Compilation of NWCHEM7.0.0 is successful on Ubuntu18.04

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The compilation of officially released NWCHEM7.0.0 is successful on Ubuntu18.04 with gcc 7.5.0 and Python 2.7 on an HP LINUX workstation, with all the funtions enabled, a very delightful thing.


...
/bin/rm -f nwchem.o stubs.o

I have tried QA test tce_hyperpolar_ccsd_small parallelly and sequencially


compiled        = ?_3?_20_11:26:15_2020
source = ...
nwchem branch = 7.0.0
nwchem revision = ...
ga revision = 5.7.1
use scalapack = F
input = tce_hyperpolar_ccsd_small.nw
prefix = tce_hyperpolar_ccsd_small.
data base = ./tce_hyperpolar_ccsd_small.db
status = startup
nproc = 4
time left = -1s
...
CCSD Quadratic Response
Static Hyperpolarizability
-----------------------------------------------
beta(X,X,Z) = 0.687009493 / au
...
          AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.

Total times  cpu:       60.5s     wall:       62.7s

I have put the log files on github.

Which tests illustrate the newly implemented quantum computing?

Very Best Regards!
Edited On 10:22:36 PM PDT - Thu, Mar 19th 2020 by Xiongyan21

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New Quantum Wiki Section
A wiki section describing the new quantum features along with examples has been recently added. It can be found at

https://github.com/nwchemgit/nwchem/wiki/Quantum

If you have any questions regarding running such calculations, let me know.

Best regards.

Forum Vet
Threads 65
Posts 307
Thank you very much for your information.

I have tried the bare Hamiltonian and double unitary coupled-cluster (DUCC) Hamiltonian ( for ground state only for now) inputs for LiH immediately.

bare Hamiltonian
...

Excited state root  1
Excitation energy / hartree = 0.132969677000698
/ eV = 3.618290550155046
largest EOMCCSD amplitudes: R1 and R2

Singles contributions
3a (alpha) --- 2a (alpha) -0.8888031860

Doubles contributions
3a (alpha) 3a (beta ) --- 2a (alpha) 2a (beta ) 0.3243233041
...
Excited state specification:
Rexp(T)|Ref>~(R_1+R_2)|Ref>
------- a(p)+/a(q) strings ----------

singles norm

doubles norm

Singles strings
-0.66570140550707213  :(3a)+ (2a) (1a)+ (2a)+ (1b)+ (2b)+ |0>
...
Doubles strings
0.24291371004732076  :(3a)+ (3b)+ (2b) (2a) (1a)+ (2a)+ (1b)+ (2b)+ |0>
...

                               AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.

Total times  cpu:        6.5s     wall:        7.3s


DUCC
...
singles norm

doubles norm

Reference string
0.99340003534490218  :(1a)+ (2a)+ (1b)+ (2b)+ |0>

Singles strings

Doubles strings
...
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.

Total times  cpu:        0.3s     wall:        0.3s

I am very happy to enjoy this new functionality in NWCHEM, and have put the log files on Github.

Very Best Regards!
Edited On 3:29:44 AM PDT - Wed, Apr 1st 2020 by Xiongyan21

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Dear Xiongyan21,

would you please help me for nwchem7 installation? (I can't find your email and I hope you checked this comment)
http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id3586/installation_problem.html

with thanks and regards,

Clicked A Few Times
Threads 1
Posts 7
Dear Administors,

how can I send PM for Xiongyan21 nwchem friend.

why this part of site are closed for members
just for help

Clicked A Few Times
Threads 1
Posts 7
Dear Administrators,

how can I send PM for Xiongyan21 nwchem friend.

why this part of site are closed for members
just for help
Edited On 7:04:43 AM PDT - Sat, Mar 28th 2020 by Shima

Forum Vet
Threads 65
Posts 307
I believe there is no need to send me a private message, because I do not know you.

Forum Vet
Threads 65
Posts 307
The repetition of the benchamark previous QA CCSDT test, including EOMCCSDt calcualtion of the b1, b2, and a2 excited state energy of berillium has been successful with NWCHEM7.0.0, and I have put the repeated log file on Github.
Edited On 10:41:01 PM PDT - Sat, Apr 4th 2020 by Xiongyan21


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