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Remove SRLDA functional
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- LibXC has the same functional with higher derivatives available
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@fstein93
Frederick Stein authored and fstein93 committed May 13, 2021
1 parent 4c6b92e commit 779b36c
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Showing 10 changed files with 49 additions and 1,059 deletions.
75 changes: 2 additions & 73 deletions src/common/bibliography.F
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Original file line number Diff line number Diff line change
Expand Up @@ -84,8 +84,8 @@ MODULE bibliography
Brieuc2016, Barca2018, Scheiber2018, Huang2011, Heaton_Burgess2007, &
Schuett2018, Holmberg2018, Togo2018, Staub2019, Grimme2013, Grimme2016, &
Grimme2017, Kondov2007, Clabaut2020, &
Ren2011, Ren2013, Cohen2000, Rogers2002, Filippetti2000, Paziani2006, &
Toulouse2004, Limpanuparb2011, Martin2003, Yin2017, Goerigk2017, &
Ren2011, Ren2013, Cohen2000, Rogers2002, Filippetti2000, &
Limpanuparb2011, Martin2003, Yin2017, Goerigk2017, &
Wilhelm2016a, Wilhelm2016b, Wilhelm2017, Wilhelm2018, Lass2018, cp2kqs2020, &
Behler2007, Behler2011, Schran2020a, Schran2020b, &
Rycroft2009, Thomas2015, Brehm2018, Brehm2020, Shigeta2001, Heinecke2016, &
Expand Down Expand Up @@ -4306,77 +4306,6 @@ SUBROUTINE add_all_references()
"ER"), &
DOI="10.1103/PhysRevB.61.8433")

CALL add_reference(key=Paziani2006, ISI_record=s2a( &
"AU Paziani, S", &
" Moroni, S", &
" Gori-Giorgi, P", &
" Bachelet, GB", &
"AF Paziani, S", &
" Moroni, S", &
" Gori-Giorgi, P", &
" Bachelet, GB", &
"TI Local-spin-density functional for multideterminant density functional", &
" theory", &
"SO PHYSICAL REVIEW B", &
"NR 62", &
"TC 64", &
"Z9 64", &
"PU AMER PHYSICAL SOC", &
"PI COLLEGE PK", &
"PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA", &
"SN 2469-9950", &
"EI 2469-9969", &
"J9 PHYS REV B", &
"JI Phys. Rev. B", &
"PD APR", &
"PY 2006", &
"VL 73", &
"IS 15", &
"AR 155111", &
"DI 10.1103/PhysRevB.73.155111", &
"PG 9", &
"SC Materials Science; Physics", &
"GA 037OA", &
"UT WOS:000237155100035", &
"ER"), &
DOI="10.1103/PhysRevB.73.155111")

CALL add_reference(key=Toulouse2004, ISI_record=s2a( &
"AU Toulouse, J", &
" Savin, A", &
" Flad, HJ", &
"AF Toulouse, J", &
" Savin, A", &
" Flad, HJ", &
"TI Short-range exchange-correlation energy of a uniform electron gas with", &
" modified electron-electron interaction", &
"SO INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY", &
"CT 43rd International Symposium on Theory and Computations in Molecular and", &
" Materials Sciences, Biology, and Pharmacology", &
"RP Savin, A (reprint author), CNRS, Chim Theor Lab, 4 Pl Jussieu, F-75252 Paris, France.", &
"NR 28", &
"TC 90", &
"Z9 90", &
"PU WILEY-BLACKWELL", &
"PI HOBOKEN", &
"PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA", &
"SN 0020-7608", &
"EI 1097-461X", &
"J9 INT J QUANTUM CHEM", &
"JI Int. J. Quantum Chem.", &
"PD DEC 20", &
"PY 2004", &
"VL 100", &
"IS 6", &
"BP 1047", &
"EP 1056", &
"DI 10.1002/qua.20259", &
"PG 10", &
"GA 866QS", &
"UT WOS:000224788600025", &
"ER"), &
DOI="10.1002/qua.20259")

CALL add_reference(key=Limpanuparb2011, ISI_record=s2a( &
"AU Limpanuparb, Taweetham", &
" Gill, Peter M. W.", &
Expand Down
44 changes: 2 additions & 42 deletions src/input_cp2k_xc.F
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Original file line number Diff line number Diff line change
Expand Up @@ -14,9 +14,8 @@
MODULE input_cp2k_xc
USE bibliography, ONLY: &
Becke1988, Becke1997, BeckeRoussel1989, Goedecker1996, Grimme2006, Grimme2010, Grimme2011, &
Heyd2004, Kruse2012, Lee1988, Lehtola2018, Marques2012, Ortiz1994, Paziani2006, &
Perdew1981, Perdew1996, Perdew2008, Proynov2007, Tao2003, Toulouse2004, Tran2013, &
Vosko1980, Wellendorff2012, Zhang1998
Heyd2004, Kruse2012, Lee1988, Lehtola2018, Marques2012, Ortiz1994, Perdew1981, Perdew1996, &
Perdew2008, Proynov2007, Tao2003, Tran2013, Vosko1980, Wellendorff2012, Zhang1998
USE cp_output_handling, ONLY: add_last_numeric,&
cp_print_key_section_create,&
high_print_level
Expand Down Expand Up @@ -731,45 +730,6 @@ SUBROUTINE create_xc_fun_section(section)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)

CALL section_create(subsection, __LOCATION__, name="SRLDA", &
description="Uses the short-range LDA functional", &
n_keywords=0, n_subsections=0, repeats=.FALSE., &
citations=(/Paziani2006, Toulouse2004/))
CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="activates the functional", &
lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="scale_x", &
description="scales the exchange part of the functional", &
default_r_val=1._dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="scale_c", &
description="scales the correlation part of the functional", &
default_r_val=1._dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="omega", &
description="provide the range-separation parameter of the functional", &
default_r_val=1._dp)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="PARAMETRIZATION", &
description="Which one parametrizations of the underlying PW92 functional should be used", &
usage="PARAMETRIZATION DMC", &
enum_c_vals=(/ &
"ORIGINAL", &
"DMC ", &
"VMC "/), &
enum_i_vals=(/c_pw92, c_pw92dmc, c_pw92vmc/), &
default_i_val=c_pw92)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)

CALL section_add_subsection(section, subsection)
CALL section_release(subsection)

END SUBROUTINE create_xc_fun_section

! **************************************************************************************************
Expand Down
11 changes: 0 additions & 11 deletions src/xc/xc_derivatives.F
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Original file line number Diff line number Diff line change
Expand Up @@ -67,9 +67,6 @@ MODULE xc_derivatives
xc_rho_cflags_type
USE xc_rho_set_types, ONLY: xc_rho_set_get,&
xc_rho_set_type
USE xc_sr_lda, ONLY: sr_lda_eval,&
sr_lda_info,&
sr_lsd_eval
USE xc_tfw, ONLY: tfw_lda_eval,&
tfw_lda_info,&
tfw_lsd_eval,&
Expand Down Expand Up @@ -320,8 +317,6 @@ SUBROUTINE xc_functional_get_info(functional, lsd, reference, shortform, &
ELSE
CALL xbr_pbe_lda_hole_tc_lr_lda_info(reference, shortform, needs, max_deriv)
END IF
CASE ("SRLDA")
CALL sr_lda_info(reference, shortform, lsd, needs, max_deriv)
CASE default
! If the functional has not been implemented internally, it's from LibXC
IF (lsd) THEN
Expand Down Expand Up @@ -549,12 +544,6 @@ SUBROUTINE xc_functional_eval(functional, lsd, rho_set, deriv_set, deriv_order)
CALL xbr_pbe_lda_hole_tc_lr_lda_eval(rho_set, deriv_set, deriv_order, &
functional)
END IF
CASE ("SRLDA")
IF (lsd) THEN
CALL sr_lsd_eval(rho_set, deriv_set, deriv_order, functional)
ELSE
CALL sr_lda_eval(rho_set, deriv_set, deriv_order, functional)
END IF
CASE default
! If functional not natively supported, ask LibXC
IF (lsd) THEN
Expand Down

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