mirror of
https://github.com/nwchemgit/nwchem.git
synced 2026-07-29 06:35:39 -04:00
IBO localization code improvements
added output IAO-based atomic charges and header for IBO table. relevant QA tests were updated. streamlined the code so the IAOs (and minimal basis) are not recreated for virtuals localization when they are already available from a localization of occupied orbitals for a given spin.
This commit is contained in:
Jochen Autschbach
parent
d15debf189
commit
c2d6726bc2
5 changed files with 639 additions and 459 deletions
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@ -1,4 +1,4 @@
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argument 1 = /home/workspace/jochena/nwchem/loc-bugfix/QA/tests/localize-ibo-aa/localize-ibo-aa.nw
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argument 1 = /home/workspace/jochena/nwchem/iboloc-improvements/QA/tests/localize-ibo-aa/localize-ibo-aa.nw
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@ -89,7 +89,7 @@ task scf property
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Northwest Computational Chemistry Package (NWChem) 7.2.1
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Northwest Computational Chemistry Package (NWChem) 7.2.3
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--------------------------------------------------------
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@ -122,17 +122,17 @@ task scf property
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Job information
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---------------
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hostname = ja04
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program = /home/workspace/jochena/nwchem/loc-bugfix/bin/LINUX64/nwchem
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date = Wed Jan 3 09:35:21 2024
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hostname = ja31
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program = /home/workspace/jochena/nwchem/iboloc-improvements/bin/LINUX64/nwchem
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date = Thu Jan 16 16:36:35 2025
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compiled = Wed_Jan_03_09:30:30_2024
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source = /home/workspace/jochena/nwchem/loc-bugfix
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nwchem branch = 7.2.1
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nwchem revision = nwchem_on_git-5270-g7a744690ee
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compiled = Thu_Jan_16_16:28:10_2025
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source = /home/workspace/jochena/nwchem/iboloc-improvements
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nwchem branch = 7.2.3
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nwchem revision = nwchem_on_git-5635-gd15debf189
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ga revision = 5.8.0
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use scalapack = F
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input = /home/workspace/jochena/nwchem/loc-bugfix/QA/tests/localize-ibo-aa/localize-ibo-aa.nw
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input = /home/workspace/jochena/nwchem/iboloc-improvements/QA/tests/localize-ibo-aa/localize-ibo-aa.nw
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prefix = testjob.
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data base = ./testjob.db
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status = startup
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@ -144,8 +144,8 @@ task scf property
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Memory information
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------------------
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heap = 6553594 doubles = 50.0 Mbytes
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stack = 6553599 doubles = 50.0 Mbytes
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heap = 6553598 doubles = 50.0 Mbytes
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stack = 6553595 doubles = 50.0 Mbytes
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global = 13107200 doubles = 100.0 Mbytes (distinct from heap & stack)
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total = 26214393 doubles = 200.0 Mbytes
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verify = yes
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@ -264,7 +264,7 @@ task scf property
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library name resolved from: environment
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library file name is: <
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/home/workspace/jochena/nwchem/loc-bugfix/src/basis/libraries/>
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/home/workspace/jochena/nwchem/iboloc-improvements/src/basis/libraries/>
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@ -277,7 +277,7 @@ task scf property
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library name resolved from: environment
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library file name is: <
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/home/workspace/jochena/nwchem/loc-bugfix/src/basis/libraries/>
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/home/workspace/jochena/nwchem/iboloc-improvements/src/basis/libraries/>
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Basis "iao basis" -> "" (spherical)
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-----
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@ -486,7 +486,7 @@ task scf property
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LUMO = -0.055429
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Starting SCF solution at 0.2s
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Starting SCF solution at 0.1s
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@ -504,19 +504,19 @@ task scf property
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1 -265.3310324443 1.42D+00 2.92D-01 0.2
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2 -265.4360577045 4.13D-01 8.78D-02 0.3
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3 -265.4514376314 3.64D-02 9.22D-03 0.5
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4 -265.4516512505 1.03D-03 2.34D-04 0.7
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5 -265.4516513711 7.80D-06 1.92D-06 0.9
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4 -265.4516512505 1.03D-03 2.34D-04 0.8
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5 -265.4516513711 7.80D-06 1.92D-06 1.1
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Final RHF results
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------------------
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Total SCF energy = -265.451651371051
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Total SCF energy = -265.451651371050
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One-electron energy = -682.442839763841
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Two-electron energy = 255.473969802116
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Two-electron energy = 255.473969802115
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Nuclear repulsion energy = 161.517218590675
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Time for solution = 0.7s
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Time for solution = 1.0s
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Final eigenvalues
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@ -557,7 +557,7 @@ task scf property
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-------------------------------------
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Vector 6 Occ=2.000000D+00 E=-1.441125D+00
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MO Center= -1.1D+00, 2.6D-02, 7.5D-17, r^2= 1.2D+00
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MO Center= -1.1D+00, 2.6D-02, 5.0D-17, r^2= 1.2D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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58 0.413566 5 O s 30 0.293845 3 C s
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@ -565,7 +565,7 @@ task scf property
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57 0.208468 5 O s 45 0.150994 4 O s
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Vector 7 Occ=2.000000D+00 E=-1.338769D+00
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MO Center= -9.1D-01, -4.1D-01, -5.3D-17, r^2= 1.4D+00
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MO Center= -9.1D-01, -4.1D-01, 1.3D-16, r^2= 1.4D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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44 0.424994 4 O s 58 -0.352816 5 O s
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@ -574,7 +574,7 @@ task scf property
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57 -0.176450 5 O s
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Vector 8 Occ=2.000000D+00 E=-1.070923D+00
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MO Center= 1.1D+00, 2.8D-01, 1.6D-17, r^2= 1.5D+00
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MO Center= 1.1D+00, 2.8D-01, 7.0D-17, r^2= 1.5D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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16 0.400200 2 C s 2 0.337172 1 C s
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@ -582,7 +582,7 @@ task scf property
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17 0.160365 2 C s
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Vector 9 Occ=2.000000D+00 E=-8.974613D-01
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MO Center= 2.3D-01, 2.6D-01, -3.0D-17, r^2= 3.3D+00
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MO Center= 2.3D-01, 2.6D-01, -1.1D-18, r^2= 3.3D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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30 -0.305983 3 C s 2 0.303431 1 C s
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@ -591,7 +591,7 @@ task scf property
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1 -0.152955 1 C s
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Vector 10 Occ=2.000000D+00 E=-7.642057D-01
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MO Center= 1.6D-01, 3.0D-01, 1.4D-16, r^2= 4.1D+00
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MO Center= 1.6D-01, 3.0D-01, 1.1D-16, r^2= 4.1D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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60 0.316925 5 O px 16 -0.241192 2 C s
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@ -601,7 +601,7 @@ task scf property
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4 0.156757 1 C px 71 0.155748 6 H s
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Vector 11 Occ=2.000000D+00 E=-7.114488D-01
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MO Center= 2.7D-01, 9.8D-03, -2.5D-16, r^2= 3.1D+00
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MO Center= 2.7D-01, 9.8D-03, -1.4D-16, r^2= 3.1D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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19 0.248395 2 C py 81 0.212079 8 H s
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@ -611,7 +611,7 @@ task scf property
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44 0.168207 4 O s 46 -0.165171 4 O px
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Vector 12 Occ=2.000000D+00 E=-6.942998D-01
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MO Center= -5.7D-01, -1.8D-01, -7.4D-17, r^2= 3.0D+00
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MO Center= -5.7D-01, -1.8D-01, 2.2D-16, r^2= 3.0D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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61 0.332130 5 O py 47 -0.285481 4 O py
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@ -621,7 +621,7 @@ task scf property
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33 0.150516 3 C py
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Vector 13 Occ=2.000000D+00 E=-6.290129D-01
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MO Center= -9.9D-01, 1.2D-01, 4.4D-16, r^2= 1.6D+00
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MO Center= -9.9D-01, 1.2D-01, -5.1D-16, r^2= 1.6D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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62 0.438625 5 O pz 65 0.308876 5 O pz
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@ -629,7 +629,7 @@ task scf property
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51 0.167682 4 O pz 37 0.158757 3 C pz
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Vector 14 Occ=2.000000D+00 E=-6.234118D-01
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MO Center= 8.0D-01, 1.3D-02, -4.6D-16, r^2= 3.8D+00
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MO Center= 8.0D-01, 1.3D-02, -3.4D-16, r^2= 3.8D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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4 0.334286 1 C px 76 0.262842 7 H s
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@ -638,7 +638,7 @@ task scf property
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18 -0.161739 2 C px
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Vector 15 Occ=2.000000D+00 E=-5.982438D-01
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MO Center= -2.3D-02, 2.4D-01, -8.4D-17, r^2= 3.5D+00
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MO Center= -2.3D-02, 2.4D-01, -8.5D-17, r^2= 3.5D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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61 0.305744 5 O py 18 0.273635 2 C px
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@ -648,7 +648,7 @@ task scf property
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33 -0.180575 3 C py 71 -0.170295 6 H s
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Vector 16 Occ=2.000000D+00 E=-5.496397D-01
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MO Center= 1.1D+00, 6.0D-02, 5.2D-17, r^2= 3.3D+00
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MO Center= 1.1D+00, 6.0D-02, 1.5D-16, r^2= 3.3D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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5 0.298431 1 C py 71 -0.271981 6 H s
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@ -657,7 +657,7 @@ task scf property
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33 0.163556 3 C py 61 -0.150120 5 O py
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Vector 17 Occ=2.000000D+00 E=-4.889073D-01
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MO Center= -9.0D-01, -2.5D-01, -2.7D-16, r^2= 2.0D+00
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MO Center= -9.0D-01, -2.5D-01, -3.3D-16, r^2= 2.0D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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62 -0.430815 5 O pz 48 0.407766 4 O pz
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@ -665,7 +665,7 @@ task scf property
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34 0.166236 3 C pz
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Vector 18 Occ=2.000000D+00 E=-4.582158D-01
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MO Center= -5.2D-01, -7.3D-01, 1.5D-18, r^2= 1.9D+00
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MO Center= -5.2D-01, -7.3D-01, 4.7D-17, r^2= 1.9D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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46 0.549426 4 O px 49 0.417524 4 O px
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@ -673,7 +673,7 @@ task scf property
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64 -0.174821 5 O py 18 0.151160 2 C px
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Vector 19 Occ=2.000000D+00 E=-4.009704D-01
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MO Center= 1.1D+00, 1.5D-01, 2.8D-16, r^2= 2.0D+00
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MO Center= 1.1D+00, 1.5D-01, -3.6D-16, r^2= 2.0D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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20 0.384445 2 C pz 6 0.352495 1 C pz
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@ -681,7 +681,7 @@ task scf property
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48 -0.214439 4 O pz 51 -0.173233 4 O pz
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Vector 20 Occ=0.000000D+00 E= 9.067747D-02
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MO Center= 8.9D-01, 1.5D-02, 1.4D-16, r^2= 3.0D+00
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MO Center= 8.9D-01, 1.5D-02, 2.9D-16, r^2= 3.0D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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9 0.621145 1 C pz 23 -0.459696 2 C pz
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@ -691,7 +691,7 @@ task scf property
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65 0.155474 5 O pz
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Vector 21 Occ=0.000000D+00 E= 1.933962D-01
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MO Center= -2.6D+00, 1.3D-01, -3.8D-16, r^2= 2.6D+00
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MO Center= -2.6D+00, 1.3D-01, 3.3D-16, r^2= 2.6D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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87 1.532433 9 H s 17 -0.762684 2 C s
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@ -701,7 +701,7 @@ task scf property
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60 0.181785 5 O px 3 0.180050 1 C s
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Vector 22 Occ=0.000000D+00 E= 1.990748D-01
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MO Center= 2.4D+00, 1.2D+00, 7.7D-17, r^2= 4.4D+00
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MO Center= 2.4D+00, 1.2D+00, 8.2D-17, r^2= 4.4D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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3 1.857859 1 C s 77 -1.791874 7 H s
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@ -711,7 +711,7 @@ task scf property
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8 0.218519 1 C py 35 0.169789 3 C px
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Vector 23 Occ=0.000000D+00 E= 2.314259D-01
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MO Center= 1.7D+00, -2.0D-01, -1.4D-15, r^2= 6.0D+00
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MO Center= 1.7D+00, -2.0D-01, 1.2D-15, r^2= 6.0D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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3 1.936960 1 C s 72 -1.805329 6 H s
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@ -720,7 +720,7 @@ task scf property
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8 -0.489914 1 C py 5 -0.154259 1 C py
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Vector 24 Occ=0.000000D+00 E= 2.626515D-01
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MO Center= 1.3D-01, -2.5D-02, 3.0D-15, r^2= 2.9D+00
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MO Center= 1.3D-01, -2.5D-02, 6.0D-16, r^2= 2.9D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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37 -0.804941 3 C pz 23 0.756689 2 C pz
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@ -730,7 +730,7 @@ task scf property
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62 0.158924 5 O pz
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Vector 25 Occ=0.000000D+00 E= 2.688800D-01
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MO Center= 1.9D+00, 3.8D-01, -1.9D-16, r^2= 6.9D+00
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MO Center= 1.9D+00, 3.8D-01, -1.1D-15, r^2= 6.9D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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77 -1.706163 7 H s 72 1.689090 6 H s
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@ -740,7 +740,7 @@ task scf property
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87 -0.319009 9 H s 3 -0.288918 1 C s
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Vector 26 Occ=0.000000D+00 E= 3.855495D-01
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MO Center= -4.6D-01, -2.3D-01, -1.3D-15, r^2= 3.7D+00
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MO Center= -4.6D-01, -2.3D-01, 5.2D-16, r^2= 3.7D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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31 4.026240 3 C s 45 -1.439431 4 O s
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@ -750,7 +750,7 @@ task scf property
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50 -0.560923 4 O py 82 -0.528079 8 H s
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Vector 27 Occ=0.000000D+00 E= 4.475195D-01
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MO Center= 5.8D-01, 2.5D-01, 3.0D-16, r^2= 3.9D+00
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MO Center= 5.8D-01, 2.5D-01, 1.5D-16, r^2= 3.9D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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21 3.533345 2 C px 3 -2.731556 1 C s
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@ -760,7 +760,7 @@ task scf property
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7 0.878572 1 C px 30 0.524028 3 C s
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Vector 28 Occ=0.000000D+00 E= 4.523376D-01
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MO Center= 1.5D+00, -1.4D-01, 5.7D-17, r^2= 4.3D+00
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MO Center= 1.5D+00, -1.4D-01, -2.4D-16, r^2= 4.3D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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17 6.048068 2 C s 3 -4.672145 1 C s
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@ -770,7 +770,7 @@ task scf property
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59 -0.983223 5 O s 36 0.975052 3 C py
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Vector 29 Occ=0.000000D+00 E= 4.789847D-01
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MO Center= 2.6D-01, 3.3D-01, -2.4D-17, r^2= 3.8D+00
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MO Center= 2.6D-01, 3.3D-01, 1.2D-17, r^2= 3.8D+00
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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17 2.858248 2 C s 3 -2.090889 1 C s
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@ -780,7 +780,7 @@ task scf property
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35 0.814942 3 C px 63 0.614144 5 O px
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||||
Vector 30 Occ=0.000000D+00 E= 5.702926D-01
|
||||
MO Center= 1.4D+00, 5.8D-01, 4.7D-15, r^2= 2.8D+00
|
||||
MO Center= 1.4D+00, 5.8D-01, 1.7D-15, r^2= 2.8D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
17 2.332617 2 C s 31 -1.303425 3 C s
|
||||
|
|
@ -830,7 +830,7 @@ task scf property
|
|||
2 1 1 0 0.077897 0.000000 0.000002
|
||||
2 1 0 1 -0.000000 0.000000 0.000000
|
||||
2 0 2 0 -24.880694 0.000000 90.697964
|
||||
2 0 1 1 0.000000 0.000000 0.000000
|
||||
2 0 1 1 -0.000000 0.000000 0.000000
|
||||
2 0 0 2 -22.450650 0.000000 0.000000
|
||||
|
||||
|
||||
|
|
@ -860,45 +860,40 @@ task scf property
|
|||
3 2.1535052593 1.5156908043 6.80D-01
|
||||
4 2.1555044144 1.5083642626 1.99D-01
|
||||
5 2.1555070455 1.5083594177 8.89D-03
|
||||
6 2.1555070209 1.5083589529 8.63D-05
|
||||
7 2.1555070209 1.5083589538 6.36D-06
|
||||
8 2.1555070209 1.5083589538 9.22D-08
|
||||
9 2.1555070209 1.5083589538 5.27D-09
|
||||
6 2.1555070222 1.5083589530 8.63D-05
|
||||
7 2.1555070222 1.5083589538 6.36D-06
|
||||
8 2.1555070222 1.5083589538 9.22D-08
|
||||
9 2.1555070222 1.5083589538 5.27D-09
|
||||
|
||||
IBO loc: largest element in C(MO,T) C(MO) -1: 0.00000000
|
||||
should be zero, for IBOs in the IAO basis
|
||||
|
||||
IAO-IBO localized orbitals
|
||||
IBOs (occ) :
|
||||
|
||||
1 -20.408687 2.000 5( 1.00)
|
||||
2 -20.147892 2.000 4( 1.00)
|
||||
3 -11.292087 2.000 3( 1.00)
|
||||
4 -11.136773 2.000 1( 1.00)
|
||||
5 -11.124537 2.000 2( 1.00)
|
||||
6 -1.380469 2.000 4( 0.60) 3( 0.40)
|
||||
7 -1.136467 2.000 5( 0.64) 3( 0.36)
|
||||
8 -1.090083 2.000 4( 1.00)
|
||||
9 -1.040643 2.000 5( 0.69) 9( 0.31)
|
||||
10 -1.025814 2.000 2( 0.50) 1( 0.50)
|
||||
11 -0.908331 2.000 3( 0.51) 2( 0.48)
|
||||
12 -0.840377 2.000 5( 0.99)
|
||||
13 -0.734854 2.000 1( 0.57) 7( 0.42)
|
||||
14 -0.727325 2.000 1( 0.58) 6( 0.41)
|
||||
15 -0.726630 2.000 2( 0.57) 8( 0.42)
|
||||
16 -0.567506 2.000 5( 0.93) 3( 0.06) 4( 0.01)
|
||||
17 -0.527005 2.000 4( 0.73) 3( 0.26)
|
||||
18 -0.507592 2.000 4( 0.93) 3( 0.04) 5( 0.01) 2( 0.01)
|
||||
19 -0.424380 2.000 2( 0.53) 1( 0.43) 3( 0.04)
|
||||
orbital e(au) occ atom(weight) ...
|
||||
1 -20.40869 2.000 5( 1.00)
|
||||
2 -20.14789 2.000 4( 1.00)
|
||||
3 -11.29209 2.000 3( 1.00)
|
||||
4 -11.13677 2.000 1( 1.00)
|
||||
5 -11.12454 2.000 2( 1.00)
|
||||
6 -1.38047 2.000 4( 0.60) 3( 0.40)
|
||||
7 -1.13647 2.000 5( 0.64) 3( 0.36)
|
||||
8 -1.09008 2.000 4( 1.00)
|
||||
9 -1.04064 2.000 5( 0.69) 9( 0.31)
|
||||
10 -1.02581 2.000 2( 0.50) 1( 0.50)
|
||||
11 -0.90833 2.000 3( 0.51) 2( 0.48)
|
||||
12 -0.84038 2.000 5( 0.99)
|
||||
13 -0.73485 2.000 1( 0.57) 7( 0.42)
|
||||
14 -0.72732 2.000 1( 0.58) 6( 0.41)
|
||||
15 -0.72663 2.000 2( 0.57) 8( 0.42)
|
||||
16 -0.56751 2.000 5( 0.93) 3( 0.06) 4( 0.01)
|
||||
17 -0.52700 2.000 4( 0.73) 3( 0.26)
|
||||
18 -0.50759 2.000 4( 0.93) 3( 0.04) 5( 0.01) 2( 0.01)
|
||||
19 -0.42438 2.000 2( 0.53) 1( 0.43) 3( 0.04)
|
||||
|
||||
|
||||
IBO localization (occ): IBOs will be stored
|
||||
in file locorb.movecs, number
|
||||
1 to 19
|
||||
|
||||
|
||||
IBO loc: largest element in C(iao,T) S C(iao) -1: 0.00000000
|
||||
Significant deviations from zero may indicate
|
||||
elevated numerical noise in the IAO generation
|
||||
in file locorb.movecs, number 1 to 19
|
||||
|
||||
non-zero singular values: 10
|
||||
|
||||
|
|
@ -907,41 +902,60 @@ task scf property
|
|||
|
||||
iter Max. delocal Mean delocal Converge
|
||||
---- ------------ ------------ --------
|
||||
1 7.4855751970 4.3168336458 0.00D+00
|
||||
2 2.3398085416 2.0873841008 7.55D-01
|
||||
3 2.1346570467 1.9908868937 3.58D-01
|
||||
4 2.1348158454 1.9903813928 2.36D-02
|
||||
5 2.1348018590 1.9903804763 1.30D-03
|
||||
6 2.1348017645 1.9903804752 8.92D-05
|
||||
7 2.1348017626 1.9903804751 5.81D-06
|
||||
8 2.1348017626 1.9903804751 3.87D-07
|
||||
9 2.1348017626 1.9903804751 2.53D-08
|
||||
10 2.1348017626 1.9903804751 0.00D+00
|
||||
1 6.6031445756 4.4384470629 0.00D+00
|
||||
2 3.0584618366 2.2466979528 7.65D-01
|
||||
3 2.1352648694 1.9905418351 6.92D-01
|
||||
4 2.1347623003 1.9903836321 1.34D-02
|
||||
5 2.1348015924 1.9903804792 3.23D-03
|
||||
6 2.1348017600 1.9903804746 2.04D-04
|
||||
7 2.1348017624 1.9903804750 1.43D-05
|
||||
8 2.1348017624 1.9903804750 9.45D-07
|
||||
9 2.1348017624 1.9903804750 6.17D-08
|
||||
10 2.1348017624 1.9903804750 5.27D-09
|
||||
|
||||
IBO loc: largest element in C(MO,T) C(MO) -1: 0.00000000
|
||||
should be zero, for IBOs in the IAO basis
|
||||
|
||||
IAO-IBO localized orbitals
|
||||
IBOs (vir) :
|
||||
|
||||
1 0.209314 0.000 1( 0.55) 2( 0.44)
|
||||
2 0.251712 0.000 3( 0.64) 4( 0.25) 5( 0.07) 2( 0.03)
|
||||
3 0.441767 0.000 9( 0.69) 5( 0.30)
|
||||
4 0.571110 0.000 7( 0.57) 1( 0.42)
|
||||
5 0.576430 0.000 6( 0.58) 1( 0.41)
|
||||
6 0.588168 0.000 8( 0.57) 2( 0.42)
|
||||
7 0.612417 0.000 3( 0.61) 5( 0.34) 4( 0.04)
|
||||
8 0.678788 0.000 2( 0.50) 3( 0.47) 4( 0.02)
|
||||
9 0.845663 0.000 3( 0.59) 4( 0.40)
|
||||
10 0.862369 0.000 1( 0.50) 2( 0.50)
|
||||
orbital e(au) occ atom(weight) ...
|
||||
1 0.20931 0.000 1( 0.55) 2( 0.44)
|
||||
2 0.25171 0.000 3( 0.64) 4( 0.25) 5( 0.07) 2( 0.03)
|
||||
3 0.44177 0.000 9( 0.69) 5( 0.30)
|
||||
4 0.57111 0.000 7( 0.57) 1( 0.42)
|
||||
5 0.57643 0.000 6( 0.58) 1( 0.41)
|
||||
6 0.58817 0.000 8( 0.57) 2( 0.42)
|
||||
7 0.61242 0.000 3( 0.61) 5( 0.34) 4( 0.04)
|
||||
8 0.67879 0.000 2( 0.50) 3( 0.47) 4( 0.02)
|
||||
9 0.84566 0.000 3( 0.59) 4( 0.40)
|
||||
10 0.86237 0.000 1( 0.50) 2( 0.50)
|
||||
|
||||
|
||||
IBO localization (vir): IBOs will be stored
|
||||
in file locorb.movecs, number
|
||||
20 to 29
|
||||
in file locorb.movecs, number 20 to 29
|
||||
|
||||
IBO transformation (occ.) written to file
|
||||
./testjob.lmotrans
|
||||
|
||||
IAO-based populations
|
||||
----------------------------
|
||||
|
||||
Atom # Charge
|
||||
--------- ----------------
|
||||
C 1 -0.184
|
||||
C 2 -0.209
|
||||
C 3 0.641
|
||||
O 4 -0.545
|
||||
O 5 -0.537
|
||||
H 6 0.161
|
||||
H 7 0.148
|
||||
H 8 0.150
|
||||
H 9 0.375
|
||||
----------------------------
|
||||
sum 0.000
|
||||
|
||||
IAOs saved to file iaos.movecs (29 orbitals)
|
||||
|
||||
Exiting Localization driver routine
|
||||
|
||||
-------------
|
||||
|
|
@ -967,7 +981,7 @@ task scf property
|
|||
|
||||
1 a.u. = 2.541766 Debyes
|
||||
|
||||
Task times cpu: 0.9s wall: 0.9s
|
||||
Task times cpu: 1.1s wall: 1.1s
|
||||
|
||||
|
||||
NWChem Input Module
|
||||
|
|
@ -989,7 +1003,7 @@ MA usage statistics:
|
|||
current number of blocks 0 0
|
||||
maximum number of blocks 22 14
|
||||
current total bytes 0 0
|
||||
maximum total bytes 139408 22511320
|
||||
maximum total bytes 139376 22511288
|
||||
maximum total K-bytes 140 22512
|
||||
maximum total M-bytes 1 23
|
||||
|
||||
|
|
@ -1047,4 +1061,4 @@ MA usage statistics:
|
|||
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
|
||||
A. T. Wong, Z. Zhang.
|
||||
|
||||
Total times cpu: 1.0s wall: 1.0s
|
||||
Total times cpu: 1.2s wall: 1.2s
|
||||
|
|
|
|||
File diff suppressed because it is too large
Load diff
|
|
@ -64,6 +64,15 @@ c name
|
|||
continue ! let's hope the file name is OK ...
|
||||
end if
|
||||
|
||||
c ... jochen: nwchem gives an error if the number of MOs in subroutine
|
||||
c argument nmo, and more importantly the column dimensions of GA vectors
|
||||
c is smaller than what's in the movecs file from the SCF. The following
|
||||
c small code block is intended to fix this
|
||||
|
||||
if (nmo.lt.nmo_molec(1) .or. nmo.lt.nmo_molec(2)) then
|
||||
nmo_molec(:) = nmo
|
||||
end if
|
||||
|
||||
c write (luout,*) 'writing localized MOs to file ',trim(movecs)
|
||||
|
||||
if (.not. movecs_write(rtdb, basis, filename,
|
||||
|
|
|
|||
|
|
@ -1,6 +1,8 @@
|
|||
|
||||
subroutine ibo_localization(rtdb, geom, ltyp, basis, g_movecs,
|
||||
& nocc, nvir, nmo, nbf, natoms, eval, occ, c, pop, list)
|
||||
subroutine ibo_localization(rtdb, geom, ltyp, basis,
|
||||
& g_smat, g_movecs,
|
||||
& nocc, nvir, nmo, nbf, natoms, eval, occ, c, pop, cpop, list,
|
||||
& have_iao, g_iao, have_mbs, minbas)
|
||||
|
||||
c =================================================================
|
||||
c IAO construction and generation of occupied or virtual IBOs.
|
||||
|
|
@ -43,18 +45,19 @@ c subroutine arguments:
|
|||
|
||||
integer rtdb, geom, basis
|
||||
character*(3) ltyp
|
||||
integer g_movecs
|
||||
integer g_smat, g_movecs, g_iao
|
||||
integer nocc, nvir, nmo, nbf, natoms
|
||||
double precision eval(nbf), occ(nbf), c(nbf,2)
|
||||
double precision pop(natoms)
|
||||
double precision pop(natoms), cpop(natoms)
|
||||
integer list(natoms)
|
||||
logical have_iao, have_mbs
|
||||
integer minbas
|
||||
|
||||
c local GA handles:
|
||||
|
||||
integer g_s2, g_s12, g_p12, g_p21
|
||||
integer g_ctilde, g_iao, g_mo
|
||||
integer g_ctilde, g_mo
|
||||
integer g_temp, g_tmp1, g_tmp2, g_cib, g_u, g_vt
|
||||
integer g_smat
|
||||
|
||||
c local variables:
|
||||
|
||||
|
|
@ -74,8 +77,7 @@ c local variables:
|
|||
|
||||
integer
|
||||
& mnbf, iao_mxprim, iao_mxang, iao_mxcont,
|
||||
& iao_mxnbf_cn, iao_mxnbf_ce, iao_nshells,
|
||||
& minbas
|
||||
& iao_mxnbf_cn, iao_mxnbf_ce, iao_nshells
|
||||
|
||||
double precision minval, swap
|
||||
integer l_val, k_val
|
||||
|
|
@ -86,53 +88,69 @@ c local variables:
|
|||
integer ga_create_atom_blocked
|
||||
external ga_create_atom_blocked
|
||||
|
||||
character*(16) pname
|
||||
character*(16) pname, st1, st2
|
||||
|
||||
c =================================================================
|
||||
|
||||
pname = 'ibo_localization'
|
||||
|
||||
dbg = 0
|
||||
master = ga_nodeid().eq.0
|
||||
dbg = 0 ! set >0 for code development
|
||||
master = ga_nodeid().eq.0 ! running on master node?
|
||||
debug = (dbg>0) .and. master ! .true. during development
|
||||
|
||||
if (ltyp.ne.'occ' .and. ltyp.ne.'vir') call errquit
|
||||
& (pname//': loc. type unknown', 0, BASIS_ERR)
|
||||
|
||||
if(debug) then
|
||||
if (ltyp.eq.'occ') write (luout,*)
|
||||
& 'entering occupied IBO localization'
|
||||
if (ltyp.eq.'vir') write (luout,*)
|
||||
& 'entering virtual IBO localization'
|
||||
end if
|
||||
write(luout,*) 'entering IBO localization '//ltyp
|
||||
if (have_iao) then
|
||||
write(luout,*) 'IAOs already available. skipping...'
|
||||
else
|
||||
write(luout,*) 'IAOs need to be generated.'
|
||||
end if
|
||||
if (have_mbs) then
|
||||
write(luout,*) 'minbas already available. skipping...'
|
||||
else
|
||||
write(luout,*) 'minbas needs to be generated.'
|
||||
end if
|
||||
end if ! debug
|
||||
|
||||
if (.not. geom_num_core(rtdb, geom, 'ddscf', ncore)) ncore = 0
|
||||
|
||||
if (debug) write (luout,*) 'ncore = ',ncore
|
||||
|
||||
c copy the occupied CMOs to g_mo. Maybe needed later
|
||||
|
||||
if (.not. ga_create(MT_DBL, nbf, nocc, 'loc:g_mo',
|
||||
& nbf, 0, g_mo)) call errquit(pname//': g_mo',0, GA_ERR)
|
||||
|
||||
call ga_copy_patch('n',
|
||||
& g_movecs, 1, nbf, 1, nocc,
|
||||
& g_mo, 1, nbf, 1, nocc)
|
||||
|
||||
if (debug) write (luout,*) 'movecs(occ) -> mo'
|
||||
|
||||
c ------------------------------
|
||||
c construct IAOs in the AO basis
|
||||
c ------------------------------
|
||||
c ------------------------------------------
|
||||
c create or query the minimal basis (minbas)
|
||||
c ------------------------------------------
|
||||
|
||||
c Note:
|
||||
c Basis 1 is the AO basis used in the SCF calculation
|
||||
c Basis 2 is the minimal auxiliary basis
|
||||
c Basis 2 is minbas
|
||||
|
||||
c AO Overlap Matrix S1 -> g_smat:
|
||||
c minbas overlap S2 -> g_s2 basis needs to defined in
|
||||
c the input as "iao basis"
|
||||
|
||||
g_smat = ga_create_atom_blocked(geom, basis, 'loc:smat')
|
||||
call ga_zero(g_smat)
|
||||
call int_1e_ga(basis, basis, g_smat, 'overlap', .false.)
|
||||
if (.not.have_mbs) then
|
||||
if (.not. bas_create(minbas, 'iao basis'))
|
||||
& call errquit(pname//': cannot create iao bas', 86, BASIS_ERR)
|
||||
have_mbs = .true.
|
||||
if (debug) write(luout,*) 'minbas created: ',minbas
|
||||
else
|
||||
if (debug) write(luout,*) 'minbas used is: ',minbas
|
||||
end if
|
||||
|
||||
c auxiliary basis overlap S2 -> g_s2 basis needs to defined in
|
||||
c the input as "iao basis". we will now create the basis here and
|
||||
c then calculate the overlap and the mixed ao-iao basis overlap
|
||||
c S12
|
||||
|
||||
if (.not. bas_create(minbas, 'iao basis'))
|
||||
& call errquit(pname//': cannot create iao bas', 86, BASIS_ERR)
|
||||
c load information about minbas
|
||||
|
||||
if (.not. bas_rtdb_load(rtdb, geom, minbas, 'iao basis'))
|
||||
& call errquit(pname//': iao basis not present', 86, BASIS_ERR)
|
||||
|
|
@ -168,6 +186,12 @@ c here and exit with an error if nbf < mnbf
|
|||
if (nbf.lt.mnbf) call errquit
|
||||
& (pname//': nbf < mnbf. cannot handle!', 66, UNKNOWN_ERR)
|
||||
|
||||
c --------------------------------------------------------
|
||||
c construct IAOs in the AO basis if we don't have them yet
|
||||
c --------------------------------------------------------
|
||||
|
||||
if (have_iao) goto 1000
|
||||
|
||||
c create overlap for minbas, and the mixed basis-minbas
|
||||
c overlap S12.
|
||||
c Then we calculate the projectors P12 and P21
|
||||
|
|
@ -242,25 +266,14 @@ c P21 is no longer needed
|
|||
if (.not. ga_destroy(g_p21))
|
||||
& call errquit(pname//': ga_destroy failed g_p21',61, GA_ERR)
|
||||
|
||||
c construct IAOS from occ. MOs:
|
||||
|
||||
c copy the relevant CMOs to g_mo
|
||||
|
||||
if (.not. ga_create(MT_DBL, nbf, nocc, 'loc:g_mo',
|
||||
& nbf, 0, g_mo)) call errquit(pname//': g_mo',0, GA_ERR)
|
||||
|
||||
call ga_copy_patch('n',
|
||||
& g_movecs, 1, nbf, 1, nocc,
|
||||
& g_mo, 1, nbf, 1, nocc)
|
||||
|
||||
if (debug) write (luout,*) 'movecs(occ) -> mo'
|
||||
c construct IAOS from occ. MOs stored in g_mo:
|
||||
|
||||
c create C-tilde from Appendix C of Knizia's IBO paper. g_temp
|
||||
c holds P12 * P21; we won't need it after the next matrix
|
||||
c multiplication
|
||||
|
||||
if (.not. ga_create(MT_DBL, nbf, nocc, 'loc:ctilde',
|
||||
& nbf, 0, g_ctilde)) call errquit('loc_driver: sc',0, GA_ERR)
|
||||
& nbf, 0, g_ctilde)) call errquit(pname//': sc',0, GA_ERR)
|
||||
|
||||
call ga_dgemm('n', 'n', nbf, nocc, nbf,
|
||||
& 1.0d0, g_temp, g_mo, 0.0d0, g_ctilde)
|
||||
|
|
@ -391,6 +404,11 @@ c g_p12 no longer needed
|
|||
if (.not. ga_destroy(g_p12))
|
||||
& call errquit(pname//': ga_destroy failed g_p12',61, GA_ERR)
|
||||
|
||||
have_iao = .true.
|
||||
|
||||
c we jump here in case IAOs were already created
|
||||
1000 continue
|
||||
|
||||
c ---------------------------------------------------------------
|
||||
c IAOs are now in array g_iao. Next, generate occupied or virtual
|
||||
c IBOs, depending on the input settings (ltyp)
|
||||
|
|
@ -404,10 +422,6 @@ c -----------------------
|
|||
|
||||
c note: g_mo already holds the occupied MOs
|
||||
|
||||
if (debug) then
|
||||
write(luout,*) 'movecs(occ) -> mo'
|
||||
end if
|
||||
|
||||
c few more sanity check, just in case
|
||||
if (nocc.gt.mnbf) call errquit
|
||||
& (pname//': nocc > mnbf', 66, UNKNOWN_ERR)
|
||||
|
|
@ -446,6 +460,8 @@ c save a copy of the starting MOs for later
|
|||
|
||||
c perform localization of the MOs in IAO basis:
|
||||
|
||||
if (debug) write(luout,*) 'calling loc. with parameters ',
|
||||
& minbas, nocc, nbf, mnbf, natoms
|
||||
call localizeIBO(minbas, c, g_cib, nocc, nbf, mnbf,
|
||||
& natoms)
|
||||
|
||||
|
|
@ -493,9 +509,11 @@ c via C(iao,T) S C(MO), store in g_tmp2 (and keep the array)
|
|||
|
||||
call ga_dgemm('n', 'n', nbf, nvir, nbf,
|
||||
& 1.0d0, g_smat, g_mo, 0.0d0, g_tmp1)
|
||||
if(debug) write (luout,*) 'smat*mo -> tmp1'
|
||||
|
||||
call ga_dgemm('t', 'n', mnbf, nvir, nbf,
|
||||
& 1.0d0, g_iao, g_tmp1, 0.0d0, g_tmp2)
|
||||
if(debug) write (luout,*) 'iao*tmp1 -> tmp2'
|
||||
|
||||
if (.not. ga_destroy(g_tmp1))
|
||||
& call errquit(pname//': ga_destroy failed g_tmp1',0, GA_ERR)
|
||||
|
|
@ -591,6 +609,8 @@ c dellocate memory used for SVD
|
|||
|
||||
c perform localization of the MOs in IAO basis:
|
||||
|
||||
if (debug) write(luout,*) 'calling loc. with parameters ',
|
||||
& minbas, nsing, nbf, mnbf, natoms
|
||||
call localizeIBO(minbas, c, g_cib, nsing, nbf, mnbf,
|
||||
& natoms)
|
||||
|
||||
|
|
@ -602,6 +622,10 @@ c calculate the localization transform. The starting MOs were
|
|||
c saved in g_tmp2 in the IAO basis
|
||||
c CMOs(iao,T) * LMOs(iao) = localization transform -> g_tmp1
|
||||
|
||||
noff = 0 ! initialize so some compilers stay happy
|
||||
n1 = 0
|
||||
n2 = 0
|
||||
|
||||
if (ltyp.eq.'occ') then
|
||||
|
||||
if (.not. ga_create(MT_DBL, nocc, nocc, 'loc:tmp1',
|
||||
|
|
@ -628,6 +652,8 @@ c CMOs(iao,T) * LMOs(iao) = localization transform -> g_tmp1
|
|||
call ga_dgemm('t', 'n', nvir, nsing, mnbf,
|
||||
& 1.0d0, g_tmp2, g_cib, 0.0d0, g_tmp1)
|
||||
|
||||
else
|
||||
call errquit(pname//': ltyp wrong',0, GA_ERR)
|
||||
end if ! ltyp
|
||||
|
||||
if(noff+n1 > nbf) call errquit (pname//
|
||||
|
|
@ -726,11 +752,13 @@ c copy the IBOs into the relevant part of movecs
|
|||
|
||||
c Analyze localization of each MO: per LMO, a list of atomic
|
||||
c populations is printed in decreasing magnitude, with the
|
||||
c polulations in parentheses. This code is equivalent to the on
|
||||
c populations in parentheses. This code is equivalent to the one
|
||||
c found in the Pipek-Mezey localization routine
|
||||
|
||||
if (master) then
|
||||
write(luout,'(/1x,a/)') 'IAO-IBO localized orbitals'
|
||||
write(luout,'(/1x,a/)') 'IBOs ('//ltyp//') :'
|
||||
write(luout,*)
|
||||
& 'orbital e(au) occ atom(weight) ...'
|
||||
do s = 1, n2
|
||||
call ga_get(g_cib, 1, mnbf, s, s, c(1,1), 1)
|
||||
nlist = 0
|
||||
|
|
@ -742,6 +770,12 @@ c found in the Pipek-Mezey localization routine
|
|||
do u = bflo, bfhi
|
||||
qas = qas + c(u,1)*c(u,1)
|
||||
end do
|
||||
|
||||
c save cumulative IAO populations for later use:
|
||||
if(ltyp.eq.'occ') then
|
||||
cpop(a) = cpop(a) + qas
|
||||
end if
|
||||
|
||||
if (abs(qas) .gt. 0.01d0) then
|
||||
nlist = nlist + 1
|
||||
list(nlist) = a
|
||||
|
|
@ -762,31 +796,24 @@ c found in the Pipek-Mezey localization routine
|
|||
end do
|
||||
write(luout,9002) s, eval(s+noff),
|
||||
& occ(s+noff),(list(a), pop(a), a=1,nlist)
|
||||
9002 format(i5, 1x, f14.6,1x, f5.3, 1x,100(2x,i4,'(',f5.2,')'))
|
||||
end do
|
||||
9002 format(i8, 1x, f13.5,1x, f5.3,1x,100(2x,i5,'(',f5.2,')'))
|
||||
end do ! loop s
|
||||
write(luout,*)
|
||||
call util_flush(luout)
|
||||
end if
|
||||
|
||||
end if ! master
|
||||
|
||||
if (.not. ga_destroy(g_cib))
|
||||
& call errquit(pname//': ga_destroy failed g_cib',0, GA_ERR)
|
||||
|
||||
c deallocate remaining arrays that are no longer needed
|
||||
call ga_brdcst(MT_DBL,cpop,natoms,0)
|
||||
|
||||
if (.not. ga_destroy(g_iao)) call errquit(
|
||||
& pname//': error destroying g_iao',0, GA_ERR)
|
||||
c deallocate remaining arrays that are no longer needed,
|
||||
c write a summary about the IBOs stored on file, and return
|
||||
|
||||
if (.not. ga_destroy(g_mo)) call errquit(
|
||||
& pname//': error destroying g_mo',0, GA_ERR)
|
||||
|
||||
c smat not needed anymore
|
||||
if (.not. ga_destroy(g_smat)) call errquit(
|
||||
& pname//': error destroying g_smat',0, GA_ERR)
|
||||
|
||||
c destroy minimal basis (iao basis)
|
||||
if (.not.bas_destroy(minbas))
|
||||
& call errquit(pname//'iao bas_destroy failed',0,BASIS_ERR)
|
||||
|
||||
if (ltyp.eq.'occ') then
|
||||
n1 = 1
|
||||
n2 = nocc
|
||||
|
|
@ -795,11 +822,17 @@ c destroy minimal basis (iao basis)
|
|||
n2 = nocc + nsing
|
||||
end if
|
||||
|
||||
if (master) write(luout,
|
||||
& '(/1x,a,a,a/1x,a/1x,i10,2x,a,1x,i10/)')
|
||||
& 'IBO localization (',ltyp,'): IBOs will be stored',
|
||||
& 'in file locorb.movecs, number ',n1, 'to', n2
|
||||
write(st1,'(i0)') n1
|
||||
write(st2,'(i0)') n2
|
||||
|
||||
if (master) write(luout,
|
||||
& '(/1x,a,a,a/1x,a,1x,a,1x,a,1x,a/)')
|
||||
& 'IBO localization (',ltyp,'): IBOs will be stored',
|
||||
& 'in file locorb.movecs, number',
|
||||
& trim(st1), 'to', trim(st2)
|
||||
|
||||
call ga_sync()
|
||||
|
||||
return
|
||||
|
||||
end
|
||||
|
|
@ -946,8 +979,8 @@ c -----------------------------------------------------------------
|
|||
|
||||
end if
|
||||
|
||||
call ga_sync()
|
||||
call ga_brdcst(1,values,nsing*8,0)
|
||||
c call ga_sync()
|
||||
call ga_brdcst(MT_DBL,values,nsing*8,0)
|
||||
call ga_sync()
|
||||
|
||||
end
|
||||
|
|
|
|||
|
|
@ -46,12 +46,12 @@ c subroutine arguments:
|
|||
c local GA handles:
|
||||
integer g_uc(4), g_smat, g_sc, g_t
|
||||
integer g_movecs(2), g_cmo(2), g_temp, g_tmp1, g_tmp2
|
||||
integer g_sc0
|
||||
integer g_sc0, g_iao(2)
|
||||
|
||||
c MA variables:
|
||||
integer l_c, k_c, l_sc, k_sc, l_eval, k_eval, l_occ, k_occ
|
||||
integer l_dip(3), k_dip(3)
|
||||
integer l_pop, k_pop, l_list, k_list
|
||||
integer l_pop, k_pop, l_cpop, k_cpop, l_list, k_list
|
||||
integer l_iloc, k_iloc
|
||||
|
||||
c other local variables:
|
||||
|
|
@ -87,7 +87,10 @@ c other local variables:
|
|||
external file_write_ga
|
||||
|
||||
logical debug, master
|
||||
logical oprint
|
||||
logical oprint, have_iao(2), have_mbs
|
||||
data have_iao(1), have_iao(2)/.false.,.false./
|
||||
integer minbas
|
||||
data have_mbs/.false./
|
||||
|
||||
integer ga_create_atom_blocked
|
||||
external ga_create_atom_blocked
|
||||
|
|
@ -98,6 +101,9 @@ c other local variables:
|
|||
character*(19) pname
|
||||
character*(3) ltyp
|
||||
|
||||
character*(16) tag
|
||||
double precision atxyz(3), q_nuc, q_mol
|
||||
|
||||
c ==================================================================
|
||||
|
||||
pname = 'localization_driver'
|
||||
|
|
@ -591,12 +597,23 @@ c allocate memory
|
|||
if (.not. ma_push_get(mt_dbl, natoms, 'pop', l_pop, k_pop))
|
||||
& call errquit(pname//': loc:pop', 0, MA_ERR)
|
||||
|
||||
if (.not. ma_push_get(mt_dbl, natoms*nspin,'cpop',
|
||||
& l_cpop,k_cpop))
|
||||
& call errquit(pname//': loc:cpop', 0, MA_ERR)
|
||||
|
||||
if (.not. ma_push_get(mt_int, natoms, 'list', l_list,
|
||||
& k_list)) call errquit(pname//': loc:list', 0, MA_ERR)
|
||||
|
||||
if (.not. ga_create(MT_DBL, nbf, nmo, 'loc:sc0',
|
||||
& nbf, 0, g_sc0)) call errquit(pname//' ibo: sc0',0, GA_ERR)
|
||||
|
||||
c initialize cumulative IAO populations with zeros
|
||||
do i=1,natoms*nspin
|
||||
dbl_mb(k_cpop+i-1)=0.0d0
|
||||
enddo
|
||||
|
||||
c begin loop over spins
|
||||
|
||||
do ispin = 1,nspin
|
||||
|
||||
if (nspin.eq.1) then
|
||||
|
|
@ -626,49 +643,63 @@ c the localization transformation later for this spin
|
|||
call ga_dgemm('n', 'n', nbf, nmo, nbf,
|
||||
$ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc0)
|
||||
|
||||
if (loc_opt.eq.0) then
|
||||
c note: upon first run of the IBO loc., we need to create the
|
||||
c set of IAOs and the minimal basis (minbas). In a subsequent
|
||||
c run, this is not required again. the corresponsing variable
|
||||
c have_iao(ispin) is initialized as .false. in the declarations
|
||||
c block of this routine. The GA g_iao(ispin) is allocated in
|
||||
c routine ibo_localization and deallocated here. Likewise,
|
||||
c minbas is created in ibo_localization but needs to be
|
||||
c destroyed here.
|
||||
|
||||
have_mbs = .false.
|
||||
|
||||
c localize occupied MOs:
|
||||
|
||||
if (loc_opt.eq.0 .or. loc_opt.eq.2) then
|
||||
ltyp = 'occ'
|
||||
|
||||
call ibo_localization(rtdb, geom, ltyp, basis,
|
||||
& g_smat,
|
||||
& g_movecs(ispin),nocc,nvir, nmo, nbf, natoms,
|
||||
& dbl_mb(k_eval+(ispin-1)*nbf),
|
||||
& dbl_mb(k_occ+(ispin-1)*nbf),
|
||||
& dbl_mb(k_c),
|
||||
& dbl_mb(k_pop), int_mb(k_list))
|
||||
& dbl_mb(k_pop),
|
||||
& dbl_mb(k_cpop+(ispin-1)*natoms),
|
||||
& int_mb(k_list),
|
||||
& have_iao(ispin), g_iao(ispin), have_mbs, minbas)
|
||||
|
||||
else if (loc_opt.eq.1) then
|
||||
if (debug) write (luout,*)
|
||||
& pname//': back from ibo_localization (occ)'
|
||||
|
||||
end if
|
||||
|
||||
c localize virtual MOs:
|
||||
|
||||
if(loc_opt.eq.1 .or. loc_opt.eq.2) then
|
||||
ltyp = 'vir'
|
||||
|
||||
call ibo_localization(rtdb, geom, ltyp, basis,
|
||||
& g_smat,
|
||||
& g_movecs(ispin),nocc,nvir, nmo, nbf, natoms,
|
||||
& dbl_mb(k_eval+(ispin-1)*nbf),
|
||||
& dbl_mb(k_occ+(ispin-1)*nbf),
|
||||
& dbl_mb(k_c),
|
||||
& dbl_mb(k_pop), int_mb(k_list))
|
||||
& dbl_mb(k_pop),
|
||||
& dbl_mb(k_cpop+(ispin-1)*natoms),
|
||||
& int_mb(k_list),
|
||||
& have_iao(ispin), g_iao(ispin), have_mbs, minbas)
|
||||
|
||||
else if(loc_opt.eq.2) then
|
||||
ltyp = 'occ'
|
||||
call ibo_localization(rtdb, geom, ltyp, basis,
|
||||
& g_movecs(ispin),nocc,nvir, nmo, nbf, natoms,
|
||||
& dbl_mb(k_eval+(ispin-1)*nbf),
|
||||
& dbl_mb(k_occ+(ispin-1)*nbf),
|
||||
& dbl_mb(k_c),
|
||||
& dbl_mb(k_pop), int_mb(k_list))
|
||||
if (debug) write (luout,*)
|
||||
& pname//': back from ibo_localization (vir)'
|
||||
|
||||
ltyp = 'vir'
|
||||
call ibo_localization(rtdb, geom, ltyp, basis,
|
||||
& g_movecs(ispin),nocc,nvir, nmo, nbf, natoms,
|
||||
& dbl_mb(k_eval+(ispin-1)*nbf),
|
||||
& dbl_mb(k_occ+(ispin-1)*nbf),
|
||||
& dbl_mb(k_c),
|
||||
& dbl_mb(k_pop), int_mb(k_list))
|
||||
end if
|
||||
|
||||
else
|
||||
call errquit(pname//': loc_opt out of range',loc_opt,
|
||||
& UNKNOWN_ERR)
|
||||
|
||||
end if ! loc_opt
|
||||
|
||||
if (debug) write (luout,*)
|
||||
& pname//': back from ibo_localization'
|
||||
c destroy minimal basis (iao basis), it was created in
|
||||
c routine ibo_localization
|
||||
if (.not.bas_destroy(minbas))
|
||||
& call errquit(pname//'iao bas_destroy failed',0,BASIS_ERR)
|
||||
|
||||
c write transformation for this spin to scratch file
|
||||
c (occ-occ transformation only)
|
||||
|
|
@ -704,12 +735,97 @@ c (occ-occ transformation only)
|
|||
|
||||
end if ! save lmotrans for occ MOs
|
||||
|
||||
end do ! ispin
|
||||
end do ! ispin
|
||||
|
||||
c Print IAO population-based atomic charges:
|
||||
|
||||
if (.not. rtdb_get(rtdb, 'charge', mt_dbl, 1, q_mol))
|
||||
& q_mol = 0.0d0
|
||||
|
||||
if(master .and. loc_opt.ne.1) then
|
||||
write(luout,'(/10x,a)') " IAO-based populations "
|
||||
write(luout, '(10x,a)') "----------------------------"
|
||||
|
||||
write(luout,'(/10x,a)') "Atom # Charge"
|
||||
write(luout, '(10x,a)') "--------- ----------------"
|
||||
|
||||
do i=1,natoms
|
||||
c fetch nuclear charge for this atom
|
||||
if (.not.geom_cent_get(geom, i, tag, atxyz, q_nuc))
|
||||
& call errquit (
|
||||
& pname//': cannot get atom info iao chg',1,
|
||||
& UNKNOWN_ERR)
|
||||
|
||||
if (.not. ga_destroy(g_smat)) call errquit(
|
||||
& pname//' ibo: error destroying g_smat',1, GA_ERR)
|
||||
if (.not. ga_destroy(g_sc0)) call errquit(
|
||||
& pname//' ibo: error destroying g_sc0',1, GA_ERR)
|
||||
c IAO atomic charges:
|
||||
rtmp = -dbl_mb(k_cpop+i-1)
|
||||
if (nspin.eq.1) rtmp = rtmp * 2.0d0
|
||||
rtmp = rtmp + q_nuc
|
||||
if (nspin.eq.2) rtmp = rtmp - dbl_mb(k_cpop+i-1+natoms)
|
||||
write(luout, '(t11,a,t14,i6,t23,f10.3)') trim(tag),i, rtmp
|
||||
dbl_mb(k_pop+i-1) = rtmp
|
||||
end do ! i=1,natoms
|
||||
write(luout, '(10x,a)') "----------------------------"
|
||||
|
||||
c Now the IAO populations are in k_pop MA array.
|
||||
c Check if total charge = population; print warning if not.
|
||||
c Use q_nuc to store the total charge temporarily
|
||||
|
||||
q_nuc = 0.0d0
|
||||
do i=1,natoms
|
||||
q_nuc = q_nuc + dbl_mb(k_pop+i-1)
|
||||
end do
|
||||
write(luout, '(t11, a3, t23, f10.3/)') 'sum', q_nuc
|
||||
|
||||
if (dabs(q_mol - q_nuc).gt.1e-8) then
|
||||
write(luout,'(/1x,a,1x,a/)')
|
||||
& "WARNING: sum of IAO-population based atomic",
|
||||
& "charges not equal to total mol. charge in RTDB"
|
||||
write(luout,*) "mol charge:", q_mol
|
||||
write(luout,*) "sum of atomic charges", q_nuc
|
||||
end if
|
||||
end if ! master
|
||||
|
||||
c save IAOs to an 'movecs' file in case we want to
|
||||
c visualize them
|
||||
|
||||
alo(:) = 0
|
||||
ahi(:) = 0
|
||||
do ispin = 1,nspin
|
||||
call ga_inquire (g_iao(ispin), info, alo(ispin), ahi(ispin))
|
||||
if (debug) write(luout,*)
|
||||
& 'g_iao dims:', alo(ispin), ahi(ispin)
|
||||
end do
|
||||
|
||||
if (nspin.eq.2 .and. ahi(1).ne.ahi(2)) then
|
||||
if (master) then
|
||||
write(luout,'(1x,a/1x,a/1x,a)')
|
||||
& 'Warning: The IAO sets for the two spins do not have',
|
||||
& 'the same column dimension. Unable to save iaos.movecs.',
|
||||
& 'You probably want to check what went wrong !'
|
||||
end if
|
||||
else
|
||||
|
||||
call hnd_vec_write(rtdb,geom,basis,nbf,nclosed,nopen,
|
||||
& nvirt,scftyp,g_iao,dbl_mb(k_occ),
|
||||
& dbl_mb(k_eval),ahi(1), 'iaos.movecs')
|
||||
|
||||
write(tag,'(i0)') ahi(1)
|
||||
if (master) write(luout,'(1x,a,a,a)')
|
||||
& 'IAOs saved to file iaos.movecs (',trim(tag),' orbitals)'
|
||||
|
||||
end if
|
||||
|
||||
c clean up arrays. g_iao(ispin) was allocated in routine
|
||||
c ibo_localization
|
||||
|
||||
do ispin = 1,nspin
|
||||
if (.not. ga_destroy(g_iao(ispin))) call errquit(
|
||||
& pname//': error destroying g_iao',ispin, GA_ERR)
|
||||
end do ! ispin
|
||||
if (.not. ga_destroy(g_smat)) call errquit(
|
||||
& pname//' ibo: error destroying g_smat',1, GA_ERR)
|
||||
if (.not. ga_destroy(g_sc0)) call errquit(
|
||||
& pname//' ibo: error destroying g_sc0',1, GA_ERR)
|
||||
|
||||
end if ! loctype
|
||||
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue