| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/control/ |
| H A D | psi_get_ne.F | 38 integer control_ngrid
39 external control_ngrid
74 if ( (nfft(1).ne.control_ngrid(1)) .or.
75 > (nfft(2).ne.control_ngrid(2)) .or.
76 > (nfft(3).ne.control_ngrid(3)) ) then
141 integer control_ngrid
142 external control_ngrid
178 if ( (nfft(1).ne.control_ngrid(1)) .or.
179 > (nfft(2).ne.control_ngrid(2)) .or.
241 integer control_ngrid
[all …]
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/control/ |
| H A D | psi_get_ne.F | 38 integer control_ngrid
39 external control_ngrid
74 if ( (nfft(1).ne.control_ngrid(1)) .or.
75 > (nfft(2).ne.control_ngrid(2)) .or.
76 > (nfft(3).ne.control_ngrid(3)) ) then
141 integer control_ngrid
142 external control_ngrid
178 if ( (nfft(1).ne.control_ngrid(1)) .or.
179 > (nfft(2).ne.control_ngrid(2)) .or.
241 integer control_ngrid
[all …]
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/band/lib/psi/ |
| H A D | cpsi_new.F | 57 ngrid(1) = control_ngrid(1)
58 ngrid(2) = control_ngrid(2)
59 ngrid(3) = control_ngrid(3)
213 integer control_ngrid
214 external control_ngrid
222 ngrid(1) = control_ngrid(1)
223 ngrid(2) = control_ngrid(2)
224 ngrid(3) = control_ngrid(3)
284 ngrid(1) = control_ngrid(1)
285 ngrid(2) = control_ngrid(2)
[all …]
|
| H A D | cpsi_write.F | 78 nfft(1) = control_ngrid(1)
79 nfft(2) = control_ngrid(2)
80 nfft(3) = control_ngrid(3)
282 nfft(1) = control_ngrid(1)
283 nfft(2) = control_ngrid(2)
284 nfft(3) = control_ngrid(3)
419 nfft(1) = control_ngrid(1)
420 nfft(2) = control_ngrid(2)
421 nfft(3) = control_ngrid(3)
562 nfft(1) = control_ngrid(1)
[all …]
|
| H A D | crho_read.F | 44 integer control_ngrid,control_rtdb,control_version
45 external control_ngrid,control_rtdb,control_version
125 if ( (nfft(1).ne.control_ngrid(1)) .or.
126 > (nfft(2).ne.control_ngrid(2)) .or.
127 > (nfft(3).ne.control_ngrid(3)) .or.
135 write(LuOut,*) "ngrid:",control_ngrid(1),
136 > control_ngrid(2),
137 > control_ngrid(3)
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/band/lib/psi/ |
| H A D | cpsi_new.F | 55 ngrid(1) = control_ngrid(1)
56 ngrid(2) = control_ngrid(2)
57 ngrid(3) = control_ngrid(3)
206 integer control_ngrid
207 external control_ngrid
215 ngrid(1) = control_ngrid(1)
216 ngrid(2) = control_ngrid(2)
217 ngrid(3) = control_ngrid(3)
277 ngrid(1) = control_ngrid(1)
278 ngrid(2) = control_ngrid(2)
[all …]
|
| H A D | cpsi_write.F | 65 nfft(1) = control_ngrid(1)
66 nfft(2) = control_ngrid(2)
67 nfft(3) = control_ngrid(3)
237 nfft(1) = control_ngrid(1)
238 nfft(2) = control_ngrid(2)
239 nfft(3) = control_ngrid(3)
356 nfft(1) = control_ngrid(1)
357 nfft(2) = control_ngrid(2)
358 nfft(3) = control_ngrid(3)
499 nfft(1) = control_ngrid(1)
[all …]
|
| H A D | crho_read.F | 44 integer control_ngrid,control_rtdb,control_version
45 external control_ngrid,control_rtdb,control_version
125 if ( (nfft(1).ne.control_ngrid(1)) .or.
126 > (nfft(2).ne.control_ngrid(2)) .or.
127 > (nfft(3).ne.control_ngrid(3)) .or.
135 write(LuOut,*) "ngrid:",control_ngrid(1),
136 > control_ngrid(2),
137 > control_ngrid(3)
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/psi/ |
| H A D | psi_read.F | 46 integer control_ngrid,control_rtdb
47 external control_ngrid,control_rtdb
134 if ( (nfft(1).ne.control_ngrid(1)) .or.
135 > (nfft(2).ne.control_ngrid(2)) .or.
141 > control_ngrid(2),
142 > control_ngrid(3)
250 integer control_ngrid,control_rtdb
251 external control_ngrid,control_rtdb
323 > control_ngrid(3)
426 integer control_ngrid,control_rtdb
[all …]
|
| H A D | psi_new.F | 37 integer control_ngrid,control_ispin local
38 external control_ngrid,control_ispin
58 ngrid(1) = control_ngrid(1)
59 ngrid(2) = control_ngrid(2)
60 ngrid(3) = control_ngrid(3)
205 integer control_ngrid,control_ispin,control_excited_ne local
206 external control_ngrid,control_ispin,control_excited_ne
214 ngrid(1) = control_ngrid(1)
215 ngrid(2) = control_ngrid(2)
216 ngrid(3) = control_ngrid(3)
|
| H A D | psi_write.F | 44 integer control_ngrid,control_version
45 external control_ngrid,control_version
76 nfft(1) = control_ngrid(1)
77 nfft(2) = control_ngrid(2)
78 nfft(3) = control_ngrid(3)
236 nfft(1) = control_ngrid(1)
237 nfft(2) = control_ngrid(2)
238 nfft(3) = control_ngrid(3)
394 nfft(1) = control_ngrid(1)
395 nfft(2) = control_ngrid(2)
[all …]
|
| H A D | psi_read_filename.F | 40 integer control_ngrid local
41 external control_ngrid
97 if ( (nfft(1).ne.control_ngrid(1)) .or.
98 > (nfft(2).ne.control_ngrid(2)) .or.
99 > (nfft(3).ne.control_ngrid(3)) ) then
191 integer control_ngrid,control_rtdb local
192 external control_ngrid,control_rtdb
276 if ( (nfft(1).ne.control_ngrid(1)) .or.
277 > (nfft(2).ne.control_ngrid(2)) .or.
283 > control_ngrid(2),
[all …]
|
| H A D | rho_read.F | 44 integer control_ngrid,control_rtdb
45 external control_ngrid,control_rtdb
117 if ( (nfft(1).ne.control_ngrid(1)) .or.
118 > (nfft(2).ne.control_ngrid(2)) .or.
119 > (nfft(3).ne.control_ngrid(3)) .or.
125 write(LuOut,*) "ngrid:",control_ngrid(1),
126 > control_ngrid(2),
127 > control_ngrid(3)
|
| H A D | psi_write_filename.F | 39 integer control_ngrid,control_version
40 external control_ngrid,control_version
68 nfft(1) = control_ngrid(1)
69 nfft(2) = control_ngrid(2)
70 nfft(3) = control_ngrid(3)
182 integer control_ngrid,control_version
183 external control_ngrid,control_version
215 nfft(1) = control_ngrid(1)
216 nfft(2) = control_ngrid(2)
217 nfft(3) = control_ngrid(3)
|
| H A D | v_psi_read.F | 44 integer control_ngrid local
45 external control_ngrid
112 if ( (nfft(1).ne.control_ngrid(1)) .or.
113 > (nfft(2).ne.control_ngrid(2)) .or.
114 > (nfft(3).ne.control_ngrid(3)) ) then
120 > " ngrid(1)=",control_ngrid(1)
122 > " ngrid(2)=",control_ngrid(2)
124 > " ngrid(3)=",control_ngrid(3)
|
| H A D | v_psi_new.F | 28 integer control_ngrid local
29 external control_ngrid
33 ngrid(1) = control_ngrid(1)
34 ngrid(2) = control_ngrid(2)
35 ngrid(3) = control_ngrid(3)
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/psi/ |
| H A D | psi_read.F | 46 integer control_ngrid,control_rtdb
47 external control_ngrid,control_rtdb
134 if ( (nfft(1).ne.control_ngrid(1)) .or.
135 > (nfft(2).ne.control_ngrid(2)) .or.
141 > control_ngrid(2),
142 > control_ngrid(3)
250 integer control_ngrid,control_rtdb
251 external control_ngrid,control_rtdb
323 > control_ngrid(3)
426 integer control_ngrid,control_rtdb
[all …]
|
| H A D | psi_new.F | 37 integer control_ngrid,control_ispin
38 external control_ngrid,control_ispin
54 ngrid(1) = control_ngrid(1)
55 ngrid(2) = control_ngrid(2)
56 ngrid(3) = control_ngrid(3)
189 integer control_ngrid,control_ispin,control_excited_ne
190 external control_ngrid,control_ispin,control_excited_ne
198 ngrid(1) = control_ngrid(1)
199 ngrid(2) = control_ngrid(2)
200 ngrid(3) = control_ngrid(3)
|
| H A D | psi_write.F | 44 integer control_ngrid,control_version
45 external control_ngrid,control_version
76 nfft(1) = control_ngrid(1)
77 nfft(2) = control_ngrid(2)
78 nfft(3) = control_ngrid(3)
236 nfft(1) = control_ngrid(1)
237 nfft(2) = control_ngrid(2)
238 nfft(3) = control_ngrid(3)
394 nfft(1) = control_ngrid(1)
395 nfft(2) = control_ngrid(2)
[all …]
|
| H A D | rho_read.F | 44 integer control_ngrid,control_rtdb
45 external control_ngrid,control_rtdb
120 if ( (nfft(1).ne.control_ngrid(1)) .or.
121 > (nfft(2).ne.control_ngrid(2)) .or.
122 > (nfft(3).ne.control_ngrid(3)) .or.
128 write(LuOut,*) "ngrid:",control_ngrid(1),
129 > control_ngrid(2),
130 > control_ngrid(3)
|
| H A D | v_psi_read.F | 44 integer control_ngrid
45 external control_ngrid
112 if ( (nfft(1).ne.control_ngrid(1)) .or.
113 > (nfft(2).ne.control_ngrid(2)) .or.
114 > (nfft(3).ne.control_ngrid(3)) ) then
120 > " ngrid(1)=",control_ngrid(1)
122 > " ngrid(2)=",control_ngrid(2)
124 > " ngrid(3)=",control_ngrid(3)
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/ofpw/lib/chi/ |
| H A D | chi_read.F | 43 integer control_ngrid,control_rtdb local
44 external control_ngrid,control_rtdb
101 if ( (nfft(1).ne.control_ngrid(1)) .or.
102 > (nfft(2).ne.control_ngrid(2)) .or.
103 > (nfft(3).ne.control_ngrid(3)) ) then
106 write(*,*) "ngrid:",control_ngrid(1),
107 > control_ngrid(2),
108 > control_ngrid(3)
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/ofpw/lib/chi/ |
| H A D | chi_read.F | 43 integer control_ngrid,control_rtdb
44 external control_ngrid,control_rtdb
101 if ( (nfft(1).ne.control_ngrid(1)) .or.
102 > (nfft(2).ne.control_ngrid(2)) .or.
103 > (nfft(3).ne.control_ngrid(3)) ) then
106 write(*,*) "ngrid:",control_ngrid(1),
107 > control_ngrid(2),
108 > control_ngrid(3)
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lcao/ |
| H A D | lcaov1.F | 72 integer control_ngrid,control_ispin local
73 external control_ngrid,control_ispin
109 ngrid(1) = control_ngrid(1)
110 ngrid(2) = control_ngrid(2)
111 ngrid(3) = control_ngrid(3)
158 ngrid(1) = control_ngrid(1)
159 ngrid(2) = control_ngrid(2)
160 ngrid(3) = control_ngrid(3)
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lcao/ |
| H A D | lcaov1.F | 72 integer control_ngrid,control_ispin
73 external control_ngrid,control_ispin
109 ngrid(1) = control_ngrid(1)
110 ngrid(2) = control_ngrid(2)
111 ngrid(3) = control_ngrid(3)
158 ngrid(1) = control_ngrid(1)
159 ngrid(2) = control_ngrid(2)
160 ngrid(3) = control_ngrid(3)
|