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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/mrcc/
H A Dtce_jacobi_sub_t1.F22 integer l_r1,k_r1
89 1 (abs(dbl_mb(k_r1+i-1)/denom).gt.1.0d0))
92 1 dbl_mb(k_r1+i-1)
104 dbl_mb(k_r1+i-1) = (dbl_mb(k_r1+i-1))
109 dbl_mb(k_r1+i-1) = (dbl_mb(k_r1+i-1))
119 dbl_mb(k_r1+i-1) = (dbl_mb(k_r1+i-1)
126 dbl_mb(k_r1+i-1) = (dbl_mb(k_r1+i-1)
149 if(abs(dbl_mb(k_r1+i-1)).gt. 0.1d0) then
150 if(dbl_mb(k_r1+i-1).lt.0.0d0) then
151 dbl_mb(k_r1+i-1)=-0.01d0
[all …]
H A Dtce_mrcc_jacobi_t1.F22 integer l_r1,k_r1 local
76 call get_hash_block(d_r1,dbl_mb(k_r1),size,
101 cit = dbl_mb(k_r1+i-1)-(mrccshift*dbl_mb(k_t1+i-1))
103 cit = dbl_mb(k_r1+i-1)
134 dbl_mb(k_r1+i-1) = cit/(d1+d2+shift+mrccshift)
146 if(abs(dbl_mb(k_r1+i-1)).gt. 0.1d0) then
147 if(dbl_mb(k_r1+i-1).lt.0.0d0) then
148 dbl_mb(k_r1+i-1)=-0.01d0
150 dbl_mb(k_r1+i-1)=0.01d0
161 call add_hash_block(d_t1,dbl_mb(k_r1),size,
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/mrcc/
H A Dtce_jacobi_sub_t1.F22 integer l_r1,k_r1
89 1 (abs(dbl_mb(k_r1+i-1)/denom).gt.1.0d0))
92 1 dbl_mb(k_r1+i-1)
104 dbl_mb(k_r1+i-1) = (dbl_mb(k_r1+i-1))
109 dbl_mb(k_r1+i-1) = (dbl_mb(k_r1+i-1))
119 dbl_mb(k_r1+i-1) = (dbl_mb(k_r1+i-1)
126 dbl_mb(k_r1+i-1) = (dbl_mb(k_r1+i-1)
149 if(abs(dbl_mb(k_r1+i-1)).gt. 0.1d0) then
150 if(dbl_mb(k_r1+i-1).lt.0.0d0) then
151 dbl_mb(k_r1+i-1)=-0.01d0
[all …]
H A Dtce_mrcc_jacobi_t1.F22 integer l_r1,k_r1 local
76 call get_hash_block(d_r1,dbl_mb(k_r1),size,
101 cit = dbl_mb(k_r1+i-1)-(mrccshift*dbl_mb(k_t1+i-1))
103 cit = dbl_mb(k_r1+i-1)
134 dbl_mb(k_r1+i-1) = cit/(d1+d2+shift+mrccshift)
146 if(abs(dbl_mb(k_r1+i-1)).gt. 0.1d0) then
147 if(dbl_mb(k_r1+i-1).lt.0.0d0) then
148 dbl_mb(k_r1+i-1)=-0.01d0
150 dbl_mb(k_r1+i-1)=0.01d0
161 call add_hash_block(d_t1,dbl_mb(k_r1),size,
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/lrh/
H A Dtce_loc_j1.F21 integer l_r1,k_r1
60 call get_hash_block(d_r1,dbl_mb(k_r1),size,
87 dbl_mb(k_r1+i-1)=dbl_mb(k_r1+i-1)+
102 call put_hash_block(d_r1,dbl_mb(k_r1),size,
146 integer l_r1,k_r1
173 call get_hash_block(d_r1,dbl_mb(k_r1),size,
179 dbl_mb(k_r1+i-1) = 1.0d0
222 integer l_r1,k_r1
255 dbl_mb(k_r1+i-1) = 1.0d0/dbl_mb(k_r1+i-1)
301 integer l_r1,k_r1
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/lrh/
H A Dtce_loc_j1.F21 integer l_r1,k_r1
60 call get_hash_block(d_r1,dbl_mb(k_r1),size,
87 dbl_mb(k_r1+i-1)=dbl_mb(k_r1+i-1)+
102 call put_hash_block(d_r1,dbl_mb(k_r1),size,
146 integer l_r1,k_r1
173 call get_hash_block(d_r1,dbl_mb(k_r1),size,
179 dbl_mb(k_r1+i-1) = 1.0d0
222 integer l_r1,k_r1
255 dbl_mb(k_r1+i-1) = 1.0d0/dbl_mb(k_r1+i-1)
301 integer l_r1,k_r1
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/diis/
H A Dtce_jacobi_t1.F22 integer l_r1,k_r1
59 if (.not.ma_push_get(mt_dbl,size,'r1',l_r1,k_r1))
61 call get_hash_block(d_r1,dbl_mb(k_r1),size,
67 dbl_mb(k_r1+i-1) = dbl_mb(k_r1+i-1)
73 call add_hash_block(d_t1,dbl_mb(k_r1),size,
80 call get_hash_block(d_t1,dbl_mb(k_r1),size,
82 call ma_print_compact(dbl_mb(k_r1),size,1,'t1')
123 integer l_r1,k_r1
156 call get_hash_block(d_r1,dbl_mb(k_r1),size,
162 dbl_mb(k_r1+i-1) = dbl_mb(k_r1+i-1)
[all …]
H A Dtce_jacobi_y1.F22 integer l_r1,k_r1
47 if (.not.ma_push_get(mt_dbl,size,'r1',l_r1,k_r1))
50 call get_hash_block(d_r1,dbl_mb(k_r1),size,
56 dbl_mb(k_r1+i-1) = dbl_mb(k_r1+i-1)
61 call put_hash_block(d_r1,dbl_mb(k_r1),size,
/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/diis/
H A Dtce_jacobi_t1.F22 integer l_r1,k_r1
59 if (.not.ma_push_get(mt_dbl,size,'r1',l_r1,k_r1))
61 call get_hash_block(d_r1,dbl_mb(k_r1),size,
67 dbl_mb(k_r1+i-1) = dbl_mb(k_r1+i-1)
73 call add_hash_block(d_t1,dbl_mb(k_r1),size,
80 call get_hash_block(d_t1,dbl_mb(k_r1),size,
82 call ma_print_compact(dbl_mb(k_r1),size,1,'t1')
123 integer l_r1,k_r1
156 call get_hash_block(d_r1,dbl_mb(k_r1),size,
162 dbl_mb(k_r1+i-1) = dbl_mb(k_r1+i-1)
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/
H A Dtce_print_x1.F23 integer l_r1,k_r1
106 integer l_r1,k_r1
142 3 dbl_mb(k_r1+i-1)
186 integer l_r1,k_r1
230 3 dbl_mb(k_r1+i-1)
235 3 dbl_mb(k_r1+i-1)
242 5 dbl_mb(k_r1+i-1)
291 integer l_r1,k_r1
495 integer l_r1,k_r1
534 xnorm1=xnorm1+dbl_mb(k_r1+i-1)*dbl_mb(k_r1+i-1)
[all …]
H A Dtce_residual_t1.F19 integer l_r1,k_r1
67 if (.not.ma_push_get(mt_dbl,size,'r1',l_r1,k_r1))
69 call get_hash_block(d_r1,dbl_mb(k_r1),size,
73 2 (dbl_mb(k_r1),size,1,'t1 residual')
74 residual = ddot(size,dbl_mb(k_r1),1,dbl_mb(k_r1),1)
124 integer l_r1,k_r1
173 if (.not.ma_push_get(mt_dbl,size,'rr1',l_r1,k_r1))
175 call get_hash_block(d_r1,dbl_mb(k_r1),size,
179 2 (dbl_mb(k_r1),size,1,'tr1 residual')
180 residual = ddot(size,dbl_mb(k_r1),1,dbl_mb(k_r1),1)
H A Dtce_diagnose_t1.F15 integer l_r1,k_r1 local
54 if (.not.ma_push_get(mt_dbl,size,'r1',l_r1,k_r1))
56 call get_hash_block(d_r1,dbl_mb(k_r1),size,
60 2 (dbl_mb(k_r1),size,1,'t1 residual')
61 residual = ddot(size,dbl_mb(k_r1),1,dbl_mb(k_r1),1)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/
H A Dtce_print_x1.F23 integer l_r1,k_r1
106 integer l_r1,k_r1
142 3 dbl_mb(k_r1+i-1)
186 integer l_r1,k_r1
230 3 dbl_mb(k_r1+i-1)
235 3 dbl_mb(k_r1+i-1)
242 5 dbl_mb(k_r1+i-1)
291 integer l_r1,k_r1
495 integer l_r1,k_r1
534 xnorm1=xnorm1+dbl_mb(k_r1+i-1)*dbl_mb(k_r1+i-1)
[all …]
H A Dtce_residual_t1.F19 integer l_r1,k_r1
65 if (.not.ma_push_get(mt_dbl,size,'r1',l_r1,k_r1))
67 call get_hash_block(d_r1,dbl_mb(k_r1),size,
71 2 (dbl_mb(k_r1),size,1,'t1 residual')
72 residual = ddot(size,dbl_mb(k_r1),1,dbl_mb(k_r1),1)
122 integer l_r1,k_r1
169 if (.not.ma_push_get(mt_dbl,size,'rr1',l_r1,k_r1))
171 call get_hash_block(d_r1,dbl_mb(k_r1),size,
175 2 (dbl_mb(k_r1),size,1,'tr1 residual')
176 residual = ddot(size,dbl_mb(k_r1),1,dbl_mb(k_r1),1)
H A Dtce_diagnose_t1.F20 integer l_r1,k_r1
57 if (.not.ma_push_get(mt_dbl,size,'r1',l_r1,k_r1))
59 call get_hash_block(d_r1,dbl_mb(k_r1),size,
63 2 (dbl_mb(k_r1),size,1,'t1 residual')
64 residual = ddot(size,dbl_mb(k_r1),1,dbl_mb(k_r1),1)
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/diis2/
H A Dtce_jacobi_tr1.F23 integer l_r1,k_r1
53 if (.not.ma_push_get(mt_dbl,size,'rr1',l_r1,k_r1))
55 call get_hash_block(d_r1,dbl_mb(k_r1),size,
61 dbl_mb(k_r1+i-1) = dbl_mb(k_r1+i-1)
67 call add_hash_block(d_t1,dbl_mb(k_r1),size,
70 call get_hash_block(d_t1,dbl_mb(k_r1),size,
72 call ma_print_compact(dbl_mb(k_r1),size,1,'tr1')
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/diis3/
H A Dtce_jacobi_ir1.F24 integer l_r1,k_r1
55 if (.not.ma_push_get(mt_dbl,size,'rr1',l_r1,k_r1))
57 call get_hash_block(d_r1,dbl_mb(k_r1),size,
67 dbl_mb(k_r1+i-1) = damping*dbl_mb(k_r1+i-1)
71 call add_hash_block(d_t1,dbl_mb(k_r1),size,
74 call get_hash_block(d_t1,dbl_mb(k_r1),size,
76 call ma_print_compact(dbl_mb(k_r1),size,1,'tr1')
H A Dtce_jacobi2_ir1.F24 integer l_r1,k_r1
55 if (.not.ma_push_get(mt_dbl,size,'rr1',l_r1,k_r1))
57 call get_hash_block(d_r1,dbl_mb(k_r1),size,
67 dbl_mb(k_r1+i-1) = damping*dbl_mb(k_r1+i-1)
71 call add_hash_block(d_t1,dbl_mb(k_r1),size,
74 call get_hash_block(d_t1,dbl_mb(k_r1),size,
76 call ma_print_compact(dbl_mb(k_r1),size,1,'tr1')
/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/diis3/
H A Dtce_jacobi2_ir1.F24 integer l_r1,k_r1
55 if (.not.ma_push_get(mt_dbl,size,'rr1',l_r1,k_r1))
57 call get_hash_block(d_r1,dbl_mb(k_r1),size,
67 dbl_mb(k_r1+i-1) = damping*dbl_mb(k_r1+i-1)
71 call add_hash_block(d_t1,dbl_mb(k_r1),size,
74 call get_hash_block(d_t1,dbl_mb(k_r1),size,
76 call ma_print_compact(dbl_mb(k_r1),size,1,'tr1')
H A Dtce_jacobi_ir1.F24 integer l_r1,k_r1
55 if (.not.ma_push_get(mt_dbl,size,'rr1',l_r1,k_r1))
57 call get_hash_block(d_r1,dbl_mb(k_r1),size,
67 dbl_mb(k_r1+i-1) = damping*dbl_mb(k_r1+i-1)
71 call add_hash_block(d_t1,dbl_mb(k_r1),size,
74 call get_hash_block(d_t1,dbl_mb(k_r1),size,
76 call ma_print_compact(dbl_mb(k_r1),size,1,'tr1')
/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/diis2/
H A Dtce_jacobi_tr1.F23 integer l_r1,k_r1
53 if (.not.ma_push_get(mt_dbl,size,'rr1',l_r1,k_r1))
55 call get_hash_block(d_r1,dbl_mb(k_r1),size,
61 dbl_mb(k_r1+i-1) = dbl_mb(k_r1+i-1)
67 call add_hash_block(d_t1,dbl_mb(k_r1),size,
70 call get_hash_block(d_t1,dbl_mb(k_r1),size,
72 call ma_print_compact(dbl_mb(k_r1),size,1,'tr1')
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/eaccsd/
H A Dtce_jacobi_eax1.F23 integer l_r1,k_r1
72 if (.not.ma_push_get(mt_dbl,size,'r1',l_r1,k_r1))
74 call get_hash_block(d_r1,dbl_mb(k_r1),size,
84 dbl_mb(k_r1+i-1) = dbl_mb(k_r1+i-1)
98 call put_hash_block(d_r1,dbl_mb(k_r1),size,
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/ipccsd/
H A Dtce_jacobi_ipx1.F23 integer l_r1,k_r1
58 if (.not.ma_push_get(mt_dbl,size,'r1',l_r1,k_r1))
60 call get_hash_block(d_r1,dbl_mb(k_r1),size,
66 dbl_mb(k_r1+i-1) = dbl_mb(k_r1+i-1)
73 call put_hash_block(d_r1,dbl_mb(k_r1),size,
/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/ipccsd/
H A Dtce_jacobi_ipx1.F23 integer l_r1,k_r1
58 if (.not.ma_push_get(mt_dbl,size,'r1',l_r1,k_r1))
60 call get_hash_block(d_r1,dbl_mb(k_r1),size,
66 dbl_mb(k_r1+i-1) = dbl_mb(k_r1+i-1)
73 call put_hash_block(d_r1,dbl_mb(k_r1),size,
/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/eaccsd/
H A Dtce_jacobi_eax1.F23 integer l_r1,k_r1
72 if (.not.ma_push_get(mt_dbl,size,'r1',l_r1,k_r1))
74 call get_hash_block(d_r1,dbl_mb(k_r1),size,
84 dbl_mb(k_r1+i-1) = dbl_mb(k_r1+i-1)
98 call put_hash_block(d_r1,dbl_mb(k_r1),size,

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