-
Notifications
You must be signed in to change notification settings - Fork 2
/
Copy pathel_nuc_el.irp.f
171 lines (142 loc) · 5.45 KB
/
el_nuc_el.irp.f
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
BEGIN_PROVIDER [ double precision, factor_een ]
implicit none
BEGIN_DOC
! Electron -electron-nuclei contribution to Jastrow factor
!
! 5436.20340250000
END_DOC
integer :: i, j, a, p, k, l, lmax, m, n
double precision :: cn, accu2, accu
factor_een = 0.0d0
do n = 1, dim_cord_vect
l = lkpm_of_cindex(1,n)
k = lkpm_of_cindex(2,n)
p = lkpm_of_cindex(3,n)
m = lkpm_of_cindex(4,n)
do a = 1, nnuc
accu2 = 0.d0
cn = cord_vect_full(n, a)
do j = 1, nelec
accu = 0.d0
do i = 1, nelec
accu = accu + &
rescale_een_e(i,j,k) * &
rescale_een_n(i,a,m)
enddo
accu2 = accu2 + accu*rescale_een_n(j,a,m+l)
enddo
factor_een = factor_een + accu2 * cn
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, factor_een_deriv_e, (nelec,4) ]
implicit none
BEGIN_DOC
! Derivative of the Jeen
! 35533.115255
END_DOC
integer :: i, j, a, p, k, l, lmax, m, n
double precision :: cn, accu, accu2, daccu(1:4), daccu2(1:4)
! factor_een_deriv_e(1:nelec,1:4) = factor_een_deriv_e_blas(1:4,1:nelec)
! return
factor_een_deriv_e(1:nelec,1:4) = 0.0d0
do n = 1, dim_cord_vect
l = lkpm_of_cindex(1,n)
k = lkpm_of_cindex(2,n)
p = lkpm_of_cindex(3,n)
m = lkpm_of_cindex(4,n)
do a = 1, nnuc
cn = cord_vect_full(n, a)
do j = 1, nelec
accu=0.d0
accu2 = 0.d0
daccu (1:4) = 0.d0
daccu2(1:4) = 0.d0
do i = 1, nelec
accu = accu + &
rescale_een_e(i,j,k) * &
rescale_een_n(i,a,m)
accu2 = accu2 + &
rescale_een_e(i,j,k) * &
rescale_een_n(i,a,m+l)
daccu(1:4) = daccu(1:4) + &
rescale_een_e_deriv_e_t(i,1:4,j,k) * &
rescale_een_n(i,a,m)
daccu2(1:4) = daccu2(1:4) + &
rescale_een_e_deriv_e_t(i,1:4,j,k) * &
rescale_een_n(i,a,m+l)
enddo
factor_een_deriv_e(j,1:4) = factor_een_deriv_e(j,1:4) + &
(accu * rescale_een_n_deriv_e(j,1:4,a,m+l) + daccu(1:4) * rescale_een_n(j,a,m+l) +&
daccu2(1:4)* rescale_een_n(j,a,m) + accu2*rescale_een_n_deriv_e(j,1:4,a,m)) * cn
factor_een_deriv_e(j,4) = factor_een_deriv_e(j,4) + 2.d0*( &
daccu (1) * rescale_een_n_deriv_e(j,1,a,m+l) + &
daccu (2) * rescale_een_n_deriv_e(j,2,a,m+l) + &
daccu (3) * rescale_een_n_deriv_e(j,3,a,m+l) + &
daccu2(1) * rescale_een_n_deriv_e(j,1,a,m ) + &
daccu2(2) * rescale_een_n_deriv_e(j,2,a,m ) + &
daccu2(3) * rescale_een_n_deriv_e(j,3,a,m ) )*cn
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, factor_een_deriv_e_ref, (nelec,4) ]
implicit none
BEGIN_DOC
! Dimensions 1-3 : dx, dy, dz
! Dimension 4 : d2x + d2y + d2z
END_DOC
integer :: i, ii, j, a, p, k, l, lmax, m
double precision :: riam, rjam_cn, rial, rjal, rijk
double precision, dimension(4) :: driam, drjam_cn, drial, drjal, drijk
double precision :: cn, v1, v2, d1, d2, lap1, lap2
factor_een_deriv_e_ref = 0.0d0
do p = 2, ncord
do k = 0 , p - 1
if (k /= 0) then
lmax = p - k
else
lmax = p - k - 2
endif
do l = 0, lmax
if ( iand(p - k - l, 1) == 1) cycle
m = (p - k - l) / 2
do a = 1, nnuc
cn = cord_vect_lkp(l, k, p, typenuc_arr(a))
do j = 1, nelec
rjal = rescale_een_n(j, a, l)
rjam_cn = rescale_een_n(j, a, m) * cn
do ii = 1, 4
drjal(ii) = rescale_een_n_deriv_e(j, ii, a, l)
drjam_cn(ii) = rescale_een_n_deriv_e(j, ii, a, m) * cn
enddo
do i = 1, nelec
rial = rescale_een_n(i, a, l) + rjal
riam = rescale_een_n(i, a, m)
rijk = rescale_een_e(i, j, k)
do ii = 1, 4
drijk(ii) = rescale_een_e_deriv_e(j, ii, i, k)
enddo
v1 = rijk * rial ! v(x)
v2 = rjam_cn * riam ! u(x)
lap1 = 0.0d0
lap2 = 0.0d0
do ii = 1, 3
d1 = drijk(ii) * rial + rijk * drjal(ii)
d2 = drjam_cn(ii) * riam
lap1 = lap1 + d1 * d2
lap2 = lap2 + drijk(ii) * drjal(ii)
factor_een_deriv_e_ref(j,ii) = factor_een_deriv_e_ref(j,ii) + v1 * d2 + d1 * v2
enddo
! v(x) u''(x) + 2 * u'(x) v'(x) + u(x) v''(x)
ii = 4
d1 = drijk(ii) * rial + rijk * drjal(ii) + lap2 + lap2
d2 = drjam_cn(ii) * riam
factor_een_deriv_e_ref(j,ii) = factor_een_deriv_e_ref(j,ii) + v1 * d2 + d1 * v2 + lap1 + lap1
enddo
enddo
enddo
enddo
enddo
enddo
END_PROVIDER