| /dports/biology/mopac/mopac7-1.15/fortran/ |
| H A D | deri22.f | 64 IF(NBO(2).NE.0 .AND. NBO(1).NE.0) THEN
66 CALL MXM(C(1,NBO(1)+1),NORBS,B(L),NBO(2),WORK,NBO(1))
68 CALL MXMT (C,NORBS,B(L),NBO(1),WORK(1,NBO(1)+1),NBO(2))
69 L=L+NBO(2)*NBO(1)
71 IF(NBO(3).NE.0 .AND. NBO(1).NE.0) THEN
82 L=L+NBO(3)*NBO(1)
91 CALL MXMT (C(1,NBO(1)+1),NORBS,B(L),NBO(2),DP,NBO(3))
149 CALL MTXM (C(1,NBO(1)+1),NBO(2),DP,NORBS,AB(L),NBO(1))
150 L=L+NBO(2)*NBO(1)
154 L=L+NBO(3)*NBO(1)
[all …]
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| H A D | deri0.f | 1 SUBROUTINE DERI0 (E,N, SCALAR,DIAG,FRACT,NBO) argument
3 DIMENSION E(N), SCALAR(*), DIAG(*), NBO(3)
22 NOPEN=NBO(1)+NBO(2)
25 IF(NBO(2).GT.0 .AND. NBO(1).GT.0) THEN
27 DO 10 J=1,NBO(1)
28 DO 10 I=NBO(1)+1,NOPEN
32 IF(NBO(3).GT.0 .AND. NBO(1).GT.0) THEN
34 DO 20 J=1,NBO(1)
39 IF(NBO(3).NE.0 .AND. NBO(2).NE.0) THEN
41 DO 30 J=NBO(1)+1,NOPEN
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| H A D | deri23.f | 26 COMMON /CIBITS/ NMOS,LAB,NELEC,NBO(3) local
29 NOPEN =NBO(1)+NBO(2)
42 NEND =NEND+NBO(LOOP)
70 IF(NBO(2).GT.0 .AND. NBO(1).GT.0) THEN
73 DO 40 J=1 ,NBO(1)
74 DO 40 I=NBO(1)+1,NOPEN
80 IF(NBO(3).GT.0 .AND. NBO(1).GT.0) THEN
83 DO 50 J=1 ,NBO(1)
90 IF(NBO(3).NE.0 .AND. NBO(2).NE.0) THEN
93 DO 60 J=NBO(1)+1,NOPEN
|
| H A D | dernvo.f | 56 COMMON /CIBITS/ NMOS,LAB,NELEC,NBO(3) local
84 NBO(1)=NCLOSE
85 NBO(2)=NOPEN-NCLOSE
86 NBO(3)=NORBS-NOPEN
87 MINEAR=NBO(2)*NBO(1)+NBO(3)*NOPEN
142 50 WRITE(6,'(I3,6F12.6)')I,(FMOOFF(J),J=(I-1)*NBO(2)+1,I*NBO(2)
147 K=NCLOSE*NBO(2)
151 1 (FMOOFF(J+K),J=(I-1)*NBO(3)+1,MIN(6+(I-1)*NBO(3),I*NBO(3)))
152 K=NCLOSE*NBO(2)+NBO(3)*NCLOSE
157 DO 70 I=1,MIN(6,NBO(3))
[all …]
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| H A D | deri1.f | 36 COMMON /CIBITS/ NMOS,LAB,NELEC,NBO(3) local
113 IF(NBO(2).NE.0 .AND. NBO(1).NE.0) THEN
115 CALL MTXM (C(1,NBO(1)+1),NBO(2),WORK,NORBS,F(L),NBO(1))
116 L=L+NBO(2)*NBO(1)
118 IF(NBO(3).NE.0 .AND. NBO(1).NE.0) THEN
120 CALL MTXM (C(1,NOPEN+1),NBO(3),WORK,NORBS,F(L),NBO(1))
121 L=L+NBO(3)*NBO(1)
123 IF(NBO(3).NE.0 .AND. NBO(2).NE.0) THEN
125 CALL MTXM (C(1,NOPEN+1),NBO(3),WORK(1,NBO(1)+1),NORBS,F(L),NBO(
142 NEND =NEND+NBO(LOOP)
|
| /dports/math/octave-forge-database/database-2.4.4/doc/dev-postgresql/ |
| H A D | conversions.tex | 34 NBO \\
41 NBO \\
48 NBO \\
55 NBO \\
62 NBO \\
78 NBO \\
178 double by double, NBO \\
185 double by double, NBO \\
192 double by double, NBO \\
199 double by double, NBO \\
[all …]
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| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/abacus/ |
| H A D | abaedrv.F | 765 NBO = 0
804 NBO = NBO + 1
866 NBO=NBO+1
870 IWRKOC = IWRK + NBO + NBC
877 IF (NBO.GT.0) THEN
879 WRITE(LUPRI,'(/A,I5)')' NBO ',NBO
880 CALL OUTPUT(WRK(KBOVEC),1,NWOPPT,1,NBO,NWOPPT,NBO,1,LUPRI)
896 IF (NBO.GT.0) THEN
898 WRITE(LUPRI,'(/A,I5)')' NBO ',NBO
899 CALL OUTPUT(WRK(KBOVEC),1,NWOPPT,1,NBO,NWOPPT,NBO,1,LUPRI)
[all …]
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| /dports/net-im/dendrite/dendrite-0.5.1/vendor/github.com/libp2p/go-msgio/ |
| H A D | num.go | 9 var NBO = binary.BigEndian var
14 return binary.Write(w, NBO, &ul)
31 n := int(NBO.Uint32(buf))
|
| /dports/graphics/colmap/colmap-3.6/lib/VLFeat/ |
| H A D | sift.c | 675 #define NBO 8 macro
1779 int const binyo = NBO * NBP ; /* bin y-stride */ in vl_sift_calc_raw_descriptor()
1780 int const binxo = NBO ; /* bin x-stride */ in vl_sift_calc_raw_descriptor()
1828 vl_sift_pix nt = NBO * theta / (2 * VL_PI) ; in vl_sift_calc_raw_descriptor()
1890 for(bin = 0; bin < NBO*NBP*NBP ; ++ bin) in vl_sift_calc_raw_descriptor()
1895 for(bin = 0; bin < NBO*NBP*NBP ; ++ bin) { in vl_sift_calc_raw_descriptor()
1968 int const binyo = NBO * NBP ; /* bin y-stride */ in vl_sift_calc_keypoint_descriptor()
1969 int const binxo = NBO ; /* bin x-stride */ in vl_sift_calc_keypoint_descriptor()
2025 vl_sift_pix nt = NBO * theta / (2 * VL_PI) ; in vl_sift_calc_keypoint_descriptor()
2078 for(bin = 0; bin < NBO*NBP*NBP ; ++ bin) in vl_sift_calc_keypoint_descriptor()
[all …]
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| /dports/misc/openmvg/openMVG-2.0/src/nonFree/sift/vl/ |
| H A D | sift.c | 687 #define NBO 8 macro
1787 int const binyo = NBO * NBP ; /* bin y-stride */ in vl_sift_calc_raw_descriptor()
1788 int const binxo = NBO ; /* bin x-stride */ in vl_sift_calc_raw_descriptor()
1836 vl_sift_pix nt = NBO * theta / (2 * VL_PI) ; in vl_sift_calc_raw_descriptor()
1898 for(bin = 0; bin < NBO*NBP*NBP ; ++ bin) in vl_sift_calc_raw_descriptor()
1903 for(bin = 0; bin < NBO*NBP*NBP ; ++ bin) { in vl_sift_calc_raw_descriptor()
1976 int const binyo = NBO * NBP ; /* bin y-stride */ in vl_sift_calc_keypoint_descriptor()
1977 int const binxo = NBO ; /* bin x-stride */ in vl_sift_calc_keypoint_descriptor()
2030 vl_sift_pix nt = NBO * theta / (2 * VL_PI) ; in vl_sift_calc_keypoint_descriptor()
2083 for(bin = 0; bin < NBO*NBP*NBP ; ++ bin) in vl_sift_calc_keypoint_descriptor()
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/doc/user/ |
| H A D | property.tex | 91 stand-alone NBO code. All other properties are calculated upon
95 calculation, a Natural Bond Orbital (NBO) analysis may be carried out
99 version of the NBO program, gennbo. \verb+<file_prefix>+ is equal to
101 to provide additional options to the NBO calculation, (see the NBO
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/doc/user/ |
| H A D | property.tex | 91 stand-alone NBO code. All other properties are calculated upon
95 calculation, a Natural Bond Orbital (NBO) analysis may be carried out
99 version of the NBO program, gennbo. \verb+<file_prefix>+ is equal to
101 to provide additional options to the NBO calculation, (see the NBO
|
| /dports/science/openmx/openmx3.8/work/nbo_example/ |
| H A D | SiO2_NAO.dat | 720 NBO.switch on2 # off, on1= for Cluster, on2 = for Krylov,
721 NBO.Num.CenterAtoms 5 # for "NBO.switch = on2"
723 <NBO.CenterAtoms
729 NBO.CenterAtoms>
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/ |
| H A D | release.notes.4.7 | 53 NBO:
54 o The NBO module has been removed from 4.7
55 o However the NBO interface that produces files digestible by the standalone NBO is still there.
|
| H A D | release.notes.5.1.1 | 20 NBO:
21 o Hooks are reinstated that enable users to compile NBO into NWChem
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/ |
| H A D | release.notes.4.7 | 53 NBO:
54 o The NBO module has been removed from 4.7
55 o However the NBO interface that produces files digestible by the standalone NBO is still there.
|
| H A D | release.notes.5.1.1 | 20 NBO:
21 o Hooks are reinstated that enable users to compile NBO into NWChem
|
| /dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/xtp-2a31d70/include/votca/xtp/ |
| H A D | nbo.h | 35 class NBO {};
|
| /dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/include/votca/xtp/ |
| H A D | nbo.h | 35 class NBO {};
|
| /dports/science/jmol/jmol-14.32.7/src/org/jmol/shapesurface/ |
| H A D | NBO.java | 28 public class NBO extends MolecularOrbital { class
|
| /dports/science/jmol/jmol-14.32.7/src/org/openscience/jmol/app/plugins/ |
| H A D | plugin.properties | 3 NBO=org.gennbo.NBOPlugin;disabled key
|
| /dports/science/multiwfn/gMultiwfn-3.4.1-0-14-ge873677/examples/ |
| H A D | H2CO_DMNAO.gjf | 11 $NBO DMNAO $END
|
| H A D | NH2COH_NBO.gjf | 13 $NBO plot file=c:\NH2COH $END
|
| /dports/science/multiwfn/gMultiwfn-3.4.1-0-14-ge873677/examples/AdNDP/ |
| H A D | Li5+_47.gjf | 12 $NBO archive file=C:\Li5+ $END
|
| /dports/science/multiwfn/gMultiwfn-3.4.1-0-14-ge873677/examples/AdNDP/NBO6/ |
| H A D | Li5+.gjf | 13 $NBO DMNAO AONAO $END
|