root / src / egrad_test.f90 @ 7
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| 1 | 1 | equemene | SUBROUTINE egrad_test(nat,e,geom,grad) |
|---|---|---|---|
| 2 | 1 | equemene | ! This program reads cartesian coordinates from the file Ext.in |
| 3 | 1 | equemene | ! and print the energy (in au) and gradient (in au/Ang) in the file Ext.out |
| 4 | 1 | equemene | ! format D25.15 |
| 5 | 1 | equemene | |
| 6 | 1 | equemene | IMPLICIT NONE |
| 7 | 1 | equemene | integer, parameter :: KINT = kind(1) |
| 8 | 1 | equemene | integer, parameter :: KREAL = kind(1.0d0) |
| 9 | 1 | equemene | |
| 10 | 1 | equemene | INTEGER(KINT), INTENT(IN) :: Nat |
| 11 | 1 | equemene | REAL(KREAL), INTENT(OUT) :: E,grad(Nat*3) |
| 12 | 1 | equemene | REAL(KREAL), INTENT(IN) :: Geom(Nat,3) |
| 13 | 1 | equemene | |
| 14 | 1 | equemene | ! Bohr --> Angstr |
| 15 | 1 | equemene | real(KREAL), parameter :: BOHR = 0.52917726D+00 |
| 16 | 1 | equemene | ! |
| 17 | 1 | equemene | ! Parameters to define the surface |
| 18 | 1 | equemene | INTEGER(KINT), DIMENSION(6), PARAMETER :: IECOEF = (/-1,9,-45,45,-9,1/) |
| 19 | 1 | equemene | INTEGER(KINT), DIMENSION(6), PARAMETER :: ISCOEF = (/-3,-2,-1,1,2,3/) |
| 20 | 1 | equemene | REAL(KREAL), PARAMETER :: hh=0.001d0 |
| 21 | 1 | equemene | |
| 22 | 1 | equemene | ! Variables |
| 23 | 1 | equemene | INTEGER(KINT) :: i,j,iat,jat |
| 24 | 1 | equemene | REAL(KREAL), ALLOCATABLE :: Xyztmp(:,:),GradTmp(:,:) |
| 25 | 1 | equemene | REAL(KREAL) :: xp,yp |
| 26 | 1 | equemene | |
| 27 | 1 | equemene | CHARACTER(132) :: Line |
| 28 | 1 | equemene | LOGICAL :: Debug |
| 29 | 1 | equemene | |
| 30 | 1 | equemene | real(KREAL), parameter :: zero = 0.0_KREAL, one = 1.0_KREAL |
| 31 | 1 | equemene | REAL(KREAL), external :: Exyz |
| 32 | 1 | equemene | |
| 33 | 1 | equemene | |
| 34 | 1 | equemene | INTERFACE |
| 35 | 1 | equemene | function valid(string) result (isValid) |
| 36 | 1 | equemene | CHARACTER(*), intent(in) :: string |
| 37 | 1 | equemene | logical :: isValid |
| 38 | 1 | equemene | END function VALID |
| 39 | 1 | equemene | |
| 40 | 1 | equemene | END INTERFACE |
| 41 | 1 | equemene | |
| 42 | 1 | equemene | debug=valid('egrad_test')
|
| 43 | 1 | equemene | |
| 44 | 1 | equemene | if (debug) WRITE(*,*) '================ Entering Egrad_test ===================' |
| 45 | 1 | equemene | if (debug) THEN |
| 46 | 1 | equemene | WRITE(*,*) "Cartesian Geometry" |
| 47 | 1 | equemene | DO I=1,Nat |
| 48 | 1 | equemene | WRITE(*,'(1X,I5,3(1X,F12.6))') I,Geom(i,1:3) |
| 49 | 1 | equemene | END DO |
| 50 | 1 | equemene | END IF |
| 51 | 1 | equemene | |
| 52 | 1 | equemene | ALLOCATE(XyZTmp(Nat,3),GradTmp(Nat,3)) |
| 53 | 1 | equemene | |
| 54 | 1 | equemene | e=Exyz(nat,Geom) |
| 55 | 1 | equemene | |
| 56 | 1 | equemene | ! We now calculate the gradients using numerical derivatives |
| 57 | 1 | equemene | Grad=0.d0 |
| 58 | 1 | equemene | GradTmp=0.d0 |
| 59 | 1 | equemene | do iat=1,3 |
| 60 | 1 | equemene | do jat=1,nat |
| 61 | 1 | equemene | xyztmp=geom |
| 62 | 1 | equemene | do i=1,6 |
| 63 | 1 | equemene | xyztmp(jat,iat)=geom(jat,iat)+ISCoef(i)*hh |
| 64 | 1 | equemene | gradTmp(jat,iat)=gradTmp(jat,iat)+IECoef(i)*Exyz(nat,xyztmp) |
| 65 | 1 | equemene | end do |
| 66 | 1 | equemene | end do |
| 67 | 1 | equemene | end do |
| 68 | 1 | equemene | gradTmp=gradTmp/(60.*hh) |
| 69 | 1 | equemene | do iat=1,nat |
| 70 | 1 | equemene | grad(3*iat-2:3*iat)=gradTmp(iat,1:3) |
| 71 | 1 | equemene | end do |
| 72 | 1 | equemene | |
| 73 | 1 | equemene | if (debug) THEN |
| 74 | 1 | equemene | WRITE(*,*) "Cartesian gradient GradTmp" |
| 75 | 1 | equemene | DO I=1,Nat |
| 76 | 1 | equemene | WRITE(*,'(1X,I5,3(1X,F12.6))') I,Gradtmp(i,1:3) |
| 77 | 1 | equemene | END DO |
| 78 | 1 | equemene | WRITE(*,*) "Cartesian gradient Grad" |
| 79 | 1 | equemene | WRITE(*,'(50(1X,F12.6))') Grad |
| 80 | 1 | equemene | |
| 81 | 1 | equemene | END IF |
| 82 | 1 | equemene | |
| 83 | 1 | equemene | |
| 84 | 1 | equemene | deallocate(xyztmp,gradTmp) |
| 85 | 1 | equemene | |
| 86 | 1 | equemene | |
| 87 | 1 | equemene | if (debug) WRITE(*,*) '================ Exiting Egrad_test ===================' |
| 88 | 1 | equemene | |
| 89 | 1 | equemene | ! ====================================================================== |
| 90 | 1 | equemene | end |
| 91 | 1 | equemene | |
| 92 | 1 | equemene | |
| 93 | 1 | equemene | |
| 94 | 1 | equemene | function Exyz(natoms,Xyz) |
| 95 | 1 | equemene | |
| 96 | 1 | equemene | use Path_module, only : order |
| 97 | 1 | equemene | |
| 98 | 1 | equemene | IMPLICIT NONE |
| 99 | 1 | equemene | integer, parameter :: KINT = kind(1) |
| 100 | 1 | equemene | integer, parameter :: KREAL = kind(1.0d0) |
| 101 | 1 | equemene | |
| 102 | 1 | equemene | |
| 103 | 1 | equemene | INTEGER(KINT) ,INTENT(IN) :: natoms |
| 104 | 1 | equemene | REAL(KREAL) ,INTENT(IN) :: Xyz(natoms,3) |
| 105 | 1 | equemene | REAL(KREAL) :: Exyz |
| 106 | 1 | equemene | |
| 107 | 1 | equemene | INTEGER(KINT) :: i |
| 108 | 1 | equemene | REAL(KREAL) :: dCH,dNH,dCN |
| 109 | 1 | equemene | |
| 110 | 1 | equemene | real(KREAL) :: autoA,autoeV |
| 111 | 1 | equemene | parameter (autoA=0.52917715d0) |
| 112 | 1 | equemene | parameter (autoeV=27.21183d0) |
| 113 | 1 | equemene | |
| 114 | 1 | equemene | |
| 115 | 1 | equemene | real(KREAL) :: Q(3) |
| 116 | 1 | equemene | real(KREAL) :: TT,gR,pR |
| 117 | 1 | equemene | |
| 118 | 1 | equemene | real(KREAL) :: mB,mC,mH |
| 119 | 1 | equemene | real(KREAL) :: T,RN,RC,r1,r2,r3 |
| 120 | 1 | equemene | |
| 121 | 1 | equemene | real(KREAL) :: Z1,Z12,V1 |
| 122 | 1 | equemene | real(KREAL) :: Z2,Z22,V2 |
| 123 | 1 | equemene | real(KREAL) :: Z3,Z32,V3 |
| 124 | 1 | equemene | |
| 125 | 1 | equemene | real(KREAL) :: S1,S2,S3,S12,S22,S32,POLY |
| 126 | 1 | equemene | real(KREAL) :: E1,E2,E3,HY1,HY2,HY3,SWITCH,V123 |
| 127 | 1 | equemene | |
| 128 | 1 | equemene | LOGICAL :: Debug |
| 129 | 1 | equemene | LOGICAL, SAVE :: First=.TRUE. |
| 130 | 1 | equemene | |
| 131 | 1 | equemene | INTERFACE |
| 132 | 1 | equemene | function valid(string) result (isValid) |
| 133 | 1 | equemene | CHARACTER(*), intent(in) :: string |
| 134 | 1 | equemene | logical :: isValid |
| 135 | 1 | equemene | END function VALID |
| 136 | 1 | equemene | |
| 137 | 1 | equemene | END INTERFACE |
| 138 | 1 | equemene | |
| 139 | 1 | equemene | debug=valid('exyz')
|
| 140 | 1 | equemene | |
| 141 | 1 | equemene | |
| 142 | 1 | equemene | |
| 143 | 1 | equemene | dCN=0. |
| 144 | 1 | equemene | dCH=0. |
| 145 | 1 | equemene | dNH=0. |
| 146 | 1 | equemene | do i=1,3 |
| 147 | 1 | equemene | dCN=dCN+(xyz(Order(3),i)-xyz(order(2),i))**2 |
| 148 | 1 | equemene | dCH=dCH+(xyz(order(1),i)-xyz(order(2),i))**2 |
| 149 | 1 | equemene | dNH=dNH+(xyz(order(1),i)-xyz(order(3),i))**2 |
| 150 | 1 | equemene | end do |
| 151 | 1 | equemene | R1=sqrt(dCH) |
| 152 | 1 | equemene | R2=sqrt(dCN) |
| 153 | 1 | equemene | R3=sqrt(dNH) |
| 154 | 1 | equemene | |
| 155 | 1 | equemene | IF (debug.AND.First) THEN |
| 156 | 1 | equemene | WRITE(*,*) "Exyz in Test, dCH,dCN,dNH:",R1,R2,R3 |
| 157 | 1 | equemene | END IF |
| 158 | 1 | equemene | |
| 159 | 1 | equemene | ! R1=R1*autoA |
| 160 | 1 | equemene | ! R2=R2*autoA |
| 161 | 1 | equemene | ! R3=R3*autoA |
| 162 | 1 | equemene | |
| 163 | 1 | equemene | !.....CH |
| 164 | 1 | equemene | Z1=R1-1.0823 |
| 165 | 1 | equemene | Z12=Z1*Z1 |
| 166 | 1 | equemene | V1=-2.8521*(1.0+5.5297*Z1+8.7166*Z12+5.3082*Z1*Z12)*dexp(-5.5297*Z1) |
| 167 | 1 | equemene | !.....CN |
| 168 | 1 | equemene | Z2=R2-1.1718 |
| 169 | 1 | equemene | Z22=Z2*Z2 |
| 170 | 1 | equemene | V2=-7.9282*(1.0+5.2448*Z2+7.3416*Z22+4.9785*Z2*Z22)*dexp(-5.2448*Z2) |
| 171 | 1 | equemene | !.....NH |
| 172 | 1 | equemene | Z3=R3-1.0370 |
| 173 | 1 | equemene | Z32=Z3*Z3 |
| 174 | 1 | equemene | V3=-3.9938*(1.0+3.0704*Z3)*dexp(-3.0704*Z3) |
| 175 | 1 | equemene | |
| 176 | 1 | equemene | ! write(6,*) v1,v2,v3 |
| 177 | 1 | equemene | |
| 178 | 1 | equemene | !.....THREE BODY TERMS |
| 179 | 1 | equemene | Z1=R1-1.9607 |
| 180 | 1 | equemene | Z2=R2-2.2794 |
| 181 | 1 | equemene | Z3=R3-1.8687 |
| 182 | 1 | equemene | S1=0.4436*Z1+0.6091*Z2+0.6575*Z3 |
| 183 | 1 | equemene | S2=-.8941*Z1+0.2498*Z2+0.3718*Z3 |
| 184 | 1 | equemene | S3=0.0622*Z1-0.7527*Z2+0.6554*Z3 |
| 185 | 1 | equemene | |
| 186 | 1 | equemene | S12=S1*S1 |
| 187 | 1 | equemene | S22=S2*S2 |
| 188 | 1 | equemene | S32=S3*S3 |
| 189 | 1 | equemene | POLY=-3.0578*(1.0+1.9076*S1-0.5008*S2-0.0149*S3+0.6695*S12 & |
| 190 | 1 | equemene | -1.3535*S22-1.0501*S32+0.2698*S1*S2-1.1120*S1*S3 & |
| 191 | 1 | equemene | +1.9310*S2*S3-0.0877*S1*S12+0.0044*S2*S22+0.0700 & |
| 192 | 1 | equemene | *S3*S32+0.0898*S12*S2-1.0186*S1*S22-0.0911*S12 & |
| 193 | 1 | equemene | *S3+0.0017*S1*S32+0.4567*S22*S3-0.8840*S2*S32 & |
| 194 | 1 | equemene | +0.3333*S1*S2*S3-0.0367*S12*S12+0.4821*S22*S22 & |
| 195 | 1 | equemene | +0.2564*S32*S32-0.0017*S12*S1*S2-0.2278*S12*S22 & |
| 196 | 1 | equemene | -0.1287*S1*S2*S22+0.1759*S1*S12*S3-0.0399*S12*S32 & |
| 197 | 1 | equemene | -0.1447*S1*S3*S32-0.3147*S2*S22*S3+0.1233*S22*S32 & |
| 198 | 1 | equemene | +0.3161*S2*S3*S32+0.0919*S12*S2*S3-0.0954*S1*S22*S3 & |
| 199 | 1 | equemene | +0.1778*S1*S2*S32-0.1892*S22*S22*S2) |
| 200 | 1 | equemene | |
| 201 | 1 | equemene | |
| 202 | 1 | equemene | E1=dexp(3.9742*Z1/2.) |
| 203 | 1 | equemene | E2=dexp(4.3688*Z2/2.) |
| 204 | 1 | equemene | E3=dexp(1.5176*Z3/2.) |
| 205 | 1 | equemene | HY1=(E1-1.0/E1)/(E1+1.0/E1) |
| 206 | 1 | equemene | HY2=(E2-1.0/E2)/(E2+1.0/E2) |
| 207 | 1 | equemene | HY3=(E3-1.0/E3)/(E3+1.0/E3) |
| 208 | 1 | equemene | SWITCH=(1.0-HY1)*(1.0-HY2)*(1.0-HY3) |
| 209 | 1 | equemene | V123=SWITCH*POLY |
| 210 | 1 | equemene | |
| 211 | 1 | equemene | ! write(6,*) v123,V1+V2+V3+V123 |
| 212 | 1 | equemene | |
| 213 | 1 | equemene | Exyz=(V1+V2+V3+V123)/autoeV |
| 214 | 1 | equemene | |
| 215 | 1 | equemene | First=.FALSE. |
| 216 | 1 | equemene | |
| 217 | 1 | equemene | return |
| 218 | 1 | equemene | end function Exyz |
| 219 | 1 | equemene | |
| 220 | 1 | equemene | function Exyz2(natoms,Xyz) |
| 221 | 1 | equemene | |
| 222 | 1 | equemene | IMPLICIT NONE |
| 223 | 1 | equemene | integer, parameter :: KINT = kind(1) |
| 224 | 1 | equemene | integer, parameter :: KREAL = kind(1.0d0) |
| 225 | 1 | equemene | |
| 226 | 1 | equemene | |
| 227 | 1 | equemene | INTEGER(KINT) ,INTENT(IN) :: natoms |
| 228 | 1 | equemene | REAL(KREAL) ,INTENT(IN) :: Xyz(natoms,3) |
| 229 | 1 | equemene | REAL(KREAL) :: Exyz |
| 230 | 1 | equemene | |
| 231 | 1 | equemene | INTEGER(KINT) :: i,j,iat,jat |
| 232 | 1 | equemene | REAL(KREAL) :: Exyz2 |
| 233 | 1 | equemene | |
| 234 | 1 | equemene | real(KREAL) :: autoA,autoeV |
| 235 | 1 | equemene | parameter (autoA=0.52917715d0) |
| 236 | 1 | equemene | parameter (autoeV=27.21183d0) |
| 237 | 1 | equemene | |
| 238 | 1 | equemene | |
| 239 | 1 | equemene | real(KREAL) :: Q(3) |
| 240 | 1 | equemene | real(KREAL) :: TT,gR,pR |
| 241 | 1 | equemene | |
| 242 | 1 | equemene | real(KREAL) :: mB,mC,mH |
| 243 | 1 | equemene | real(KREAL) :: T,RN,RC,r1,r2,r3 |
| 244 | 1 | equemene | |
| 245 | 1 | equemene | real(KREAL) :: Z1,Z12,V1 |
| 246 | 1 | equemene | real(KREAL) :: Z2,Z22,V2 |
| 247 | 1 | equemene | real(KREAL) :: Z3,Z32,V3 |
| 248 | 1 | equemene | |
| 249 | 1 | equemene | real(KREAL) :: S1,S2,S3,S12,S22,S32,POLY |
| 250 | 1 | equemene | real(KREAL) :: E1,E2,E3,HY1,HY2,HY3,SWITCH,V123 |
| 251 | 1 | equemene | |
| 252 | 1 | equemene | Exyz=0. |
| 253 | 1 | equemene | do jat=1,natoms |
| 254 | 1 | equemene | do iat=1,3 |
| 255 | 1 | equemene | Exyz=Exyz+(3*iat-3+jat)*xyz(jat,iat)**2 |
| 256 | 1 | equemene | end do |
| 257 | 1 | equemene | end do |
| 258 | 1 | equemene | |
| 259 | 1 | equemene | Exyz2=Exyz |
| 260 | 1 | equemene | |
| 261 | 1 | equemene | return |
| 262 | 1 | equemene | end function Exyz2 |