1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
|
Subroutine projec_FC(Coords, Hess, AtmMass, Grad, Hess_project,
& Work, Threshold, Nreals, Move_CMass,
& Proj_rots, Proj_grads)
C
Implicit Double Precision (A-H, O-Z)
C
Double Precision MO_Inertia(3,3)
Logical Proj_rots, Proj_grads, Move_CMass
Integer L_Index, R_Index
C
Dimension Coords(3*Nreals), Grad(3*Nreals), AtmMass(Nreals),
& Hess(3*Nreals, 3*Nreals), Hess_Project(3*Nreals,
& 3*Nreals), Work(3*Nreals, 3*Nreals), Asym_ten(3,3,3),
& CM(3), Center_Mass(3)
Data Asym_ten/ 0.0D+00, 0.0D+00, 0.0D+00,
& 0.0D+00, 0.0D+00, -1.0D+00,
& 0.0D+00, 1.0D+00, 0.0D+00,
& 0.0D+00, 0.0D+00, 1.0D+00,
& 0.0D+00, 0.0D+00, 0.0D+00,
& -1.0D+00, 0.0D+00, 0.0D+00,
& 0.0D+00, -1.0D+00, 0.0D+00,
& 1.0D+00, 0.0D+00, 0.0D+00,
& 0.0D+00, 0.0D+00, 0.0D+00 /
C
C Normalize the gradinet vector.
C
If (Proj_grads) Then
Grad_sqr = Ddot(3*Nreals, Grad, 1, Grad, 1)
If (Grad_sqr .GT. Threshold) Call Normal(Grad, 3*Nreals)
Endif
C
Write(6,*)
Write(6,"(a)") "@-Projec_FC At enetry the Coords and grads"
Write(6, "(3F17.13)") (Coords(i),i=1,3*Nreals)
Write(6,*)
Write(6, "(3F17.13)") (Grad(i),i=1,3*Nreals)
C
C Move to the center of Mass coordinate system.
C
If (Move_CMass) Then
Call Dzero(CM, 3)
TotMass = 0.0D0
Do Iatoms = 1, Nreals
Ioff = 3*(Iatoms - 1)
TotMass = TotMass + AtmMass(Iatoms)
Do Ixyz = 1, 3
CM(Ixyz) = Coords(Ioff + Ixyz)*AtmMass(Iatoms) +
& CM(Ixyz)
Enddo
Enddo
C
Do Ixyz = 1, 3
If (TotMass .GT. Threshold) Then
Center_Mass(IxYz) = CM(Ixyz)/TotMass
Else
Write(6, "(a)") "@-Project_FC Zero total mass"
Call Errex
Endif
Enddo
C
Do Iatoms = 1, Nreals
Ioff = 3*(Iatoms - 1)
Do Ixyz = 1, 3
Coords(Ioff + Ixyz) = Coords(Ioff + Ixyz) -
& Center_Mass(Ixyz)
Enddo
Enddo
Endif
C
Write(6,*)
Write(6,"(a)") "@-Projec_FC The center of mass Coords"
Write(6, "(3F17.13)") (Coords(i),i=1,3*Nreals)
C
C compute the inverse of inertia matrix.
c
Call CalMOI(NReals, Coords, AtmMass, MO_Inertia)
Write(6,*)
Write(6,"(a)") "@-Projec_FC the moments of inertia matrix"
Call output(MO_Inertia, 1, 3, 1, 3, 3, 3,1)
Call Minv(MO_Inertia, 3, 3, Work, Det, 1.0D-8, 0, 1)
C
C Mass weigh the incomming Cartesians
C
Ioff = 1
Do Iatoms = 1, Nreals
Sqrtmass = Dsqrt(AtmMass(Iatoms))
Do Ixyz = 1, 3
Coords(Ioff) = Coords(Ioff)*Sqrtmass
Ioff = Ioff + 1
Enddo
Enddo
C
Write(6,*)
Write(6,"(a)") "@-Projec_FC Mass weighted center of mass Coords"
Write(6, "(3F17.13)") (Coords(i),i=1,3*Nreals)
Write(6,*)
Write(6,"(a)") "@-Projec_FC Inv. of the moms. of inertia matrix"
Call output(MO_Inertia, 1, 3, 1, 3, 3, 3,1)
C
C Build the Hessian projector See, Miller, Handy and Adams, JCP,
C 72, 99, (1980).
C
Do Iatms = 1, Nreals
Ioff = 3*(Iatms - 1)
CSSS Itmp = Max(3*(Iatms - 1), 6*(Iatms -1)-3*Nreals)
Do Jatms = 1, Iatms
Joff = 3*(Jatms - 1)
CSSS Jtmp = Max(3*(Jatms - 1), 6*(Jatms -1)-3*Nreals)
Do Iz = 1, 3
L_index = Ioff + Iz
CSSS Itmp_L = Itmp + Iz
Jz_end = 3
If (Iatms .EQ. Jatms) Jz_end = Iz
C
Do Jz = 1, Jz_end
R_index = Joff + Jz
CSSS Jtmp_R = Jtmp + JZ
Sum = 0.0D0
C
If (Proj_rots) Then
Do Ix = 1, 3
Do Iy = 1, 3
C
If (Asym_ten(Ix, Iy, Iz) .NE. 0.0D0)
& Then
Do Jx = 1, 3
Do Jy = 1, 3
If (Asym_ten(Jx, Jy, Jz) .NE.
& 0.0D0) Then
Sum = Sum +
& Coords(Ioff + IY)*
& Coords(Joff + Jy)*
& MO_inertia(Ix, Jx)*
& Asym_ten(Ix, Iy, Iz)*
& Asym_ten(Jx, Jy, Jz)
Endif
Enddo
Enddo
Endif
Enddo
Enddo
Endif
C
Hess_project(L_index, R_index) = Sum
C
If (Proj_grads) Hess_project(L_index, R_index) =
& Hess_project(L_index, R_index) +
& Grad(R_Index)*Grad(L_index)
C
If (Iz .EQ. Jz) Then
Hess_project(L_index, R_index) =
& Hess_project(L_index, R_index) +
& Dsqrt(AtmMass(Iatms)*AtmMass(Jatms))/
& Totmass
Endif
C
Enddo
Enddo
C
Enddo
Enddo
C
C
C Build the projector (I - P)
C
Do Jdeg = 1, 3*Nreals
Do Ideg = 1, Jdeg
Hess_project(Jdeg, Ideg) = -Hess_project(Jdeg, Ideg)
If (Ideg .Eq. Jdeg) Hess_project(Jdeg, Ideg) = 1.0D0 +
& Hess_project(Jdeg, Ideg)
If (Dabs(Hess_project(Jdeg, Ideg)) .LT. Threshold)
& Hess_project(Jdeg, Ideg) = 0.0D0
Hess_project(Ideg, Jdeg) = Hess_project(Jdeg, Ideg)
Enddo
Enddo
C
C
NX = 3*Nreals
Write(6,*)
Write(6,"(a)") "The Hessian projector:(I-P)"
CALL OUTPUT(Hess_project, 1, NX, 1, Nx, Nx, Nx, 1)
C
C
C Project the Hessian (I - P)H(I - P)
C
Call Xgemm("N", "N", 3*Nreals, 3*Nreals, 3*Nreals, 1.0D0,
& Hess_project, 3*Nreals, Hess, 3*Nreals, 0.0D0,
& Work, 3*Nreals)
C
Call Xgemm("N", "N", 3*Nreals, 3*Nreals, 3*Nreals, 1.0D0,
& Work, 3*Nreals, Hess_project, 3*Nreals, 0.0D0,
& Hess, 3*Nreals)
C
Return
End
|
