,Iat3)=-cosTheta*SinP*DI(7)+cosP*DI(8)+sinP*sinTheta*DI(9) |
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B(3,Iat1)=sinTheta*DI(1)+cosTheta*DI(3) |
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B(3,Iat2)=sinTheta*DI(4)+cosTheta*DI(6) |
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B(3,Iat3)=sinTheta*DI(7)+cosTheta*DI(9) |
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END IF |
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|
| 391 |
IF (Debug) WRITE(*,*) "================ Exiting CONSTRAINTS_BONDANGLE_DER ==========" |
| 392 |
END SUBROUTINE CONSTRAINTS_BONDANGLE_DER |
| 393 |
|
| 394 |
|
| 395 |
! .................................................................. |
| 396 |
SUBROUTINE CONSTRAINTS_TORSION_DER(NAT,IAT1,IAT2,IAT3,IAT4,R0,B) |
| 397 |
! ****************************************************************** |
| 398 |
! ** |
| 399 |
! ** CONSTRAINS THE TORSION OF IAT1-IAT2---IAT3-IAT4 |
| 400 |
! ** |
| 401 |
! ****************************************************************** |
| 402 |
Use VarTypes |
| 403 |
IMPLICIT none |
| 404 |
INTEGER(KINT),INTENT(IN) :: NAT |
| 405 |
INTEGER(KINT),INTENT(IN) :: IAT1 |
| 406 |
INTEGER(KINT),INTENT(IN) :: IAT2 |
| 407 |
INTEGER(KINT),INTENT(IN) :: IAT3 |
| 408 |
INTEGER(KINT),INTENT(IN) :: IAT4 |
| 409 |
REAL(KREAL) ,INTENT(IN) :: R0(3,NAT) |
| 410 |
REAL(KREAL) ,INTENT(OUT):: B(3,NAT) |
| 411 |
REAL(KREAL) :: X(12), DI(12) |
| 412 |
REAL(KREAL) :: P(3),Q(3),T(3),U(3),R(3),W(3) |
| 413 |
integer(KINT) :: i, j |
| 414 |
|
| 415 |
REAL(KREAL) :: TORS, PP,QQ, PQ |
| 416 |
REAL(KREAL) :: DADX(12),DBDX(12),DCDX(12) |
| 417 |
REAL(KREAL) :: DDDX(12), DJDX(12), DGDX(12), DPDX(3, 12), DQDX(3, 12) |
| 418 |
real(KREAL) :: d, coverd, abyb2n, abyb, prefac, v |
| 419 |
|
| 420 |
! ****************************************************************** |
| 421 |
! |
| 422 |
! --- TRANSFER R0 TO X ARRAY TO MAKE HANDLING AND PASSING EASIER |
| 423 |
DO I=1,3 |
| 424 |
X(I)=R0(I,IAT1) |
| 425 |
X(I+3)=R0(I,IAT2) |
| 426 |
X(I+6)=R0(I,IAT3) |
| 427 |
X(I+9)=R0(I,IAT4) |
| 428 |
ENDDO |
| 429 |
! |
| 430 |
! --- CALCULATE PHI,D PHI/D X_I, D^2 PHI/D X_I D X_J |
| 431 |
T(:)=X(1:3) -X(4:6) |
| 432 |
U(:)=X(7:9) -X(4:6) |
| 433 |
R(:)=X(10:12)-X(7:9) |
| 434 |
W(:)=X(4:6) -X(7:9) |
| 435 |
CALL VPRD(T,U,P) |
| 436 |
CALL VPRD(W,R,Q) |
| 437 |
PQ=DOT_PRODUCT(P,Q) |
| 438 |
PP=DOT_PRODUCT(P,P) |
| 439 |
QQ=DOT_PRODUCT(Q,Q) |
| 440 |
! |
| 441 |
ABYB=PP*QQ |
| 442 |
D=ABYB**0.5D0 |
| 443 |
COVERD=PQ/D |
| 444 |
ABYB2N=0.5D0/D |
| 445 |
! |
| 446 |
TORS=DACOS(COVERD) |
| 447 |
WRITE(*,*) "Torsion derivs Phi=", Tors*180./3.1415926,Iat1,Iat2,Iat3,Iat4 |
| 448 |
! |
| 449 |
! ---------------------------------------------------------------- |
| 450 |
! --- CALCULATE FIRST DERIVATIVES |
| 451 |
! ---------------------------------------------------------------- |
| 452 |
! --- CALCULATE DERIVATIVE OF ARCCOS |
| 453 |
IF (dabs(DABS(COVERD)-1.d0) < 1.D-9) THEN |
| 454 |
WRITE(*,*) 'WARNING: DERIVATIVE OF TORSION AT ZERO AND PI IS UNDEFINED!' |
| 455 |
COVERD=sign(0.999d0,COVERD) |
| 456 |
TORS=DACOS(COVERD) |
| 457 |
!WRITE(*,*) "Torsion derivs, Phi=", Tors |
| 458 |
|
| 459 |
! V=0.D0 |
| 460 |
! ELSE |
| 461 |
END IF |
| 462 |
V=-1.D0/DSQRT(1.D0-(COVERD)**2.D0) |
| 463 |
! ENDIF |
| 464 |
! --- CALCULATE DPDX |
| 465 |
! --- ZERO OUT SPARSE MATRIX |
| 466 |
DO J=1,3 |
| 467 |
DO I=1,12 |
| 468 |
DPDX(J,I)=0.D0 |
| 469 |
DQDX(J,I)=0.D0 |
| 470 |
ENDDO |
| 471 |
ENDDO |
| 472 |
DPDX(1,2)=X(9)-X(6) |
| 473 |
DPDX(1,3)=X(5)-X(8) |
| 474 |
DPDX(1,5)=X(3)-X(9) |
| 475 |
DPDX(1,6)=X(8)-X(2) |
| 476 |
DPDX(1,8)=X(6)-X(3) |
| 477 |
DPDX(1,9)=X(2)-X(5) |
| 478 |
DPDX(2,1)=X(6)-X(9) |
| 479 |
DPDX(2,3)=X(7)-X(4) |
| 480 |
DPDX(2,4)=X(9)-X(3) |
| 481 |
DPDX(2,6)=X(1)-X(7) |
| 482 |
DPDX(2,7)=X(3)-X(6) |
| 483 |
DPDX(2,9)=X(4)-X(1) |
| 484 |
DPDX(3,1)=X(8)-X(5) |
| 485 |
DPDX(3,2)=X(4)-X(7) |
| 486 |
DPDX(3,4)=X(2)-X(8) |
| 487 |
DPDX(3,5)=X(7)-X(1) |
| 488 |
DPDX(3,7)=X(5)-X(2) |
| 489 |
DPDX(3,8)=X(1)-X(4) |
| 490 |
! --- CALCULATE DQDX |
| 491 |
DQDX(1,5)=X(12)-X(9) |
| 492 |
DQDX(1,6)=X(8)-X(11) |
| 493 |
DQDX(1,8)=X(6)-X(12) |
| 494 |
DQDX(1,9)=X(11)-X(5) |
| 495 |
DQDX(1,11)=X(9)-X(6) |
| 496 |
DQDX(1,12)=X(5)-X(8) |
| 497 |
DQDX(2,4)=X(9)-X(12) |
| 498 |
DQDX(2,6)=X(10)-X(7) |
| 499 |
DQDX(2,7)=X(12)-X(6) |
| 500 |
DQDX(2,9)=X(4)-X(10) |
| 501 |
DQDX(2,10)=X(6)-X(9) |
| 502 |
DQDX(2,12)=X(7)-X(4) |
| 503 |
DQDX(3,4)=X(11)-X(8) |
| 504 |
DQDX(3,5)=X(7)-X(10) |
| 505 |
DQDX(3,7)=X(5)-X(11) |
| 506 |
DQDX(3,8)=X(10)-X(4) |
| 507 |
DQDX(3,10)=X(8)-X(5) |
| 508 |
DQDX(3,11)=X(4)-X(7) |
| 509 |
|
| 510 |
! WRITE(*,*) 'DP/DX(1) ' |
| 511 |
! WRITE(*,'(1X,12(F9.5,1X))') DPDX(1,:) |
| 512 |
! WRITE(*,*) 'DP/DX(2) ' |
| 513 |
! WRITE(*,'(1X,12(F9.5,1X))') DPDX(2,:) |
| 514 |
! WRITE(*,*) 'DP/DX(3) ' |
| 515 |
! WRITE(*,'(1X,12(F9.5,1X))') DPDX(3,:) |
| 516 |
! WRITE(*,*) 'DQ/DX(1) ' |
| 517 |
! WRITE(*,'(1X,12(F9.5,1X))') DQDX(1,:) |
| 518 |
! WRITE(*,*) 'DQ/DX(2) ' |
| 519 |
! WRITE(*,'(1X,12(F9.5,1X))') DQDX(2,:) |
| 520 |
! WRITE(*,*) 'DQ/DX(3) ' |
| 521 |
! WRITE(*,'(1X,12(F9.5,1X))') DQDX(3,:) |
| 522 |
|
| 523 |
! --- CALCULATE DADX |
| 524 |
DO I=1,12 |
| 525 |
DADX(I)=0.D0 |
| 526 |
DBDX(I)=0.D0 |
| 527 |
DCDX(I)=0.D0 |
| 528 |
DO J=1,3 |
| 529 |
DADX(I)=DADX(I)+2.D0*P(J)*DPDX(J,I) |
| 530 |
DBDX(I)=DBDX(I)+2.D0*Q(J)*DQDX(J,I) |
| 531 |
DCDX(I)=DCDX(I)+DPDX(J,I)*Q(J)+P(J)*DQDX(J,I) |
| 532 |
ENDDO |
| 533 |
ENDDO |
| 534 |
|
| 535 |
! --- CALCULATE FIRST DERIVATIVES OF G |
| 536 |
DO I=1,12 |
| 537 |
DGDX(I)=DADX(I)*QQ+PP*DBDX(I) |
| 538 |
ENDDO |
| 539 |
! --- CALCULATE DDDX |
| 540 |
DO I=1,12 |
| 541 |
DDDX(I)=ABYB2N*DGDX(I) |
| 542 |
ENDDO |
| 543 |
! --- CALCULATE FIRST DERIVATIVES OF J |
| 544 |
PREFAC=1.D0/ABYB |
| 545 |
DO I=1,12 |
| 546 |
DJDX(I)=(DCDX(I)*D-PQ*DDDX(I))*PREFAC |
| 547 |
ENDDO |
| 548 |
! --- CALCULATE FIRST DERIVATIVE |
| 549 |
DO I=1,12 |
| 550 |
DI(I)=DJDX(I)*V |
| 551 |
ENDDO |
| 552 |
|
| 553 |
! WRITE(*,*) 'PFL 1st DER TORSION' |
| 554 |
! WRITE(*,'(15(1X,F10.6))') DADX(:) |
| 555 |
! WRITE(*,'(15(1X,F10.6))') DBDX(:) |
| 556 |
! WRITE(*,'(15(1X,F10.6))') DCDX(:) |
| 557 |
! WRITE(*,'(15(1X,F10.6))') DGDX(:) |
| 558 |
! WRITE(*,'(15(1X,F10.6))') DDDX(:) |
| 559 |
! WRITE(*,'(15(1X,F10.6))') DJDX(:) |
| 560 |
! WRITE(*,'(15(1X,F10.6))') DI(:) |
| 561 |
|
| 562 |
|
| 563 |
! ------------------------------------------------------------- |
| 564 |
! --- CALCULATE B |
| 565 |
! ------------------------------------------------------------- |
| 566 |
|
| 567 |
WRITE(*,*) 'DER TOR 1' |
| 568 |
WRITE(*,*) DI(1:3) |
| 569 |
WRITE(*,*) DI(4:6) |
| 570 |
WRITE(*,*) DI(7:9) |
| 571 |
WRITE(*,*) DI(10:12) |
| 572 |
|
| 573 |
DO I=1,3 |
| 574 |
B(I,IAT1)=DI(I) |
| 575 |
B(I,IAT2)=DI(I+3) |
| 576 |
B(I,IAT3)=DI(I+6) |
| 577 |
B(I,IAT4)=DI(I+9) |
| 578 |
END DO |
| 579 |
END SUBROUTINE CONSTRAINTS_TORSION_DER |
| 580 |
|
| 581 |
|
| 582 |
! .................................................................. |
| 583 |
SUBROUTINE CONSTRAINTS_TORSION_DER3(NAT,IAT1,IAT2,IAT3,IAT4,R0,B) |
| 584 |
! ****************************************************************** |
| 585 |
! ** |
| 586 |
! ** CONSTRAINS THE TORSION OF IAT1-IAT2---IAT3-IAT4 |
| 587 |
! ** |
| 588 |
! ****************************************************************** |
| 589 |
use VarTypes |
| 590 |
IMPLICIT none |
| 591 |
INTEGER(KINT),INTENT(IN) :: NAT |
| 592 |
INTEGER(KINT),INTENT(IN) :: IAT1 |
| 593 |
INTEGER(KINT),INTENT(IN) :: IAT2 |
| 594 |
INTEGER(KINT),INTENT(IN) :: IAT3 |
| 595 |
INTEGER(KINT),INTENT(IN) :: IAT4 |
| 596 |
REAL(KREAL) ,INTENT(IN) :: R0(3,NAT) |
| 597 |
REAL(KREAL) ,INTENT(OUT):: B(3,NAT) |
| 598 |
REAL(KREAL) :: X(12), DI(12) |
| 599 |
REAL(KREAL) :: T(3) |
| 600 |
REAL(KREAL) :: Rij(3), rkj(3), rkl(3),rmj(3),rnk(3) |
| 601 |
REAL(KREAL) :: Nrkj, Nrmj, Nrnk |
| 602 |
REAL(KREAL) :: SignPhi |
| 603 |
integer(KINT) :: i |
| 604 |
|
| 605 |
REAL(KREAL) :: TORS |
| 606 |
real(KREAL) :: coverd |
| 607 |
|
| 608 |
LOGICAL :: Debug=.TRUE. |
| 609 |
|
| 610 |
! ****************************************************************** |
| 611 |
! |
| 612 |
if (debug) WRITE(*,*) "============= Entering CONSTRAINTS_TORSION_DER3 ===============" |
| 613 |
|
| 614 |
! --- TRANSFER R0 TO X ARRAY TO MAKE HANDLING AND PASSING EASIER |
| 615 |
|
| 616 |
DO I=1,3 |
| 617 |
X(I)=R0(I,IAT1) |
| 618 |
X(I+3)=R0(I,IAT2) |
| 619 |
X(I+6)=R0(I,IAT3) |
| 620 |
X(I+9)=R0(I,IAT4) |
| 621 |
ENDDO |
| 622 |
|
| 623 |
if (debug) THEN |
| 624 |
WRITE(*,'(1X,I5,3(1X,F10.6))') IAt1,R0(:,IAT1) |
| 625 |
WRITE(*,'(1X,I5,3(1X,F10.6))') IAt2,R0(:,IAT2) |
| 626 |
WRITE(*,'(1X,I5,3(1X,F10.6))') IAt3,R0(:,IAT3) |
| 627 |
WRITE(*,'(1X,I5,3(1X,F10.6))') IAt4,R0(:,IAT4) |
| 628 |
END IF |
| 629 |
! |
| 630 |
Rij=X(4:6)-X(1:3) |
| 631 |
Rkj=X(4:6)-X(7:9) |
| 632 |
Rkl=X(10:12)-X(7:9) |
| 633 |
|
| 634 |
Call VPRD(Rij,Rkj,Rmj) |
| 635 |
Call Vprd(Rkj,Rkl,Rnk) |
| 636 |
NRmj=DOT_PRODUCT(Rmj,Rmj) |
| 637 |
NRnk=DOT_PRODUCT(Rnk,Rnk) |
| 638 |
NRkj=sqrt(DOT_PRODUCT(Rkj,Rkj)) |
| 639 |
|
| 640 |
Coverd=DOT_PRODUCT(Rmj,Rnk)/sqrt(NRmj*NRnk) |
| 641 |
CALL VPRD(Rmj,Rnk,T) |
| 642 |
SignPhi=Sign(1.d0,DOT_PRODUCT(Rkj,T)) |
| 643 |
! SignPhi=Sign(1.d0,DOT_PRODUCT(Rkj,T)) |
| 644 |
! WRITE(*,*) "DBG Tor 2 signphi, dacos(coverd), sign(1.d0,signphi)", & |
| 645 |
! signphi, dacos(coverd), sign(1.d0,signphi) |
| 646 |
! |
| 647 |
TORS=-1.d0*DACOS(COVERD)*signPhi |
| 648 |
|
| 649 |
if (debug) WRITE(*,*) "Torsion derivs 3, Phi=", Tors*180./3.1415926,Iat1,Iat2,Iat3,Iat4 |
| 650 |
! |
| 651 |
! ---------------------------------------------------------------- |
| 652 |
! --- CALCULATE FIRST DERIVATIVES |
| 653 |
! ---------------------------------------------------------------- |
| 654 |
DI(1:3)=NRkj/NRmj*Rmj |
| 655 |
DI(10:12)=-NRkj/NRnk*Rnk |
| 656 |
DI(4:6)=(DOT_PRODUCT(Rij,Rkj)/Nrkj**2-1.d0)*DI(1:3)-(DOT_PRODUCT(Rkl,Rkj)/NRkj**2)*DI(10:12) |
| 657 |
DI(7:9)=(DOT_PRODUCT(Rkl,Rkj)/Nrkj**2-1.d0)*DI(10:12)-(DOT_PRODUCT(Rij,Rkj)/NRkj**2)*DI(1:3) |
| 658 |
|
| 659 |
|
| 660 |
DI=DI*SignPhi |
| 661 |
|
| 662 |
if (debug) THEN |
| 663 |
WRITE(*,*) 'DER TOR 3' |
| 664 |
WRITE(*,*) DI(1:3) |
| 665 |
WRITE(*,*) DI(4:6) |
| 666 |
WRITE(*,*) DI(7:9) |
| 667 |
WRITE(*,*) DI(10:12) |
| 668 |
END IF |
| 669 |
|
| 670 |
DO I=1,3 |
| 671 |
B(I,IAT1)=DI(I) |
| 672 |
B(I,IAT2)=DI(I+3) |
| 673 |
B(I,IAT3)=DI(I+6) |
| 674 |
B(I,IAT4)=DI(I+9) |
| 675 |
END DO |
| 676 |
|
| 677 |
if (debug) WRITE(*,*) "============= CONSTRAINTS_TORSION_DER3 over ===============" |
| 678 |
|
| 679 |
END SUBROUTINE CONSTRAINTS_TORSION_DER3 |
| 680 |
|
| 681 |
|
| 682 |
! .................................................................. |
| 683 |
SUBROUTINE CONSTRAINTS_TORSION_DER2(NAT,IAT1,IAT2,IAT3,IAT4,R0,DZDC) |
| 684 |
! ****************************************************************** |
| 685 |
! ** |
| 686 |
! ** CONSTRAINS THE TORSION OF IAT1-IAT2---IAT3-IAT4 |
| 687 |
! |
| 688 |
! corresponding to P - Q - R - S atoms iun the following |
| 689 |
! This comes from ADF, and in turns comes from formulas from: "Vibrational States", S.Califano (Wiley, 1976) |
| 690 |
! derivatives w.r.t P: (a*b)B/abs(a*b)**2) |
| 691 |
! w.r.t. S : (b*c)B/abs(b*c)**2 |
| 692 |
! w.r.t. Q : 1/B**2 x ( C*dS + (a-b)*dP ) * b |
| 693 |
! where * stands for vector product and capitals denote lengths |
| 694 |
! ------------------------------------------------------------- |
| 695 |
! a=P-Q |
| 696 |
! b=R-Q |
| 697 |
! theta=angle(a,b) |
| 698 |
! phi (negative of the dihedral angle) |
| 699 |
! c=S-R |
| 700 |
|
| 701 |
! ** |
| 702 |
! ****************************************************************** |
| 703 |
use VarTypes |
| 704 |
IMPLICIT none |
| 705 |
INTEGER(KINT),INTENT(IN) :: NAT |
| 706 |
INTEGER(KINT),INTENT(IN) :: IAT1 |
| 707 |
INTEGER(KINT),INTENT(IN) :: IAT2 |
| 708 |
INTEGER(KINT),INTENT(IN) :: IAT3 |
| 709 |
INTEGER(KINT),INTENT(IN) :: IAT4 |
| 710 |
REAL(KREAL) ,INTENT(IN) :: R0(3,NAT) |
| 711 |
REAL(KREAL) ,INTENT(OUT):: DZDC(3,NAT) |
| 712 |
REAL(KREAL) :: A(3),B(3),C(3),Vec(3) |
| 713 |
REAL(KREAL) :: U(3),V(3) |
| 714 |
|
| 715 |
REAL(KREAL) :: norm1,norm2,norm3 |
| 716 |
real(KREAL) :: s,bleng |
| 717 |
|
| 718 |
REAL(KREAL), PARAMETER :: eps=1e-10 |
| 719 |
|
| 720 |
LOGICAL :: Debug,Failed,valid |
| 721 |
EXTERNAL :: Valid |
| 722 |
|
| 723 |
! ****************************************************************** |
| 724 |
! |
| 725 |
debug=valid('TORSION_DER')
|
| 726 |
if (debug) WRITE(*,*) "============= Entering CONSTRAINTS_TORSION_DER2 ===============" |
| 727 |
|
| 728 |
if (debug) THEN |
| 729 |
WRITE(*,'(1X,I5,3(1X,F10.6))') IAt1,R0(:,IAT1) |
| 730 |
WRITE(*,'(1X,I5,3(1X,F10.6))') IAt2,R0(:,IAT2) |
| 731 |
WRITE(*,'(1X,I5,3(1X,F10.6))') IAt3,R0(:,IAT3) |
| 732 |
WRITE(*,'(1X,I5,3(1X,F10.6))') IAt4,R0(:,IAT4) |
| 733 |
END IF |
| 734 |
! |
| 735 |
A=R0(:,IAT1)-R0(:,IAT2) |
| 736 |
B=R0(:,IAT3)-R0(:,IAT2) |
| 737 |
C=R0(:,IAT4)-R0(:,IAT3) |
| 738 |
DZDC=0. |
| 739 |
|
| 740 |
|
| 741 |
! ---------------------------------------------------------------- |
| 742 |
! --- We check that PQR and QRS are not aligned. |
| 743 |
! If they are, we return 0. as derivatives instead of just crashing. |
| 744 |
! ---------------------------------------------------------------- |
| 745 |
call produit_vect (b(1),b(2),b(3),c(1),c(2),c(3),vec(1),vec(2),vec(3),Norm3) |
| 746 |
norm1=sqrt(dot_product(b,b)) |
| 747 |
norm2=sqrt(dot_product(c,c)) |
| 748 |
Failed=.FALSE. |
| 749 |
|
| 750 |
if (Norm3 <= eps) then |
| 751 |
WRITE(*,*) '*** WARNING: ILL-DEFINED DIHEDRAL ANGLE(S)' |
| 752 |
write (*,*) 'QRS aligned',iat2,iat3,iat4 |
| 753 |
Failed=.TRUE. |
| 754 |
end if |
| 755 |
call produit_vect (b(1),b(2),b(3),a(1),a(2),a(3),vec(1),vec(2),vec(3),Norm3) |
| 756 |
if (norm3 <= eps) then |
| 757 |
WRITE(*,*) '*** WARNING: ILL-DEFINED DIHEDRAL ANGLE(S)' |
| 758 |
write (*,*) 'PQR aligned',iat1,iat2,iat3 |
| 759 |
Failed=.TRUE. |
| 760 |
end if |
| 761 |
|
| 762 |
! ---------------------------------------------------------------- |
| 763 |
! --- CALCULATE FIRST DERIVATIVES |
| 764 |
! ---------------------------------------------------------------- |
| 765 |
|
| 766 |
bleng = sqrt (b(1)**2 + b(2)**2 + b(3)**2) |
| 767 |
call produit_vect (a(1),a(2),a(3),b(1),b(2),b(3),vec(1),vec(2),vec(3),Norm3) |
| 768 |
s = bleng / (vec(1)**2 + vec(2)**2 + vec(3)**2) |
| 769 |
! dzdc(:,ip,3,ip) = s * vec |
| 770 |
dzdc(:,iat1) = s * vec |
| 771 |
|
| 772 |
call produit_vect (b(1),b(2),b(3),c(1),c(2),c(3),vec(1),vec(2),vec(3),Norm3) |
| 773 |
s = bleng / (vec(1)**2 + vec(2)**2 + vec(3)**2) |
| 774 |
! dzdc(:,is,3,ip) = s * vec |
| 775 |
dzdc(:,iat4) = s * vec |
| 776 |
|
| 777 |
|
| 778 |
call produit_vect (c(1),c(2),c(3), & |
| 779 |
dzdc(1,iat4), dzdc(2,iat4), dzdc(3,iat4), & |
| 780 |
u(1),u(2),u(3),Norm3) |
| 781 |
vec = a - b |
| 782 |
call produit_vect (vec(1),vec(2),vec(3), & |
| 783 |
dzdc(1,iat1), dzdc(2,iat1), dzdc(3,iat1), & |
| 784 |
v(1),v(2),v(3),Norm3) |
| 785 |
vec = u + v |
| 786 |
call produit_vect (vec(1),vec(2),vec(3), & |
| 787 |
b(1), b(2), b(3), u(1),u(2),u(3),Norm3) |
| 788 |
|
| 789 |
! dzdc(:,iq,3,ip) = u / bleng**2 |
| 790 |
! dzdc(:,ir,3,ip) = - (dzdc(:,ip,3,ip) + dzdc(:,iq,3,ip) + dzdc(:,is,3,ip)) |
| 791 |
dzdc(:,iat2) = u / bleng**2 |
| 792 |
dzdc(:,iat3) = - (dzdc(:,iat1) + dzdc(:,iat2) + dzdc(:,iat4)) |
| 793 |
|
| 794 |
if (debug) THEN |
| 795 |
WRITE(*,*) 'DER TOR 2' |
| 796 |
WRITE(*,*) DZDC(:,IAT1) |
| 797 |
WRITE(*,*) DZDC(:,IAT2) |
| 798 |
WRITE(*,*) DZDC(:,IAT3) |
| 799 |
WRITE(*,*) DZDC(:,IAT4) |
| 800 |
END IF |
| 801 |
|
| 802 |
if (Failed) DZDC=0. |
| 803 |
|
| 804 |
if (debug) WRITE(*,*) "============= CONSTRAINTS_TORSION_DER2 over ===============" |
| 805 |
|
| 806 |
END SUBROUTINE CONSTRAINTS_TORSION_DER2 |
| 807 |
|
| 808 |
! Not yet implemented |
| 809 |
|
| 810 |
|
| 811 |
! ! .................................................................. |
| 812 |
! SUBROUTINE CONSTRAINTS_COGSEP_DER(NAT,GROUP1,GROUP2,R0,RMass,B) |
| 813 |
! ! ****************************************************************** |
| 814 |
! ! ** SET UP CONSTRAINT IN COORDINATE SPACE ** |
| 815 |
! ! ** CONSTRAINT IS THE DISTANCE BETWEEN THE CENTER OF GRAVITIES ** |
| 816 |
! ! ** OF TWO NAMED GROUPS ** |
| 817 |
! ! ** ** |
| 818 |
! ! ** THE CONSTRAINT IS EXPRESSED AS A+B*R+0.5*R*C*R=0 ** |
| 819 |
! ! ** ** |
| 820 |
! ! ****************************************************************** |
| 821 |
! use Geometry_module |
| 822 |
|
| 823 |
! Use VarTypes |
| 824 |
! IMPLICIT NONE |
| 825 |
! INTEGER(KINT) ,INTENT(IN) :: NAT |
| 826 |
! CHARACTER(*),INTENT(IN) :: GROUP1 ! NAME OF FIRST GROUP |
| 827 |
! CHARACTER(*),INTENT(IN) :: GROUP2 ! NAME OF SECOND GROUP |
| 828 |
! REAL(KREAL) ,INTENT(OUT):: B(3,NAT) |
| 829 |
! REAL(KREAL) ,INTENT(IN) :: R0(3,NAT) |
| 830 |
! REAL(KREAL) :: RMASS(NAT),A |
| 831 |
! LOGICAL(4) :: TMEMBER1(NAT) |
| 832 |
! LOGICAL(4) :: TMEMBER2(NAT) |
| 833 |
! REAL(KREAL) :: SUMMASS1,SUMMASS2 |
| 834 |
! REAL(KREAL) :: COG1(3) ! COG OF FIRST GROUP |
| 835 |
! REAL(KREAL) :: COG2(3) ! COG OF SECOND GROUP |
| 836 |
! REAL(KREAL) :: X(3) ! COG1-COG2 |
| 837 |
! REAL(KREAL) :: COGSEP |
| 838 |
! REAL(KREAL) :: DADX(3) |
| 839 |
! INTEGER(KINT) :: I,J,IAT,IAT1,IAT2 |
| 840 |
! ! ****************************************************************** |
| 841 |
|
| 842 |
! CALL GROUPLIST_MEMBERS(GROUP1,TMEMBER1) |
| 843 |
! CALL GROUPLIST_MEMBERS(GROUP2,TMEMBER2) |
| 844 |
! ! |
| 845 |
! ! ================================================================== |
| 846 |
! ! == CALCULATE CENTERS OF GRAVITY == |
| 847 |
! ! ================================================================== |
| 848 |
! SUMMASS1=0.D0 |
| 849 |
! SUMMASS2=0.D0 |
| 850 |
! COG1(:)=0.D0 |
| 851 |
! COG2(:)=0.D0 |
| 852 |
! DO IAT=1,NAT |
| 853 |
! IF(TMEMBER1(IAT)) THEN |
| 854 |
! SUMMASS1=SUMMASS1+RMASS(IAT) |
| 855 |
! COG1(:)=COG1(:)+RMASS(IAT)*R0(:,IAT) |
| 856 |
! ENDIF |
| 857 |
! IF(TMEMBER2(IAT)) THEN |
| 858 |
! SUMMASS2=SUMMASS2+RMASS(IAT) |
| 859 |
! COG2(:)=COG2(:)+RMASS(IAT)*R0(:,IAT) |
| 860 |
! ENDIF |
| 861 |
! ENDDO |
| 862 |
! COG1(:)=COG1(:)/SUMMASS1 |
| 863 |
! COG2(:)=COG2(:)/SUMMASS2 |
| 864 |
! ! |
| 865 |
! ! ============================================================= |
| 866 |
! ! == SEPARATION BETWEEN THE CENTERS OF GRAVITY == |
| 867 |
! ! ============================================================= |
| 868 |
! X(:)=COG1(:)-COG2(:) |
| 869 |
! ! |
| 870 |
! ! ============================================================= |
| 871 |
! ! == CALCULATE A(X) AND ITS DERIVATIVES == |
| 872 |
! ! ============================================================= |
| 873 |
! A=SQRT(DOT_PRODUCT(X(:),X(:))) |
| 874 |
! DADX(:)=X(:)/A |
| 875 |
|
| 876 |
! DO IAT1=1,NAT |
| 877 |
! IF(TMEMBER1(IAT1)) THEN |
| 878 |
! B(:,IAT1)=B(:,IAT1)+DADX(:)*RMASS(IAT1)/SUMMASS1 |
| 879 |
! END IF |
| 880 |
! IF(TMEMBER2(IAT1)) THEN |
| 881 |
! B(:,IAT1)=B(:,IAT1)-DADX(:)*RMASS(IAT1)/SUMMASS2 |
| 882 |
! END IF |
| 883 |
! END DO |
| 884 |
|
| 885 |
! END SUBROUTINE CONSTRAINTS_COGSEP_DER |
| 886 |
|
| 887 |
|
| 888 |
! ! .................................................................. |
| 889 |
! SUBROUTINE CONSTRAINTS_COGANG_DER(NAT,GROUP1,GROUP2,GROUP3,R0,RMass,B) |
| 890 |
! ! ****************************************************************** |
| 891 |
! ! ** SET UP CONSTRAINT IN COORDINATE SPACE ** |
| 892 |
! ! ** CONSTRAINT IS THE ANGLE BETWEEN THE CENTER OF GRAVITIES ** |
| 893 |
! ! ** OF THREE NAMED GROUPS ** |
| 894 |
! ! ** ** |
| 895 |
! ! ** THE CONSTRAINT IS EXPRESSED AS A+B*R+0.5*R*C*R=0 ** |
| 896 |
! ! This makes heavy use of BONDANGLEDERIVS |
| 897 |
! ! ** ** |
| 898 |
! ! ****************************************************************** |
| 899 |
! IMPLICIT NONE |
| 900 |
! INTEGER(KINT) ,INTENT(IN) :: NAT |
| 901 |
! CHARACTER(*),INTENT(IN) :: GROUP1 ! NAME OF FIRST GROUP |
| 902 |
! CHARACTER(*),INTENT(IN) :: GROUP2 ! NAME OF SECOND GROUP |
| 903 |
! CHARACTER(*),INTENT(IN) :: GROUP3 ! NAME OF THIRD GROUP |
| 904 |
! REAL(KREAL) ,INTENT(OUT):: B(3,NAT) |
| 905 |
! REAL(KREAL) ,INTENT(IN) :: R0(3,NAT) |
| 906 |
! REAL(KREAL) :: RMASS(NAT) |
| 907 |
! LOGICAL(4) :: TMEMBER1(NAT) |
| 908 |
! LOGICAL(4) :: TMEMBER2(NAT) |
| 909 |
! LOGICAL(4) :: TMEMBER3(NAT) |
| 910 |
! REAL(KREAL) :: SUMMASS1,SUMMASS2, SUMMASS3 |
| 911 |
! REAL(KREAL) :: COG1(3) ! COG OF FIRST GROUP |
| 912 |
! REAL(KREAL) :: COG2(3) ! COG OF SECOND GROUP |
| 913 |
! REAL(KREAL) :: COG3(3) ! COG OF THIRD GROUP |
| 914 |
! REAL(KREAL) :: DCOG1(3,NAT), DCOG2(3,NAT), DCOG3(3,NAT) |
| 915 |
! REAL(KREAL) :: vecU(3), vecV(3) |
| 916 |
! REAL(KREAL) :: UU, VV, UV |
| 917 |
! INTEGER(KINT) :: I,J,IAT,IAT1,IAT2,JAT |
| 918 |
! REAL(KREAL) :: Pi |
| 919 |
! ! From BONDANGLEDERIVS |
| 920 |
! REAL(KREAL) :: D ! 1/SQRT(A*B) |
| 921 |
! REAL(KREAL) :: DUUDX(3,NAT) |
| 922 |
! REAL(KREAL) :: DVVDX(3,NAT) |
| 923 |
! REAL(KREAL) :: DUVDX(3,NAT) |
| 924 |
! REAL(KREAL) :: DDDX(3,NAT) |
| 925 |
! REAL(KREAL) :: DJDX(3,NAT) |
| 926 |
! REAL(KREAL) :: DVDX(3,NAT) |
| 927 |
! REAL(KREAL) :: DGDX(3,NAT) ! D(A*B)/DX |
| 928 |
! REAL(KREAL) :: AB,AB2N,V,PREFAC |
| 929 |
! REAL(KREAL) :: PHI,COSPHI,SINPHI |
| 930 |
! REAL(KREAL) :: DIVDX,AI |
| 931 |
|
| 932 |
|
| 933 |
! ! ****************************************************************** |
| 934 |
! CALL GROUPLIST_MEMBERS(GROUP1,TMEMBER1) |
| 935 |
! CALL GROUPLIST_MEMBERS(GROUP2,TMEMBER2) |
| 936 |
! CALL GROUPLIST_MEMBERS(GROUP3,TMEMBER3) |
| 937 |
! ! |
| 938 |
! ! ================================================================== |
| 939 |
! ! == CALCULATE CENTERS OF GRAVITY == |
| 940 |
! ! ================================================================== |
| 941 |
! SUMMASS1=0.D0 |
| 942 |
! SUMMASS2=0.D0 |
| 943 |
! SUMMASS3=0.D0 |
| 944 |
! COG1(:)=0.D0 |
| 945 |
! COG2(:)=0.D0 |
| 946 |
! COG3(:)=0.D0 |
| 947 |
! DO IAT=1,NAT |
| 948 |
! IF(TMEMBER1(IAT)) THEN |
| 949 |
! SUMMASS1=SUMMASS1+RMASS(IAT) |
| 950 |
! COG1(:)=COG1(:)+RMASS(IAT)*R0(:,IAT) |
| 951 |
! ENDIF |
| 952 |
! IF(TMEMBER2(IAT)) THEN |
| 953 |
! SUMMASS2=SUMMASS2+RMASS(IAT) |
| 954 |
! COG2(:)=COG2(:)+RMASS(IAT)*R0(:,IAT) |
| 955 |
! ENDIF |
| 956 |
! IF(TMEMBER3(IAT)) THEN |
| 957 |
! SUMMASS3=SUMMASS3+RMASS(IAT) |
| 958 |
! COG3(:)=COG3(:)+RMASS(IAT)*R0(:,IAT) |
| 959 |
! ENDIF |
| 960 |
|
| 961 |
! ENDDO |
| 962 |
! COG1(:)=COG1(:)/SUMMASS1 |
| 963 |
! COG2(:)=COG2(:)/SUMMASS2 |
| 964 |
! COG3(:)=COG3(:)/SUMMASS3 |
| 965 |
! ! |
| 966 |
! ! |
| 967 |
! vecU(:)=COG1(:)-COG2(:) |
| 968 |
! vecV(:)=COG3(:)-COG2(:) |
| 969 |
|
| 970 |
! UV=DOT_PRODUCT(vecU,vecV) |
| 971 |
! UU=DOT_PRODUCT(vecU,vecU) |
| 972 |
! VV=DOT_PRODUCT(vecV,vecV) |
| 973 |
! ! We now calculate the first derivatives of the COG vs the atomic |
| 974 |
! ! Coords... |
| 975 |
! DCOG1=0. |
| 976 |
! DCOG2=0. |
| 977 |
! DCOG3=0. |
| 978 |
! DO IAT=1,NAT |
| 979 |
! IF (TMEMBER1(IAT)) DCOG1(:,IAT)=RMASS(IAT)/SUMMASS1 |
| 980 |
! IF (TMEMBER2(IAT)) DCOG2(:,IAT)=RMASS(IAT)/SUMMASS2 |
| 981 |
! IF (TMEMBER3(IAT)) DCOG3(:,IAT)=RMASS(IAT)/SUMMASS3 |
| 982 |
! END DO |
| 983 |
! ! We now calculate the first derivatives of UU, VV, UV |
| 984 |
! DUUDX=0. |
| 985 |
! DVVDX=0. |
| 986 |
! DUVDX=0. |
| 987 |
! DO IAT=1,NAT |
| 988 |
! DUUDX(:,IAT)=2.D0*(COG1(:)-COG2(:))*(DCOG1(:,IAT)-DCOG2(:,IAT)) |
| 989 |
! DVVDX(:,IAT)=2.D0*(COG3(:)-COG2(:))*(DCOG3(:,IAT)-DCOG2(:,IAT)) |
| 990 |
! DUVDX(:,IAT)=(COG3(:)-COG2(:))*(DCOG1(:,IAT)-DCOG2(:,IAT)) + & |
| 991 |
! (DCOG3(:,IAT)-DCOG2(:,IAT))*(COG1(:)-COG2(:)) |
| 992 |
! END DO |
| 993 |
|
| 994 |
! ! WRITE(*,*) 'PFL DER COGANGLE' |
| 995 |
! ! WRITE(*,'(15(1X,F10.6))') DUUDX(:,:) |
| 996 |
! ! WRITE(*,'(15(1X,F10.6))') DVVDX(:,:) |
| 997 |
! ! WRITE(*,'(15(1X,F10.6))') DUVDX(:,:) |
| 998 |
|
| 999 |
|
| 1000 |
! ! We now go for the hard part: calculate Phi, dPhi/dx, d2Phi/dxidxj |
| 1001 |
! Pi=DACOS(-1.D0) |
| 1002 |
! AB=UU*VV |
| 1003 |
! D=SQRT(AB) |
| 1004 |
! COSPHI=UV/D !=COS(PHI) |
| 1005 |
! PHI=DACOS(COSPHI) |
| 1006 |
! ! WRITE(*,*) 'COGANGLE Phi=',Phi,Phi*180/Pi |
| 1007 |
! ! --- CALCULATE DERIVATIVE OF ARCCOS |
| 1008 |
! SINPHI=DSQRT(1.D0-COSPHI**2) |
| 1009 |
! V=-1.D0/SINPHI !=-SIN(PHI)=D(ACOS(PHI))/D(COSPHI) |
| 1010 |
! ! --- CALCULATE FIRST DERIVATIVES OF G=A*B |
| 1011 |
! DGDX(:,:)=DUUDX(:,:)*VV+DVVDX(:,:)*UU |
| 1012 |
! ! --- CALCULATE DDDX |
| 1013 |
! AB2N=0.5D0/D |
| 1014 |
! DDDX(:,:)=AB2N*DGDX(:,:) |
| 1015 |
! ! --- CALCULATE FIRST DERIVATIVES OF J = COS(PHI) |
| 1016 |
! PREFAC=1.D0/AB |
| 1017 |
! DJDX(:,:)=(DUVDX(:,:)*D-UV*DDDX(:,:))*PREFAC |
| 1018 |
! ! --- CALCULATE FIRST DERIVATIVE |
| 1019 |
! B(:,:)=DJDX(:,:)*V |
| 1020 |
|
| 1021 |
! END SUBROUTINE CONSTRAINTS_COGANG_DER |
| 1022 |
|
| 1023 |
! ! .................................................................. |
| 1024 |
! SUBROUTINE CONSTRAINTS_COGTORSION_DER(NAT,GROUP1,GROUP2, GROUP3,GROUP4, R0,RMAss,B) |
| 1025 |
! ! ****************************************************************** |
| 1026 |
! ! ** SET UP CONSTRAINT IN COORDINATE SPACE ** |
| 1027 |
! ! ** CONSTRAINT IS THE ANGLE BETWEEN THE CENTER OF GRAVITIES ** |
| 1028 |
! ! ** OF THREE NAMED GROUPS ** |
| 1029 |
! ! ** ** |
| 1030 |
! ! ** THE CONSTRAINT IS EXPRESSED AS A+B*R+0.5*R*C*R=0 ** |
| 1031 |
! ! This makes heavy use of BONDANGLEDERIVS |
| 1032 |
! ! ** ** |
| 1033 |
! ! ****************************************************************** |
| 1034 |
! IMPLICIT NONE |
| 1035 |
! INTEGER(KINT) ,INTENT(IN) :: NAT |
| 1036 |
! CHARACTER(*),INTENT(IN) :: GROUP1 ! NAME OF FIRST GROUP |
| 1037 |
! CHARACTER(*),INTENT(IN) :: GROUP2 ! NAME OF SECOND GROUP |
| 1038 |
! CHARACTER(*),INTENT(IN) :: GROUP3 ! NAME OF THIRD GROUP |
| 1039 |
! CHARACTER(*),INTENT(IN) :: GROUP4 ! NAME OF FOURTH GROUP |
| 1040 |
! REAL(KREAL) ,INTENT(OUT):: B(3,NAT) |
| 1041 |
! REAL(KREAL) ,INTENT(IN) :: R0(3,NAT) |
| 1042 |
! REAL(KREAL) :: RMASS(NAT) |
| 1043 |
! LOGICAL(4) :: TMEMBER1(NAT) |
| 1044 |
! LOGICAL(4) :: TMEMBER2(NAT) |
| 1045 |
! LOGICAL(4) :: TMEMBER3(NAT) |
| 1046 |
! LOGICAL(4) :: TMEMBER4(NAT) |
| 1047 |
! REAL(KREAL) :: SUMMASS1,SUMMASS2, SUMMASS3, SUMMASS4 |
| 1048 |
! REAL(KREAL) :: COG1(3) ! COG OF FIRST GROUP |
| 1049 |
! REAL(KREAL) :: COG2(3) ! COG OF SECOND GROUP |
| 1050 |
! REAL(KREAL) :: COG3(3) ! COG OF THIRD GROUP |
| 1051 |
! REAL(KREAL) :: COG4(3) ! COG OF FOURTH GROUP |
| 1052 |
! ! Even thought D COG(i)/DXj =0 (ie COG_x depends only on x-coordinates |
| 1053 |
! ! of the atoms, not on y or z), we store a 3,3*NAT matrix to make |
| 1054 |
! ! handling easier below |
| 1055 |
! REAL(KREAL) :: DCOG1(3,3,NAT), DCOG2(3,3,NAT), & |
| 1056 |
! DCOG3(3,3,NAT), DCOG4(3,3,NAT) |
| 1057 |
! REAL(KREAL) :: T(3), U(3), R(3), W(3), P(3), Q(3) |
| 1058 |
! REAL(KREAL) :: PP, QQ, PQ |
| 1059 |
! INTEGER(KINT) :: I,J,IAT,IAT1,IAT2,JAT |
| 1060 |
! REAL(KREAL) :: Pi, Phi |
| 1061 |
! ! From BONDANGLEDERIVS |
| 1062 |
! REAL(KREAL) :: D ! SQRT(PP*QQ) |
| 1063 |
! REAL(KREAL) :: DPDX(3,3,NAT) |
| 1064 |
! REAL(KREAL) :: DQDX(3,3,NAT) |
| 1065 |
! REAL(KREAL) :: DPPDX(3,NAT) |
| 1066 |
! REAL(KREAL) :: DQQDX(3,NAT) |
| 1067 |
! REAL(KREAL) :: DPQDX(3,NAT) |
| 1068 |
! REAL(KREAL) :: DDDX(3,NAT) |
| 1069 |
! REAL(KREAL) :: DJDX(3,NAT) ! D(C/D)/DX*D2 |
| 1070 |
! REAL(KREAL) :: DVDX(3,NAT) |
| 1071 |
! REAL(KREAL) :: DGDX(3,NAT) ! D(A*B)/DX |
| 1072 |
! REAL(KREAL) :: AB,AB2N,V,PREFAC,ABYB,ABYB2N |
| 1073 |
! REAL(KREAL) :: COSPHI,SINPHI |
| 1074 |
|
| 1075 |
|
| 1076 |
! ! ****************************************************************** |
| 1077 |
|
| 1078 |
! ! WRITE(*,*) 'ENTERING SET_COGTORSION' |
| 1079 |
! ! WRITE(*,*) 'G1:',TRIM(GROUP1),' G2:',TRIM(GROUP2),' G3:',TRIM(GROUP3),' G4:',TRIM(GROUP4) |
| 1080 |
|
| 1081 |
! ! ================================================================== |
| 1082 |
! ! == DETERMINE GROUPS AND ATOM-MASSES |
| 1083 |
! ! ================================================================== |
| 1084 |
|
| 1085 |
! CALL GROUPLIST_MEMBERS(GROUP1,TMEMBER1) |
| 1086 |
! CALL GROUPLIST_MEMBERS(GROUP2,TMEMBER2) |
| 1087 |
! CALL GROUPLIST_MEMBERS(GROUP3,TMEMBER3) |
| 1088 |
! CALL GROUPLIST_MEMBERS(GROUP4,TMEMBER4) |
| 1089 |
|
| 1090 |
! ! |
| 1091 |
! ! ================================================================== |
| 1092 |
! ! == CALCULATE CENTER OF GRAVITY FOR GROUPS |
| 1093 |
! ! ================================================================== |
| 1094 |
! SUMMASS1=0.D0 |
| 1095 |
! SUMMASS2=0.D0 |
| 1096 |
! SUMMASS3=0.D0 |
| 1097 |
! SUMMASS4=0.D0 |
| 1098 |
|
| 1099 |
! COG1=0.D0 |
| 1100 |
! COG2=0.D0 |
| 1101 |
! COG3=0.D0 |
| 1102 |
! COG4=0.D0 |
| 1103 |
|
| 1104 |
! DO IAT=1,NAT |
| 1105 |
! ! One atom can belong to many groups as we are looking at |
| 1106 |
! ! center of gravity of the groups |
| 1107 |
! IF (TMEMBER1(IAT)) THEN |
| 1108 |
! SUMMASS1=SUMMASS1+RMASS(IAT) |
| 1109 |
! COG1(:)=COG1(:)+RMASS(IAT)*R0(:,IAT) |
| 1110 |
! END IF |
| 1111 |
! IF (TMEMBER2(IAT)) THEN |
| 1112 |
! SUMMASS2=SUMMASS2+RMASS(IAT) |
| 1113 |
! COG2(:)=COG2(:)+RMASS(IAT)*R0(:,IAT) |
| 1114 |
! END IF |
| 1115 |
! IF (TMEMBER3(IAT)) THEN |
| 1116 |
! SUMMASS3=SUMMASS3+RMASS(IAT) |
| 1117 |
! COG3(:)=COG3(:)+RMASS(IAT)*R0(:,IAT) |
| 1118 |
! END IF |
| 1119 |
! IF (TMEMBER4(IAT)) THEN |
| 1120 |
! SUMMASS4=SUMMASS4+RMASS(IAT) |
| 1121 |
! COG4(:)=COG4(:)+RMASS(IAT)*R0(:,IAT) |
| 1122 |
! END IF |
| 1123 |
! ENDDO |
| 1124 |
|
| 1125 |
! COG1(:)=COG1(:)/SUMMASS1 |
| 1126 |
! COG2(:)=COG2(:)/SUMMASS2 |
| 1127 |
! COG3(:)=COG3(:)/SUMMASS3 |
| 1128 |
! COG4(:)=COG4(:)/SUMMASS4 |
| 1129 |
! T(:)=COG1(:)-COG2(:) |
| 1130 |
! U(:)=COG3(:)-COG2(:) |
| 1131 |
! R(:)=COG4(:)-COG3(:) |
| 1132 |
! W(:)=COG2(:)-COG3(:) |
| 1133 |
|
| 1134 |
! CALL VPRD(T,U,P) ! P=CROSS-PRODUCT(T,U) |
| 1135 |
! CALL VPRD(W,R,Q) |
| 1136 |
! PQ=DOT_PRODUCT(P,Q) |
| 1137 |
! PP=DOT_PRODUCT(P,P) |
| 1138 |
! QQ=DOT_PRODUCT(Q,Q) |
| 1139 |
! ABYB=PP*QQ |
| 1140 |
! D=SQRT(ABYB) |
| 1141 |
|
| 1142 |
! ABYB2N=0.5D0/D |
| 1143 |
! COSPHI=PQ/D |
| 1144 |
! Phi=DACOS(COSPHI) |
| 1145 |
! Pi=DACOS(-1.0D0) |
| 1146 |
! SINPHI=DSQRT(1.D0-(COSPHI)**2.D0) |
| 1147 |
|
| 1148 |
! ! --- CALCULATE DERIVATIVE OF ARCCOS |
| 1149 |
! IF (dabs(DABS(COSPHI)-1.d0) < 1.D-9) THEN |
| 1150 |
! WRITE(*,*) 'WARNING: DERIVATIVE OF TORSION AT ZERO AND PI IS |
| 1151 |
! &UNDEFINED!' |
| 1152 |
! V=0.D0 |
| 1153 |
! ELSE |
| 1154 |
! V=-1.D0/SINPHI |
| 1155 |
! ENDIF |
| 1156 |
|
| 1157 |
! ! WRITE(*,*) 'Phi et al',Phi,Phi*180./Pi,cosphi,sinphi,V |
| 1158 |
|
| 1159 |
! ! We now calculate the first derivatives of the COG vs the atomic |
| 1160 |
! ! Coords... |
| 1161 |
! DCOG1=0. |
| 1162 |
! DCOG2=0. |
| 1163 |
! DCOG3=0. |
| 1164 |
! DCOG4=0. |
| 1165 |
! DO IAT=1,NAT |
| 1166 |
! IF (TMEMBER1(IAT)) THEN |
| 1167 |
! DO J=1,3 |
| 1168 |
! DCOG1(J,J,IAT)=RMASS(IAT)/SUMMASS1 |
| 1169 |
! END DO |
| 1170 |
! END IF |
| 1171 |
! IF (TMEMBER2(IAT)) THEN |
| 1172 |
! DO J=1,3 |
| 1173 |
! DCOG2(J,J,IAT)=RMASS(IAT)/SUMMASS2 |
| 1174 |
! END DO |
| 1175 |
! END IF |
| 1176 |
! IF (TMEMBER3(IAT)) THEN |
| 1177 |
! DO J=1,3 |
| 1178 |
! DCOG3(J,J,IAT)=RMASS(IAT)/SUMMASS3 |
| 1179 |
! END DO |
| 1180 |
! END IF |
| 1181 |
! IF (TMEMBER4(IAT)) THEN |
| 1182 |
! DO J=1,3 |
| 1183 |
! DCOG4(J,J,IAT)=RMASS(IAT)/SUMMASS4 |
| 1184 |
! END DO |
| 1185 |
! END IF |
| 1186 |
! END DO |
| 1187 |
|
| 1188 |
! ! We now calculate the first derivatives of P, Q |
| 1189 |
! DPDX=0. |
| 1190 |
! DQDX=0. |
| 1191 |
! DO I=1,NAT |
| 1192 |
! DO J=1,3 |
| 1193 |
! DPDX(1,J,I)=(DCOG1(2,J,I)-DCOG2(2,J,I))*(COG3(3)-COG2(3)) & |
| 1194 |
! & +(COG1(2)-COG2(2))*(DCOG3(3,J,I)-DCOG2(3,J,I)) & |
| 1195 |
! & -(DCOG1(3,J,I)-DCOG2(3,J,I))*(COG3(2)-COG2(2)) & |
| 1196 |
! & -(COG1(3)-COG2(3))*(DCOG3(2,J,I)-DCOG2(2,J,I)) |
| 1197 |
! DPDX(2,J,I)=(DCOG1(3,J,I)-DCOG2(3,J,I))*(COG3(1)-COG2(1)) & |
| 1198 |
! & +(COG1(3)-COG2(3))*(DCOG3(1,J,I)-DCOG2(1,J,I)) & |
| 1199 |
! & -(DCOG1(1,J,I)-DCOG2(1,J,I))*(COG3(3)-COG2(3)) & |
| 1200 |
! & -( COG1(1)-COG2(1))*(DCOG3(3,J,I)-DCOG2(3,J,I)) |
| 1201 |
! DPDX(3,J,I)=(DCOG1(1,J,I)-DCOG2(1,J,I))*(COG3(2)-COG2(2)) & |
| 1202 |
! & +(COG1(1)-COG2(1))*(DCOG3(2,J,I)-DCOG2(2,J,I)) & |
| 1203 |
! & -(DCOG1(2,J,I)-DCOG2(2,J,I))*(COG3(1)-COG2(1)) & |
| 1204 |
! & -(COG1(2)-COG2(2))*(DCOG3(1,J,I)-DCOG2(1,J,I)) |
| 1205 |
! DQDX(1,J,I)=(DCOG2(2,J,I)-DCOG3(2,J,I))*(COG4(3)-COG3(3)) & |
| 1206 |
! & +(COG2(2)-COG3(2))*(DCOG4(3,J,I)-DCOG3(3,J,I)) & |
| 1207 |
! & -(DCOG2(3,J,I)-DCOG3(3,J,I))*(COG4(2)-COG3(2)) & |
| 1208 |
! & -(COG2(3)-COG3(3))*(DCOG4(2,J,I)-DCOG3(2,J,I)) |
| 1209 |
! DQDX(2,J,I)=(DCOG2(3,J,I)-DCOG3(3,J,I))*(COG4(1)-COG3(1)) & |
| 1210 |
! & +(COG2(3)-COG3(3))*(DCOG4(1,J,I)-DCOG3(1,J,I)) & |
| 1211 |
! & -(DCOG2(1,J,I)-DCOG3(1,J,I))*(COG4(3)-COG3(3)) & |
| 1212 |
! & -( COG2(1)-COG3(1))*(DCOG4(3,J,I)-DCOG3(3,J,I)) |
| 1213 |
! DQDX(3,J,I)=(DCOG2(1,J,I)-DCOG3(1,J,I))*(COG4(2)-COG3(2)) & |
| 1214 |
! & +(COG2(1)-COG3(1))*(DCOG4(2,J,I)-DCOG3(2,J,I)) & |
| 1215 |
! & -(DCOG2(2,J,I)-DCOG3(2,J,I))*(COG4(1)-COG3(1)) & |
| 1216 |
! & -(COG2(2)-COG3(2))*(DCOG4(1,J,I)-DCOG3(1,J,I)) |
| 1217 |
|
| 1218 |
! END DO |
| 1219 |
! END DO |
| 1220 |
|
| 1221 |
|
| 1222 |
! ! WRITE(*,*) 'DP/DX(1) ' |
| 1223 |
! ! WRITE(*,'(1X,12(F9.5,1X))') DPDX(1,1:3,5:8) |
| 1224 |
! ! WRITE(*,*) 'DP/DX(2) ' |
| 1225 |
! ! WRITE(*,'(1X,12(F9.5,1X))') DPDX(2,1:3,5:8) |
| 1226 |
! ! WRITE(*,*) 'DP/DX(3) ' |
| 1227 |
! ! WRITE(*,'(1X,12(F9.5,1X))') DPDX(3,1:3,5:8) |
| 1228 |
! ! WRITE(*,*) 'DQ/DX(1) ' |
| 1229 |
! ! WRITE(*,'(1X,12(F9.5,1X))') DQDX(1,1:3,5:8) |
| 1230 |
! ! WRITE(*,*) 'DQ/DX(2) ' |
| 1231 |
! ! WRITE(*,'(1X,12(F9.5,1X))') DQDX(2,1:3,5:8) |
| 1232 |
! ! WRITE(*,*) 'DQ/DX(3) ' |
| 1233 |
! ! WRITE(*,'(1X,12(F9.5,1X))') DQDX(3,1:3,5:8) |
| 1234 |
|
| 1235 |
! ! We now calculate the first derivatives of PP, QQ and PQ and DD/DX*2D |
| 1236 |
|
| 1237 |
! DPPDX=0. |
| 1238 |
! DQQDX=0. |
| 1239 |
! DPQDX=0. |
| 1240 |
! PREFAC=1.d0/ABYB |
| 1241 |
! DO IAT=1,NAT |
| 1242 |
! DO J=1,3 |
| 1243 |
! DPPDX(J,IAT)=2.D0*(P(1)*DPDX(1,J,IAT)+P(2)*DPDX(2,J,IAT)+ |
| 1244 |
! & P(3)*DPDX(3,J,IAT)) |
| 1245 |
! DQQDX(J,IAT)=2.D0*(Q(1)*DQDX(1,J,IAT)+Q(2)*DQDX(2,J,IAT)+ |
| 1246 |
! & Q(3)*DQDX(3,J,IAT)) |
| 1247 |
! DPQDX(J,IAT)=P(1)*DQDX(1,J,IAT)+DPDX(1,J,IAT)*Q(1) |
| 1248 |
! & +P(2)*DQDX(2,J,IAT)+DPDX(2,J,IAT)*Q(2) |
| 1249 |
! & +P(3)*DQDX(3,J,IAT)+DPDX(3,J,IAT)*Q(3) |
| 1250 |
! DGDX(J,IAT)=DPPDX(J,IAT)*QQ+PP*DQQDX(J,IAT) |
| 1251 |
! DDDX(J,IAT)=DGDX(J,IAT)*ABYB2N |
| 1252 |
! DJDX(J,IAT)=(DPQDX(J,IAT)*D-PQ*DDDX(J,IAT))*PREFAC |
| 1253 |
! B(J,IAT)=DJDX(J,IAT)*V |
| 1254 |
! END DO |
| 1255 |
! END DO |
| 1256 |
|
| 1257 |
! END SUBROUTINE CONSTRAINTS_COGTORSION_DER |
| 1258 |
|
| 1259 |
|
| 1260 |
! ! .................................................................. |
| 1261 |
! SUBROUTINE CONSTRAINTS_COGDIFF_DER(NAT,GROUP1,GROUP2, |
| 1262 |
! & GROUP3,R0,RMAss,B) |
| 1263 |
! ! ****************************************************************** |
| 1264 |
! ! ** SET UP CONSTRAINT IN COORDINATE SPACE ** |
| 1265 |
! ! ** CONSTRAINT IS THE DIFFERENCE BETWEEN THE DISTANCES BETWEEN ** |
| 1266 |
! ! ** THE CENTER OF GRAVITIES OF THREE NAMED GROUPS ** |
| 1267 |
! ! ** ** |
| 1268 |
! ! ** THE CONSTRAINT IS EXPRESSED AS A+B*R+0.5*R*C*R=0 ** |
| 1269 |
! ! ** ** |
| 1270 |
! ! ****************************************************************** |
| 1271 |
! IMPLICIT NONE |
| 1272 |
! INTEGER(KINT) ,INTENT(IN) :: NAT |
| 1273 |
! CHARACTER(*),INTENT(IN) :: GROUP1 ! NAME OF FIRST GROUP |
| 1274 |
! CHARACTER(*),INTENT(IN) :: GROUP2 ! NAME OF SECOND GROUP |
| 1275 |
! CHARACTER(*),INTENT(IN) :: GROUP3 ! NAME OF THIRD GROUP |
| 1276 |
! REAL(KREAL) ,INTENT(OUT):: B(3,NAT) |
| 1277 |
! REAL(KREAL) ,INTENT(IN) :: R0(3,NAT) |
| 1278 |
! REAL(KREAL) ,INTENT(IN) :: RMASS(NAT) |
| 1279 |
! LOGICAL(4) :: TMEMBER1(NAT) |
| 1280 |
! LOGICAL(4) :: TMEMBER2(NAT) |
| 1281 |
! LOGICAL(4) :: TMEMBER3(NAT) |
| 1282 |
! REAL(KREAL) :: SUMMASS1,SUMMASS2, SUMMASS3 |
| 1283 |
! REAL(KREAL) :: COG1(3) ! COG OF FIRST GROUP |
| 1284 |
! REAL(KREAL) :: COG2(3) ! COG OF SECOND GROUP |
| 1285 |
! REAL(KREAL) :: COG3(3) ! COG OF THIRD GROUP |
| 1286 |
! REAL(KREAL) :: DCOG1(3,NAT), DCOG2(3,NAT), DCOG3(3,NAT) |
| 1287 |
! REAL(KREAL) :: vecU(3), vecV(3) |
| 1288 |
! REAL(KREAL) :: UU, VV, UV |
| 1289 |
! INTEGER(KINT) :: I,J,IAT,IAT1,IAT2,JAT |
| 1290 |
! REAL(KREAL) :: Pi |
| 1291 |
! ! From BONDANGLEDERIVS |
| 1292 |
! REAL(KREAL) :: D1,D2 |
| 1293 |
! REAL(KREAL) :: DUUDX(3,NAT) |
| 1294 |
! REAL(KREAL) :: DVVDX(3,NAT) |
| 1295 |
! REAL(KREAL) :: DUVDX(3,NAT) |
| 1296 |
! REAL(KREAL) :: DDDX(3,NAT) |
| 1297 |
! REAL(KREAL) :: DJDX(3,NAT) |
| 1298 |
! REAL(KREAL) :: DVDX(3,NAT) |
| 1299 |
! REAL(KREAL) :: DGDX(3,NAT) ! D(A*B)/DX |
| 1300 |
! REAL(KREAL) :: DIDJ(3,NAT,3,NAT), DI(3,NAT) |
| 1301 |
! REAL(KREAL) :: AB,AB2N,V,PREFAC |
| 1302 |
! REAL(KREAL) :: PHI,COSPHI,SINPHI |
| 1303 |
! REAL(KREAL) :: DIVDX,AI |
| 1304 |
|
| 1305 |
|
| 1306 |
! ! ****************************************************************** |
| 1307 |
|
| 1308 |
! CALL GROUPLIST_MEMBERS(GROUP1,TMEMBER1) |
| 1309 |
! CALL GROUPLIST_MEMBERS(GROUP2,TMEMBER2) |
| 1310 |
! CALL GROUPLIST_MEMBERS(GROUP3,TMEMBER3) |
| 1311 |
! ! |
| 1312 |
! ! ================================================================== |
| 1313 |
! ! == CALCULATE CENTERS OF GRAVITY == |
| 1314 |
! ! ================================================================== |
| 1315 |
! SUMMASS1=0.D0 |
| 1316 |
! SUMMASS2=0.D0 |
| 1317 |
! SUMMASS3=0.D0 |
| 1318 |
! COG1(:)=0.D0 |
| 1319 |
! COG2(:)=0.D0 |
| 1320 |
! COG3(:)=0.D0 |
| 1321 |
! DO IAT=1,NAT |
| 1322 |
! IF(TMEMBER1(IAT)) THEN |
| 1323 |
! SUMMASS1=SUMMASS1+RMASS(IAT) |
| 1324 |
! COG1(:)=COG1(:)+RMASS(IAT)*R0(:,IAT) |
| 1325 |
! ENDIF |
| 1326 |
! IF(TMEMBER2(IAT)) THEN |
| 1327 |
! SUMMASS2=SUMMASS2+RMASS(IAT) |
| 1328 |
! COG2(:)=COG2(:)+RMASS(IAT)*R0(:,IAT) |
| 1329 |
! ENDIF |
| 1330 |
! IF(TMEMBER3(IAT)) THEN |
| 1331 |
! SUMMASS3=SUMMASS3+RMASS(IAT) |
| 1332 |
! COG3(:)=COG3(:)+RMASS(IAT)*R0(:,IAT) |
| 1333 |
! ENDIF |
| 1334 |
|
| 1335 |
! ENDDO |
| 1336 |
! COG1(:)=COG1(:)/SUMMASS1 |
| 1337 |
! COG2(:)=COG2(:)/SUMMASS2 |
| 1338 |
! COG3(:)=COG3(:)/SUMMASS3 |
| 1339 |
! ! |
| 1340 |
! ! |
| 1341 |
! vecU(:)=COG1(:)-COG2(:) |
| 1342 |
! vecV(:)=COG3(:)-COG2(:) |
| 1343 |
|
| 1344 |
! UU=DOT_PRODUCT(vecU,vecU) |
| 1345 |
! VV=DOT_PRODUCT(vecV,vecV) |
| 1346 |
! ! We now calculate the first derivatives of the COG vs the atomic |
| 1347 |
! ! Coords... |
| 1348 |
! DCOG1=0. |
| 1349 |
! DCOG2=0. |
| 1350 |
! DCOG3=0. |
| 1351 |
! DO IAT=1,NAT |
| 1352 |
! IF (TMEMBER1(IAT)) DCOG1(:,IAT)=RMASS(IAT)/SUMMASS1 |
| 1353 |
! IF (TMEMBER2(IAT)) DCOG2(:,IAT)=RMASS(IAT)/SUMMASS2 |
| 1354 |
! IF (TMEMBER3(IAT)) DCOG3(:,IAT)=RMASS(IAT)/SUMMASS3 |
| 1355 |
! END DO |
| 1356 |
! ! We now calculate the first derivatives of UU, VV |
| 1357 |
! DUUDX=0. |
| 1358 |
! DVVDX=0. |
| 1359 |
! DO IAT=1,NAT |
| 1360 |
! DUUDX(:,IAT)=2.D0*(COG1(:)-COG2(:))*(DCOG1(:,IAT)-DCOG2(:,IAT)) |
| 1361 |
! DVVDX(:,IAT)=2.D0*(COG3(:)-COG2(:))*(DCOG3(:,IAT)-DCOG2(:,IAT)) |
| 1362 |
! END DO |
| 1363 |
! ! WRITE(*,*) 'PFL DER COGDIFF' |
| 1364 |
! ! WRITE(*,'(15(1X,F10.6))') DUUDX(:,:) |
| 1365 |
! ! WRITE(*,'(15(1X,F10.6))') DVVDX(:,:) |
| 1366 |
|
| 1367 |
! ! We now use the fact that Sigma=sqrt(UU) - sqrt(VV) to calculate the |
| 1368 |
! ! first derivatives of Sigma along R |
| 1369 |
|
| 1370 |
! ! Calculate the first derivatives and second derivatives. |
| 1371 |
! D1=dsqrt(UU) |
| 1372 |
! D2=dsqrt(VV) |
| 1373 |
! B(:,:)=0.5d0*( DUUDX(:,:)/D1 - DVVDX(:,:)/D2 ) |
| 1374 |
|
| 1375 |
! END SUBROUTINE CONSTRAINTS_COGDIFF_DER |
| 1376 |
|