Which Functionals are available for quadratic response.

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varuniitr
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Which Functionals are available for quadratic response.

Post by varuniitr » 02 Jun 2014, 10:46

DEAR DALTON USERS,
I am runnig First hyperpolarisability calculations But geeting error at start of RESPONSE calculations.
Reason: functional not fully implemented/tested for QR
Please Help.
Attachments
betamPW1K_ethene.out
(40.58 KiB) Downloaded 517 times

lyzhao
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Re: Which Functionals are available for quadratic response.

Post by lyzhao » 02 Jun 2014, 11:40

The output has give you the reason as follow:
ERROR: functional not fully implemented or tested for QR
to disable this stop recompile with -DDISABLE_XC_RESPONSE_SANITY_CHECK
note that GGAKEY functionals are always stopped although they could be correct

So, you had better select other functionals.
There are many available functionals for the QR calculations as shown in manual.

tkjaer
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Re: Which Functionals are available for quadratic response.

Post by tkjaer » 02 Jun 2014, 12:07

the sanity check is there for a reason!!!

I do not have a table of functionals that is fully implemented/tested for QR

TK

varuniitr
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Re: Which Functionals are available for quadratic response.

Post by varuniitr » 03 Jun 2014, 05:06

Thank you very much. Now I am testing one by one.

bast
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Re: Which Functionals are available for quadratic response.

Post by bast » 04 Jun 2014, 09:16

dear Varun,

you can do this:

Code: Select all

grep GGA_FUNCTIONAL DALTON/dft/fun-gga.c
which gives you this output:

Code: Select all

Functional B2TPLYPFunctional    = GGA_FUNCTIONAL("B2TPLYP",    1, b2tplyp_read);
Functional MPW2PLYPFunctional   = GGA_FUNCTIONAL("mPW2PLYP",   1, mpw2plyp_read);
Functional MPW2KPLYPFunctional  = GGA_FUNCTIONAL("mPW2KPLYP",  1, mpw2kplyp_read);
Functional B2GPPLYPFunctional   = GGA_FUNCTIONAL("B2GPPLYP",   1, b2gpplyp_read);
Functional B2PIPLYPFunctional   = GGA_FUNCTIONAL("B2PIPLYP",   1, b2piplyp_read);
Functional PBE0DHFunctional     = GGA_FUNCTIONAL("PBE0DH",     1, pbe0dh_read);
Functional XAlphaFunctional     = GGA_FUNCTIONAL("XAlpha",     3, xalpha_read);
Functional SVWN3Functional      = GGA_FUNCTIONAL("SVWN3",      1, ldagauss_read);
Functional B2PLYPFunctional     = GGA_FUNCTIONAL("B2PLYP",     3, b2plyp_read);
Functional B3LYPFunctional      = GGA_FUNCTIONAL("B3LYP",      3, b3lyp_read);
Functional B3LYPgFunctional     = GGA_FUNCTIONAL("B3LYPg",     1, b3lypg_read);
Functional B3LYPGaussFunctional = GGA_FUNCTIONAL("B3LYPGauss", 1, b3lypg_read);
Functional B3P86Functional      = GGA_FUNCTIONAL("B3P86",      1, b3p86_read);
Functional B3P86gFunctional     = GGA_FUNCTIONAL("B3P86g",     1, b3p86g_read);
Functional B3PW91Functional     = GGA_FUNCTIONAL("B3PW91",     1, b3pw91_read);
Functional BHandHFunctional     = GGA_FUNCTIONAL("BHandH",     3, bhandh_read);
Functional BHandHLYPFunctional  = GGA_FUNCTIONAL("BHandHLYP",  3, bhandhlyp_read);
Functional B86VWNFunctional     = GGA_FUNCTIONAL("B86VWN",     1, b86vwn_read);
Functional B86LYPFunctional     = GGA_FUNCTIONAL("B86LYP",     1, b86lyp_read);
Functional B86P86Functional     = GGA_FUNCTIONAL("B86P86",     1, b86p86_read);
Functional B86PW91Functional    = GGA_FUNCTIONAL("B86PW91",    1, b86pw91_read);
Functional BVWNFunctional       = GGA_FUNCTIONAL("BVWN",       3, bvwn_read);
Functional BLYPFunctional       = GGA_FUNCTIONAL("BLYP",       3, blyp_read);
Functional B1LYPFunctional      = GGA_FUNCTIONAL("B1LYP",      3, b1lyp_read);
Functional BP86Functional       = GGA_FUNCTIONAL("BP86",       1, bp86_read);
Functional BPW91Functional      = GGA_FUNCTIONAL("BPW91",      1, bpw91_read);
Functional B1PW91Functional     = GGA_FUNCTIONAL("B1PW91",     1, b1pw91_read);
Functional BWFunctional         = GGA_FUNCTIONAL("BW",         1, bw_read);
Functional BFWFunctional        = GGA_FUNCTIONAL("BFW",        1, bfw_read);
Functional CombineFunctional    = GGA_FUNCTIONAL("Combine",    1, gga_key_read);
Functional DBLYPFunctional      = GGA_FUNCTIONAL("DBLYP",      1, dblyp_read);
Functional DBP86Functional      = GGA_FUNCTIONAL("DBP86",      1, dbp86_read);
Functional DBPW91Functional     = GGA_FUNCTIONAL("DBPW91",     1, dbpw91_read);
Functional EDF1Functional       = GGA_FUNCTIONAL("EDF1",       1, edf1_read);
Functional EDF2Functional       = GGA_FUNCTIONAL("EDF2",       1, edf2_read);
Functional GGAKeyFunctional     = GGA_FUNCTIONAL("GGAKey",     1, gga_key_read);
Functional G96VWNFunctional     = GGA_FUNCTIONAL("G96VWN",     1, g96vwn_read);
Functional G96LYPFunctional     = GGA_FUNCTIONAL("G96LYP",     1, g96lyp_read);
Functional G96P86Functional     = GGA_FUNCTIONAL("G96P86",     1, g96p86_read);
Functional G96PW91Functional    = GGA_FUNCTIONAL("G96PW91",    1, g96pw91_read);
Functional G961LYPFunctional    = GGA_FUNCTIONAL("G961LYP",    1, g961lyp_read);
Functional HCTHFunctional       = GGA_FUNCTIONAL("HCTH",       1, hcth_read);
Functional KMLYPFunctional      = GGA_FUNCTIONAL("KMLYP",      3, kmlyp_read);
Functional KT1Functional        = GGA_FUNCTIONAL("KT1",        1, kt1_read);
Functional KT2Functional        = GGA_FUNCTIONAL("KT2",        1, kt2_read);
Functional KT3Functional        = GGA_FUNCTIONAL("KT3",        1, kt3_read);
Functional LG1LYPFunctional     = GGA_FUNCTIONAL("LG1LYP",     1, lg1lyp_read);
Functional mPWVWNFunctional     = GGA_FUNCTIONAL("mPWVWN",     1, mpwvwn_read);
Functional mPWLYPFunctional     = GGA_FUNCTIONAL("mPWLYP",     1, mpwlyp_read);
Functional mPWP86Functional     = GGA_FUNCTIONAL("mPWP86",     1, mpwp86_read);
Functional mPWPW91Functional    = GGA_FUNCTIONAL("mPWPW91",    1, mpwpw91_read);
Functional mPW91Functional      = GGA_FUNCTIONAL("mPW91",      1, mpwpw91_read);   // mPW91 aliases mPWPW91
Functional mPW3PW91Functional   = GGA_FUNCTIONAL("mPW3PW91",   1, mpw3pw91_read);
Functional mPW1PW91Functional   = GGA_FUNCTIONAL("mPW1PW91",   1, mpw1pw91_read);
Functional mPW1KFunctional      = GGA_FUNCTIONAL("mPW1K",      1, mpw1k_read);
Functional mPW1NFunctional      = GGA_FUNCTIONAL("mPW1N",      1, mpw1n_read);
Functional mPW1SFunctional      = GGA_FUNCTIONAL("mPW1S",      1, mpw1s_read);
Functional OVWNFunctional       = GGA_FUNCTIONAL("OVWN",       1, ovwn_read);
Functional OLYPFunctional       = GGA_FUNCTIONAL("OLYP",       1, olyp_read);
Functional OP86Functional       = GGA_FUNCTIONAL("OP86",       1, op86_read);
Functional OPW91Functional      = GGA_FUNCTIONAL("OPW91",      1, opw91_read);
Functional PBE0Functional       = GGA_FUNCTIONAL("PBE0",       1, pbe0_read);
Functional PBE1PBEFunctional    = GGA_FUNCTIONAL("PBE1PBE",    1, pbe0_read);
Functional PBE0PBEFunctional    = GGA_FUNCTIONAL("PBE0PBE",    1, pbe0_read);
Functional PBEFunctional        = GGA_FUNCTIONAL("PBE",        1, pbe_read);
Functional PBEPBEFunctional     = GGA_FUNCTIONAL("PBEPBE",     1, pbe_read);
Functional revPBEFunctional     = GGA_FUNCTIONAL("revPBE",     1, revpbe_read);
Functional RPBEFunctional       = GGA_FUNCTIONAL("RPBE",       1, rpbe_read);
Functional mPBEFunctional       = GGA_FUNCTIONAL("mPBE",       1, mpbe_read);
Functional PW91Functional       = GGA_FUNCTIONAL("PW91",       1, pw91_read);
Functional PW91VWNFunctional    = GGA_FUNCTIONAL("PW91VWN",    1, pw91vwn_read);
Functional PW91LYPFunctional    = GGA_FUNCTIONAL("PW91LYP",    1, pw91lyp_read);
Functional PW91P86Functional    = GGA_FUNCTIONAL("PW91P86",    1, pw91p86_read);
Functional PW91PW91Functional   = GGA_FUNCTIONAL("PW91PW91",   1, pw91_read);
Functional XLYPFunctional       = GGA_FUNCTIONAL("XLYP",       1, xlyp_read);
Functional X3LYPFunctional      = GGA_FUNCTIONAL("X3LYP",      1, x3lyp_read);
this is the list of all GGA functionals. the interesting information for you is the integer
after the functional name (1 or 3). this is the highest tested order. 1 is LR, 2 is QR, 3 is CR.

this is a problem and we are aware of it. we also have a solution in the drawer
but it will take time to put it in place. our plan is to have full response to in principle
any order for all the above
functionals in place by 2015.

we will improve the manual to reflect this.

best regards,
radovan

varuniitr
Posts: 69
Joined: 26 Mar 2014, 10:28
First name(s): Varun
Last name(s): Kundi
Affiliation: IIT Roorkee
Country: India

Re: Which Functionals are available for quadratic response.

Post by varuniitr » 06 Jun 2014, 13:40

Thank you sir. It helped me alot to think about the GGA functionals which I can use for my problem. Sir can you please tell me how to get same type of information for all the functionals available on DALTON for response calculations?

bast
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Country: Germany

Re: Which Functionals are available for quadratic response.

Post by bast » 10 Jun 2014, 07:43

your question is not forgotten - over the next (hopefully not too many) days
i will compile a full list based on a test against finite difference result.

arnfinn
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Re: Which Functionals are available for quadratic response.

Post by arnfinn » 25 Aug 2014, 11:05

This is, I believe, a list of all implemented DFT functionals in dalton and to which order they have been tested:

Code: Select all

1/4           1
B1LYP         3
B1PW91        1
B2GPPLYP      1
B2PIPLYP      1
B2PLYP        3
B2TPLYP       1
B3LYP         3
B3LYPg        1
B3LYPGauss    1
B3P86         1
B3P86g        1
B3PW91        1
B86LYP        1
B86mx         1
B86P86        1
B86PW91       1
B86VWN        1
B86x          3
B97           1
B97-1         1
B97-2         1
B97-3         1
B97-D         1
B97-K         1
Becke         3
BFW           1
BHandH        3
BHandHLYP     3
BLYP          3
BP86          1
BPW91         1
BVWN          3
BW            1
Camb3lyp      3
Combine       1
DBLYP         1
DBP86         1
DBPW91        1
DK87x         1
EDF1          1
EDF2          1
FT97ax        1
FT97bx        1
G961LYP       1
G96LYP        1
G96P86        1
G96PW91       1
G96VWN        1
G96x          1
GGAKey        1
HCTH          1
HCTH120       1
HCTH147       1
HCTH407       1
HCTH407p      1
HCTH93        1
HCTH93m       1
KMLYP         3
KT1           1
KT2           1
KT3           1
KTx           1
LB94          1
LDA           3
LG1LYP        1
LG93x         1
LRC95x        1
LYP           3
LYPr          1
mBecke        1
mPBE          1
mPBEx         1
mPW1K         1
mPW1N         1
mPW1PW91      1
mPW1S         1
mPW2KPLYP     1
mPW2PLYP      1
mPW3PW91      1
mPW91         1
mPWLYP        1
mPWP86        1
mPWPW91       1
mPWVWN        1
mPWx          1
OLYP          1
OP86          1
OPTX          1
OPW91         1
OVWN          1
P86c          1
PBE           1
PBE0          1
PBE0DH        1
PBE0PBE       1
PBE1PBE       1
PBEC          1
PBEPBE        1
pbex          3
PW86x         1
PW91          1
PW91c         1
PW91LYP       1
PW91nc        1
PW91P86       1
PW91PW91      1
PW91VWN       1
PW91x         1
PW91x2        1
PW92ac        1
PW92c         1
PZ81          1
rCamb3lyp     1
revPBE        1
revPBEx       1
RPBE          1
RPBEx         1
Slater        3
SVWN3         1
SVWN5         3
VWN3I         1
Wigner        1
WL90c         3
X3LYP         1
XAlpha        3
XLYP          1

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