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LIBXC: Upgrade to version 4.0.3 and changes to use Fortran2003 interface. LIBXC versions older than 4.0.x will fail to compile. Slightly changed input syntax.

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svn-origin-rev: 18241
This commit is contained in:
Andreas Glöß 2018-02-01 12:19:08 +00:00
parent 1ab0374790
commit 590ec1ed5f
18 changed files with 637 additions and 882 deletions
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6
INSTALL
View file

@ -142,13 +142,13 @@ Note Do **NOT** use libinit-1.1.3, which was buggy.
* Link to a blas/scalapack library that accelerates large DGEMMs (e.g. libsci_acc)
==== 2k. libxc (optional, wider choice of xc functionals) ====
* The version 2.2.2 (or later) of libxc needs to be downloaded
* The version 4.0.3 (or later) of libxc needs to be downloaded
(http://www.tddft.org/programs/octopus/wiki/index.php/Libxc) and installed.
During the installation, the directory $(LIBXC_DIR)/lib and
$(LIBXC_DIR)/include are created.
* Note, the deprecated flags -D__LIBXC2 and -D__LIBXC3 are aliases to -D__LIBXC.
* Note, the former deprecated flags -D__LIBXC2 and -D__LIBXC3 are ignored.
* Add -D__LIBXC to DFLAGS, -I$(LIBXC_DIR)/include to FCFLAGS and
-L$(LIBXC_DIR)/lib -lxcf90 -lxc to LIBS.
-L$(LIBXC_DIR)/lib -lxcf03 -lxc to LIBS.
==== 2l. ELPA (optional, improved performance for diagonalization) ====
Library ELPA for the solution of the eigenvalue problem

44
src/atom_output.F
View file

@ -22,8 +22,11 @@ MODULE atom_output
do_rhf_atom, do_rks_atom, do_rohf_atom, do_sczoramp_atom, do_uhf_atom, do_uks_atom, &
do_zoramp_atom, poly_conf, xc_none
USE input_cp2k_check, ONLY: xc_functionals_expand
USE input_section_types, ONLY: section_vals_get_subs_vals,&
USE input_section_types, ONLY: section_vals_duplicate,&
section_vals_get,&
section_vals_get_subs_vals,&
section_vals_get_subs_vals2,&
section_vals_release,&
section_vals_type,&
section_vals_val_get
USE kinds, ONLY: default_string_length,&
@ -469,10 +472,11 @@ CONTAINS
CHARACTER(len=10*default_string_length) :: reference
CHARACTER(len=160) :: shortform
CHARACTER(len=20) :: tmpStr
CHARACTER(len=80), DIMENSION(:), POINTER :: func_name
INTEGER :: ifun, ifunc_name, il, meth, myfun, reltyp
INTEGER :: i_rep, ifun, il, meth, myfun, n_rep, &
reltyp
LOGICAL :: lsd
TYPE(section_vals_type), POINTER :: xc_fun, xc_fun_section, xc_section
TYPE(section_vals_type), POINTER :: libxc_fun, xc_fun, xc_fun_section, &
xc_section
NULLIFY (xc_fun, xc_fun_section, xc_section)
@ -567,20 +571,24 @@ CONTAINS
ifun = ifun+1
xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
IF (.NOT. ASSOCIATED(xc_fun)) EXIT
CALL xc_functional_get_info(xc_fun, lsd=lsd, reference=reference, &
shortform=shortform, ifunc_name=1)
IF (TRIM(xc_fun%section%name) == "LIBXC") THEN
CALL libxc_version_info(tmpStr)
WRITE (iw, fmt="(A,A,A)") ' FUNCTIONAL| LIBXC Vers. ', TRIM(tmpStr(1:5)), &
' (Marques, Oliveira, Burnus, CPC 183, 2272 (2012))'
WRITE (iw, fmt="(' FUNCTIONAL| ',a,':')") TRIM(shortform)
IF (TRIM(xc_fun%section%name) /= "LIBXC") THEN
CALL xc_functional_get_info(xc_fun, lsd=lsd, reference=reference, shortform=shortform)
WRITE (iw, fmt="(' FUNCTIONAL| ',a,':')") &
TRIM(xc_fun%section%name)
DO il = 1, LEN_TRIM(reference), 67
WRITE (iw, fmt="(' FUNCTIONAL| ',a67)") reference(il:)
END DO
CALL section_vals_val_get(xc_fun, "functional", c_vals=func_name)
DO ifunc_name = 2, SIZE(func_name)
CALL xc_functional_get_info(xc_fun, lsd=lsd, reference=reference, &
shortform=shortform, ifunc_name=ifunc_name)
ELSE
! LIBXC is the only repeatable functional section - for each we need
! NOT the single values, but the whole section_vals_type independently
CALL section_vals_get(xc_fun, n_repetition=n_rep)
DO i_rep = 1, n_rep
NULLIFY (libxc_fun)
CALL section_vals_duplicate(xc_fun, libxc_fun, i_rep_start=i_rep, i_rep_end=i_rep)
IF (.NOT. ASSOCIATED(libxc_fun)) EXIT
CALL xc_functional_get_info(libxc_fun, lsd=lsd, reference=reference, shortform=shortform)
CALL section_vals_release(libxc_fun)
CALL libxc_version_info(tmpStr)
WRITE (iw, fmt="(A,A,A)") ' FUNCTIONAL| LIBXC Vers. ', TRIM(tmpStr(1:5)), &
' (Marques, Oliveira, Burnus, CPC 183, 2272 (2012))'
WRITE (iw, fmt="(' FUNCTIONAL| ',a,':')") TRIM(shortform)
@ -588,12 +596,6 @@ CONTAINS
WRITE (iw, fmt="(' FUNCTIONAL| ',a67)") reference(il:)
END DO
END DO
ELSE
WRITE (iw, fmt="(' FUNCTIONAL| ',a,':')") &
TRIM(xc_fun%section%name)
DO il = 1, LEN_TRIM(reference), 67
WRITE (iw, fmt="(' FUNCTIONAL| ',a67)") reference(il:)
END DO
END IF
END DO
END IF

24
src/common/bibliography.F
View file

@ -81,7 +81,7 @@ MODULE bibliography
Kapil2016, Heinzmann1976, Ehrhardt1985, Rybkin2016, West2006, &
Bates2013, Andermatt2016, Zhu2016, Schuett2016, Lu2004, &
Becke1988b, Migliore2009, Mavros2015, Holmberg2017, Marek2014, &
Stoychev2016, Futera2017, Bailey2006, Papior2017
Stoychev2016, Futera2017, Bailey2006, Papior2017, Lehtola2018
CONTAINS
@ -2115,6 +2115,28 @@ CONTAINS
"ER"), &
DOI="10.1016/j.cpc.2012.05.007")
CALL add_reference(key=Lehtola2018, ISI_record=s2a( &
"AU Lehtola, S", &
" Steigemann, C", &
" Oliveira, MJT", &
" Marques, MAL", &
"AF Lehtola, Susi", &
" Steigemann, Conrad", &
" Oliveira, Micael J. T.", &
" Marques, Miguel A. L.", &
"TI Recent developments in libxc - A comprehensive library of functionals", &
" for density functional theory", &
"SO SoftwareX", &
"SN 2352-7110", &
"PD JAN", &
"PY 2018", &
"VL 7", &
"BP 1", &
"EP 5", &
"DI 10.1016/j.softx.2017.11.002", &
"ER"), &
DOI="10.1016/j.softx.2017.11.002")
CALL add_reference(key=Jones2011, ISI_record=s2a( &
"AU Jones, Andrew", &
" Leimkuhler, Ben", &

3
src/cp2k_info.F
View file

@ -102,9 +102,6 @@ CONTAINS
#if defined(__FFTW3)
flags = TRIM(flags)//" fftw3"
#endif
#if defined(__LIBXC2) || defined(__LIBXC3)
#define __LIBXC
#endif
#if defined(__LIBXC)
flags = TRIM(flags)//" libxc"
#endif

35
src/input_cp2k_xc.F
View file

@ -12,8 +12,8 @@
MODULE input_cp2k_xc
USE bibliography, ONLY: &
Becke1988, Becke1997, BeckeRoussel1989, Goedecker1996, Grimme2006, Grimme2010, Grimme2011, &
Heyd2004, Lee1988, Marques2012, Ortiz1994, Perdew1981, Perdew1996, Perdew2008, &
Proynov2007, Tao2003, Tran2013, Vosko1980, Wellendorff2012, Zhang1998
Heyd2004, 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
@ -220,7 +220,7 @@ CONTAINS
CALL section_create(subsection, name="HCTH", &
description="Uses the HCTH class of functionals", &
n_keywords=0, n_subsections=0, repeats=.TRUE.)
n_keywords=0, n_subsections=0, repeats=.FALSE.)
CALL keyword_create(keyword, name="PARAMETER_SET", &
description="Which version of the parameters should be used", &
usage="PARAMETER_SET 407", &
@ -270,14 +270,14 @@ CONTAINS
CALL create_libxc_section(subsection, "LIBXC", &
"Uses functionals from LIBXC, see also "// &
"http://www.tddft.org/programs/octopus/wiki/index.php/Libxc_functionals ", &
"FUNCTIONAL GGA_X_PBE GGA_C_PBE")
"https://gitlab.com/libxc/libxc/wikis/Functionals-list-4.0.4", &
"FUNCTIONAL GGA_X_PBE")
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_libxc_section(subsection, "KE_LIBXC", &
"To be used for KG runs. Uses kinetic energy functionals from LIBXC, "// &
"see also http://www.tddft.org/programs/octopus/wiki/index.php/Libxc_functionals ", &
"https://gitlab.com/libxc/libxc/wikis/Functionals-list-4.0.4", &
"FUNCTIONAL GGA_K_LLP")
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
@ -747,30 +747,31 @@ CONTAINS
CPASSERT(name == "LIBXC" .OR. name == "KE_LIBXC")
NULLIFY (keyword)
CALL section_create(section, name, description, &
n_keywords=3, n_subsections=0, repeats=.FALSE., &
citations=(/Marques2012/))
n_keywords=3, n_subsections=0, repeats=.TRUE., &
citations=(/Marques2012, Lehtola2018/))
CALL keyword_create(keyword, "_SECTION_PARAMETERS_", &
description="activates the functional", &
description="activates functionals from libxc library", &
lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="FUNCTIONAL", &
description="names of the functionals, see also "// &
"http://www.tddft.org/programs/octopus/wiki/index.php/Libxc_functionals ."// &
description="name of the functional, see also "// &
"https://gitlab.com/libxc/libxc/wikis/Functionals-list-4.0.4 "// &
"The precise list of available functionals depends on "// &
"the version of libxc interfaced (currently 2.2.2).", &
"the version of libxc interfaced (currently 4.0.3)", &
usage=usage, type_of_var=char_t, n_var=-1)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="SCALE", &
description="scaling factors of the functionals", &
usage="SCALE 1.0 1.0", type_of_var=real_t, &
default_r_vals=(/1.0_dp/), n_var=-1)
description="scaling factors for the functional", &
usage="SCALE 0.8", type_of_var=real_t, &
default_r_val=1.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, name="PARAMETERS", &
description="parameters of the functionals", &
type_of_var=real_t, default_r_vals=(/1e20_dp/), n_var=-1)
description="list of external parameters for the functional", &
usage="PARAMETERS 0.3 [0.5 [1.4]]", type_of_var=real_t, &
default_r_vals=(/HUGE(0.0_dp)/), n_var=-1)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE

86
src/xc/xc_derivatives.F
View file

@ -6,11 +6,13 @@
! **************************************************************************************************
MODULE xc_derivatives
USE input_section_types, ONLY: section_vals_get_subs_vals2,&
USE input_section_types, ONLY: section_vals_duplicate,&
section_vals_get,&
section_vals_get_subs_vals2,&
section_vals_release,&
section_vals_type,&
section_vals_val_get
USE kinds, ONLY: default_string_length,&
dp
USE kinds, ONLY: dp
USE xc_b97, ONLY: b97_lda_eval,&
b97_lda_info,&
b97_lsd_eval,&
@ -139,17 +141,15 @@ CONTAINS
!> \param needs the flags corresponding to the inputs needed by this
!> functional are set to true (the flags not needed aren't touched)
!> \param max_deriv the maximal derivative available
!> \param ifunc_name ...
!> \author fawzi
! **************************************************************************************************
SUBROUTINE xc_functional_get_info(functional, lsd, reference, shortform, &
needs, max_deriv, ifunc_name)
needs, max_deriv)
TYPE(section_vals_type), POINTER :: functional
LOGICAL, INTENT(in) :: lsd
CHARACTER(LEN=*), INTENT(OUT), OPTIONAL :: reference, shortform
TYPE(xc_rho_cflags_type), INTENT(inout), OPTIONAL :: needs
INTEGER, INTENT(out), OPTIONAL :: max_deriv
INTEGER, INTENT(in), OPTIONAL :: ifunc_name
CHARACTER(len=*), PARAMETER :: routineN = 'xc_functional_get_info', &
routineP = moduleN//':'//routineN
@ -229,11 +229,9 @@ CONTAINS
ENDIF
CASE ("LIBXC", "KE_LIBXC")
IF (lsd) THEN
CALL libxc_lsd_info(functional, reference, shortform, needs, max_deriv, &
ifunc_name)
CALL libxc_lsd_info(functional, reference, shortform, needs, max_deriv)
ELSE
CALL libxc_lda_info(functional, reference, shortform, needs, max_deriv, &
ifunc_name)
CALL libxc_lda_info(functional, reference, shortform, needs, max_deriv)
ENDIF
CASE ("CS1")
IF (lsd) THEN
@ -340,20 +338,17 @@ CONTAINS
!> the code all the derivatives might be calculated, you should ignore
!> them when adding derivatives of various functionals they might contain
!> the derivative of just one functional)
!> \param ifunc_name ...
!> \par History
!> 11.2003 created [fawzi]
!> \author fawzi
! **************************************************************************************************
SUBROUTINE xc_functional_eval(functional, lsd, rho_set, deriv_set, &
deriv_order, ifunc_name)
SUBROUTINE xc_functional_eval(functional, lsd, rho_set, deriv_set, deriv_order)
TYPE(section_vals_type), POINTER :: functional
LOGICAL, INTENT(in) :: lsd
TYPE(xc_rho_set_type), POINTER :: rho_set
TYPE(xc_derivative_set_type), POINTER :: deriv_set
INTEGER, INTENT(IN) :: deriv_order
INTEGER, INTENT(in), OPTIONAL :: ifunc_name
CHARACTER(len=*), PARAMETER :: routineN = 'xc_functional_eval', &
routineP = moduleN//':'//routineN
@ -435,9 +430,9 @@ CONTAINS
ENDIF
CASE ("LIBXC", "KE_LIBXC")
IF (lsd) THEN
CALL libxc_lsd_eval(rho_set, deriv_set, deriv_order, functional, ifunc_name)
CALL libxc_lsd_eval(rho_set, deriv_set, deriv_order, functional)
ELSE
CALL libxc_lda_eval(rho_set, deriv_set, deriv_order, functional, ifunc_name)
CALL libxc_lda_eval(rho_set, deriv_set, deriv_order, functional)
ENDIF
CASE ("CS1")
IF (lsd) THEN
@ -582,10 +577,8 @@ CONTAINS
CHARACTER(len=*), PARAMETER :: routineN = 'xc_functionals_eval', &
routineP = moduleN//':'//routineN
CHARACTER(len=default_string_length), &
DIMENSION(:), POINTER :: func_name
INTEGER :: ifun, ifunc_name
TYPE(section_vals_type), POINTER :: xc_fun
INTEGER :: i_rep, ifun, n_rep
TYPE(section_vals_type), POINTER :: libxc_fun, xc_fun
CPASSERT(ASSOCIATED(functionals))
ifun = 0
@ -593,21 +586,26 @@ CONTAINS
ifun = ifun+1
xc_fun => section_vals_get_subs_vals2(functionals, i_section=ifun)
IF (.NOT. ASSOCIATED(xc_fun)) EXIT
CALL xc_functional_eval(xc_fun, &
lsd=lsd, &
rho_set=rho_set, &
deriv_set=deriv_set, &
deriv_order=deriv_order, &
ifunc_name=1)
IF (TRIM(xc_fun%section%name) == "LIBXC") THEN
CALL section_vals_val_get(xc_fun, "functional", c_vals=func_name)
DO ifunc_name = 2, SIZE(func_name)
CALL xc_functional_eval(xc_fun, &
IF (TRIM(xc_fun%section%name) /= "LIBXC") THEN
CALL xc_functional_eval(xc_fun, &
lsd=lsd, &
rho_set=rho_set, &
deriv_set=deriv_set, &
deriv_order=deriv_order)
ELSE
! LIBXC is the only repeatable functional section - for each we need
! NOT the single values, but the whole section_vals_type independently
CALL section_vals_get(xc_fun, n_repetition=n_rep)
DO i_rep = 1, n_rep
NULLIFY (libxc_fun)
CALL section_vals_duplicate(xc_fun, libxc_fun, i_rep_start=i_rep, i_rep_end=i_rep)
IF (.NOT. ASSOCIATED(libxc_fun)) EXIT
CALL xc_functional_eval(libxc_fun, &
lsd=lsd, &
rho_set=rho_set, &
deriv_set=deriv_set, &
deriv_order=deriv_order, &
ifunc_name=ifunc_name)
deriv_order=deriv_order)
CALL section_vals_release(libxc_fun)
END DO
END IF
END DO
@ -634,29 +632,37 @@ CONTAINS
CHARACTER(len=*), PARAMETER :: routineN = 'xc_functionals_get_needs', &
routineP = moduleN//':'//routineN
CHARACTER(len=80), DIMENSION(:), POINTER :: func_name
INTEGER :: ifun, ifunc_name
INTEGER :: i_rep, ifun, n_rep
LOGICAL :: my_add_basic_components
TYPE(section_vals_type), POINTER :: xc_fun
TYPE(section_vals_type), POINTER :: libxc_fun, xc_fun
my_add_basic_components = .FALSE.
IF (PRESENT(add_basic_components)) my_add_basic_components = add_basic_components
CPASSERT(ASSOCIATED(functionals))
CALL xc_rho_cflags_setall(needs, .FALSE.)
ifun = 0
DO
ifun = ifun+1
xc_fun => section_vals_get_subs_vals2(functionals, i_section=ifun)
IF (.NOT. ASSOCIATED(xc_fun)) EXIT
CALL xc_functional_get_info(xc_fun, lsd=lsd, needs=needs, ifunc_name=1)
IF (TRIM(xc_fun%section%name) == "LIBXC") THEN
CALL section_vals_val_get(xc_fun, "functional", c_vals=func_name)
DO ifunc_name = 2, SIZE(func_name)
CALL xc_functional_get_info(xc_fun, lsd=lsd, needs=needs, ifunc_name=ifunc_name)
IF (TRIM(xc_fun%section%name) /= "LIBXC") THEN
CALL xc_functional_get_info(xc_fun, lsd=lsd, needs=needs)
ELSE
! LIBXC is the only repeatable functional section - for each we need
! NOT the single values, but the whole section_vals_type independently
CALL section_vals_get(xc_fun, n_repetition=n_rep)
DO i_rep = 1, n_rep
NULLIFY (libxc_fun)
CALL section_vals_duplicate(xc_fun, libxc_fun, i_rep_start=i_rep, i_rep_end=i_rep)
IF (.NOT. ASSOCIATED(libxc_fun)) EXIT
CALL xc_functional_get_info(libxc_fun, lsd=lsd, needs=needs)
CALL section_vals_release(libxc_fun)
END DO
END IF
END DO
IF (my_add_basic_components) THEN
IF (lsd) THEN
needs%rho_spin = .TRUE.

599
src/xc/xc_libxc.F
View file

File diff suppressed because it is too large Load diff

615
src/xc/xc_libxc_wrap.F
View file

@ -6,162 +6,82 @@
! **************************************************************************************************
!> \brief Includes all necessary routines, functions and parameters from
!> libxc. Provides CP2K routines/functions where the LibXC calling list
!> is version dependent. The naming convention for such
!> routines/functions is xc_f90_XXX --> 'xc_libxc_wrap_XXX'. All version
!> is version dependent (>=4.0.3). The naming convention for such
!> routines/functions is xc_f03_XXX --> 'xc_libxc_wrap_XXX'. All version
!> independent routines/functions are just bypassed to higher level
!> module file 'xc_libxc'.
!>
!> \note For LibXC versions 2.2.2 and above.
!> Once the LibXC-API is stable, remove all 'xc_libxc_wrap_XXX'
!> routines/functions and use 'xc_f90_lib_m' directly in 'xc_libxc'.
!> Marques, Oliveira, Burnus, CPC 183, 2272 (2012)).
!>
!> \par History
!> 08.2015 created [A. Gloess]
!> \author A. Gloessa (agloess)
!> 08.2015 created [A. Gloess (agloess)]
!> 01.2018 refactoring [A. Gloess (agloess)]
!> \author A. Gloess (agloess)
! **************************************************************************************************
MODULE xc_libxc_wrap
#if defined(__LIBXC2) || defined(__LIBXC3)
#define __LIBXC
#endif
#if defined (__LIBXC)
#include <xc_version.h>
! check for LibXC version
#if (XC_MAJOR_VERSION < 2) || ((XC_MAJOR_VERSION == 2) && (XC_MINOR_VERSION < 2))
This version of CP2K ONLY works with libxc versions 2.2.2 and above.
#if (XC_MAJOR_VERSION < 4)
This version of CP2K ONLY works with libxc versions 4.0.3 and above.
Furthermore, -I[LIBXC_DIR]/INCLUDE needs to be added to FCFLAGS.
#else
#if (XC_MAJOR_VERSION == 2)
! Functionals which either have known bugs, or require parameters
USE libxc_funcs_m, ONLY: XC_GGA_C_N12,&
XC_GGA_C_N12_SX,&
XC_GGA_K_FR_B88,&
XC_GGA_K_LLP,&
XC_GGA_K_THAKKAR,&
XC_GGA_X_B88,&
XC_GGA_X_HJS_B88,&
XC_GGA_X_HJS_B97X,&
XC_GGA_X_HJS_PBE,&
XC_GGA_X_HJS_PBE_SOL,&
XC_GGA_X_LB,&
XC_GGA_X_MB88,&
XC_GGA_X_N12,&
XC_GGA_X_OPTB88_VDW,&
XC_GGA_X_WPBEH,&
XC_HYB_GGA_XC_HJS_B88,&
XC_HYB_GGA_XC_HJS_B97X,&
XC_HYB_GGA_XC_HJS_PBE,&
XC_HYB_GGA_XC_HJS_PBE_SOL,&
XC_HYB_GGA_XC_HSE03,&
XC_HYB_GGA_XC_HSE06,&
XC_HYB_GGA_XC_O3LYP,&
XC_HYB_GGA_XC_X3LYP,&
XC_HYB_GGA_X_N12_SX,&
XC_HYB_MGGA_X_M11,&
XC_LDA_C_1D_CSC,&
XC_LDA_C_2D_PRM,&
XC_LDA_C_XALPHA,&
XC_LDA_X,&
XC_LDA_X_1D,&
XC_MGGA_X_M11_L,&
XC_MGGA_X_MS2H,&
XC_MGGA_X_TB09
#else
! Functionals which require parameters
USE libxc_funcs_m, ONLY: XC_LDA_X,&
XC_LDA_X_1D,&
XC_LDA_C_XALPHA,&
XC_LDA_C_2D_PRM,&
XC_LDA_C_1D_CSC,&
XC_MGGA_X_TB09,&
XC_HYB_GGA_XC_HSE03,&
XC_HYB_GGA_XC_HSE06,&
XC_HYB_GGA_XC_HJS_PBE,&
XC_HYB_GGA_XC_HJS_PBE_SOL,&
XC_HYB_GGA_XC_HJS_B88,&
XC_HYB_GGA_XC_HJS_B97X,&
XC_GGA_X_LB,&
XC_GGA_X_HJS_PBE,&
XC_GGA_X_HJS_PBE_SOL,&
XC_GGA_X_HJS_B88,&
XC_GGA_X_HJS_B97X,&
XC_GGA_X_WPBEH
#endif
USE cp_log_handling, ONLY: cp_to_string
USE kinds, ONLY: dp
USE xc_f90_lib_m, ONLY: xc_f90_func_end,&
xc_f90_func_init,&
xc_f90_functional_get_number,&
USE xc_f03_lib_m, ONLY: xc_f03_func_end,&
xc_f03_func_init,&
xc_f03_func_set_ext_params,&
xc_f03_functional_get_number,&
!
xc_f90_gga_exc,&
xc_f90_gga_exc_vxc,&
xc_f90_gga_fxc,&
xc_f90_gga_lb_set_par,&
xc_f90_gga_vxc,&
xc_f90_gga_x_hjs_set_par,&
xc_f90_gga_x_wpbeh_set_par,&
xc_f03_gga_exc,&
xc_f03_gga_exc_vxc,&
xc_f03_gga_fxc,&
xc_f03_gga_vxc,&
!
xc_f90_hyb_gga_xc_hse_set_par,&
xc_f03_func_get_info,&
xc_f03_func_info_get_family,&
xc_f03_func_info_get_kind,&
xc_f03_func_info_get_name,&
xc_f03_func_info_get_references,&
xc_f03_func_info_get_flags,&
xc_f03_func_info_get_n_ext_params,&
xc_f03_func_info_get_ext_params_description,&
!
xc_f90_info_family,&
xc_f90_info_kind,&
xc_f90_info_name,&
xc_f90_info_refs,&
xc_f90_info_flags,&
xc_f03_func_reference_get_ref, &
xc_f03_func_reference_get_doi, &
!
xc_f90_lda,&
xc_f90_lda_c_1d_csc_set_par,&
xc_f90_lda_c_2d_prm_set_par,&
xc_f90_lda_c_xalpha_set_par,&
xc_f90_lda_exc,&
xc_f90_lda_exc_vxc,&
xc_f90_lda_fxc,&
xc_f90_lda_kxc,&
xc_f90_lda_vxc,&
xc_f90_lda_x_1d_set_par,&
xc_f90_lda_x_set_par,&
xc_f03_lda, &
xc_f03_lda_exc, &
xc_f03_lda_exc_vxc, &
xc_f03_lda_fxc, &
xc_f03_lda_kxc, &
xc_f03_lda_vxc, &
!
xc_f90_mgga,&
xc_f90_mgga_exc,&
xc_f90_mgga_exc_vxc,&
xc_f90_mgga_fxc,&
xc_f90_mgga_vxc,&
xc_f90_mgga_x_tb09_set_par,&
xc_f03_mgga, &
xc_f03_mgga_exc, &
xc_f03_mgga_exc_vxc, &
xc_f03_mgga_fxc, &
xc_f03_mgga_vxc, &
!
xc_f90_pointer_t,&
xc_f03_func_t, &
xc_f03_func_info_t, &
xc_f03_func_reference_t, &
!
XC_FAMILY_UNKNOWN,&
XC_FAMILY_NONE,&
XC_FAMILY_LDA,&
XC_FAMILY_GGA,&
XC_FAMILY_MGGA,&
XC_FAMILY_LCA,&
XC_FAMILY_OEP,&
XC_FAMILY_HYB_GGA,&
XC_FAMILY_HYB_MGGA,&
XC_FAMILY_LDA, &
XC_FAMILY_GGA, &
XC_FAMILY_MGGA, &
XC_FAMILY_HYB_GGA, &
!
XC_UNPOLARIZED,&
XC_POLARIZED,&
XC_NON_RELATIVISTIC,&
XC_RELATIVISTIC,&
XC_UNPOLARIZED, &
XC_POLARIZED, &
!
XC_EXCHANGE,&
XC_CORRELATION,&
XC_EXCHANGE_CORRELATION,&
XC_KINETIC,&
XC_EXCHANGE, &
XC_CORRELATION, &
XC_EXCHANGE_CORRELATION, &
XC_KINETIC, &
!
XC_FLAGS_HAVE_EXC,&
XC_FLAGS_HAVE_VXC,&
XC_FLAGS_HAVE_FXC,&
XC_FLAGS_HAVE_KXC,&
XC_FLAGS_HAVE_LXC,&
XC_FLAGS_1D,&
XC_FLAGS_2D,&
XC_FLAGS_3D,&
XC_FLAGS_STABLE,&
XC_FLAGS_DEVELOPMENT,&
XC_GGA_XC_LB,&
XC_GGA_K_ABSR1
XC_FLAGS_NEEDS_LAPLACIAN, &
XC_FLAGS_HAVE_EXC
#include "../base/base_uses.f90"
@ -172,16 +92,17 @@ MODULE xc_libxc_wrap
CHARACTER(LEN=*), PARAMETER, PUBLIC :: libxc_version = XC_VERSION
PUBLIC :: xc_f90_pointer_t
PUBLIC :: xc_f90_func_init, xc_f90_func_end
PUBLIC :: xc_f90_info_family, xc_f90_info_kind, xc_f90_info_name
PUBLIC :: xc_f90_gga_exc, xc_f90_gga_exc_vxc, xc_f90_gga_fxc, &
xc_f90_gga_vxc
PUBLIC :: xc_f90_lda, &
xc_f90_lda_exc, xc_f90_lda_exc_vxc, &
xc_f90_lda_fxc, xc_f90_lda_kxc, xc_f90_lda_vxc
PUBLIC :: xc_f90_mgga, xc_f90_mgga_exc, xc_f90_mgga_exc_vxc, xc_f90_mgga_fxc, &
xc_f90_mgga_vxc
PUBLIC :: xc_f03_func_t, xc_f03_func_info_t
PUBLIC :: xc_f03_func_init, xc_f03_func_end
PUBLIC :: xc_f03_func_get_info, xc_f03_func_info_get_family, xc_f03_func_info_get_kind, &
xc_f03_func_info_get_name
PUBLIC :: xc_f03_gga_exc, xc_f03_gga_exc_vxc, xc_f03_gga_fxc, &
xc_f03_gga_vxc
PUBLIC :: xc_f03_lda, &
xc_f03_lda_exc, xc_f03_lda_exc_vxc, &
xc_f03_lda_fxc, xc_f03_lda_kxc, xc_f03_lda_vxc
PUBLIC :: xc_f03_mgga, xc_f03_mgga_exc, xc_f03_mgga_exc_vxc, xc_f03_mgga_fxc, &
xc_f03_mgga_vxc
PUBLIC :: XC_FAMILY_LDA, XC_FAMILY_GGA, XC_FAMILY_MGGA, &
XC_FAMILY_HYB_GGA
@ -190,13 +111,12 @@ MODULE xc_libxc_wrap
PUBLIC :: XC_EXCHANGE, XC_CORRELATION, XC_EXCHANGE_CORRELATION, XC_KINETIC
! wrappers for routines where interface has changed between versions
! wrappers for routines
PUBLIC :: xc_libxc_wrap_info_refs, &
xc_libxc_wrap_version, &
xc_libxc_wrap_functional_get_number, &
xc_libxc_wrap_needs_laplace, &
xc_libxc_wrap_functional_set_params, &
xc_libxc_wrap_functional_buggy
xc_libxc_wrap_functional_set_params
LOGICAL, SAVE :: first_time = .TRUE.
@ -209,50 +129,64 @@ CONTAINS
!> \param sc ...
!> \param reference ...
!>
!> \author A. Gloessa (agloess)
!> \author A. Gloess (agloess)
! **************************************************************************************************
SUBROUTINE xc_libxc_wrap_info_refs(xc_info, polarized, sc, reference)
TYPE(xc_f90_pointer_t), INTENT(IN) :: xc_info
INTEGER, INTENT(IN) :: polarized
REAL(KIND=dp), INTENT(IN) :: sc
CHARACTER(LEN=*), INTENT(OUT) :: reference
TYPE(xc_f03_func_info_t), INTENT(IN) :: xc_info
INTEGER, INTENT(IN) :: polarized
REAL(KIND=dp), INTENT(IN) :: sc
CHARACTER(LEN=*), INTENT(OUT) :: reference
CHARACTER(LEN=*), PARAMETER :: routineN = 'xc_libxc_wrap_info_refs', &
routineP = moduleN//':'//routineN
routineP = moduleN//':'//routineN
INTEGER, PARAMETER :: maxlen = 67
INTEGER, PARAMETER :: maxlen = 67 ! max line length in output
INTEGER :: handle, i_ref, first, last, empty
CHARACTER(LEN=400) :: ref_string ! string for one reference
CHARACTER(LEN=400) :: tmp_string ! modified string for one reference
#if (XC_MAJOR_VERSION == 2)
TYPE(xc_f90_pointer_t) :: str ! this will hold a (char **) pointer
#endif
CHARACTER(LEN=128) :: descr_string
CHARACTER(LEN=400) :: doi_string, ref_string, tmp_string
INTEGER :: empty, first, handle, i, i_ref, idx, &
last, n_params
TYPE(xc_f03_func_reference_t) :: xc_ref
CALL timeset(routineN, handle)
i_ref = 0
#if (XC_MAJOR_VERSION == 2)
CALL xc_f90_info_refs(xc_info, i_ref, str, ref_string)
#else
CALL xc_f90_info_refs(xc_info, i_ref, ref_string)
#endif
idx = 1
first = 1
DO WHILE (i_ref >= 0)
WRITE (tmp_string, '(a1,i1,a2,a)') '[', i_ref, '] ', TRIM(ref_string)
! information about functional references
xc_ref = xc_f03_func_info_get_references(xc_info, i_ref)
ref_string = xc_f03_func_reference_get_ref(xc_ref)
doi_string = xc_f03_func_reference_get_doi(xc_ref)
WRITE (tmp_string, '(a1,i1,a2,a,a7,a)') '[', idx, '] ', &
TRIM(ref_string), ', doi: ', TRIM(doi_string)
last = first+LEN_TRIM(tmp_string)-1
reference(first:last) = TRIM(tmp_string)
first = last+1
empty = last-MOD(last, maxlen)+maxlen
empty = last+(maxlen-1)-MOD(last-1, maxlen)
! fill up line with 'spaces'
IF (empty /= last) THEN
! fill with 'spaces'
reference(first:empty) = ' '
first = empty+1
END IF
#if (XC_MAJOR_VERSION == 2)
CALL xc_f90_info_refs(xc_info, i_ref, str, ref_string)
#else
CALL xc_f90_info_refs(xc_info, i_ref, ref_string)
#endif
! information about (optional) external parameters
n_params = xc_f03_func_info_get_n_ext_params(xc_info)
IF (n_params > 0) THEN
reference(first:first+maxlen-1) = 'Optional external parameters:'//REPEAT(' ', maxlen-28)
first = first+maxlen
END IF
DO i = 1, n_params
descr_string = xc_f03_func_info_get_ext_params_description(xc_info, i-1)
last = first+LEN_TRIM(descr_string)-1+3
reference(first:last) = ' * '//TRIM(descr_string)
first = last+1
empty = last+(maxlen-1)-MOD(last-1, maxlen)
! fill up line with 'spaces'
IF (empty /= last) THEN
reference(first:empty) = ' '
first = empty+1
END IF
END DO
idx = idx+1
END DO
SELECT CASE (polarized)
CASE (XC_UNPOLARIZED)
@ -275,9 +209,7 @@ CONTAINS
! **************************************************************************************************
!> \brief Provides a version string.
!> \param version ...
!> \author A. Gloessa (agloess)
!> \note Minor and micro version could be defined as character for SVN trunk
!> version (e.g. 3.x.x)!
!> \author A. Gloess (agloess)
!>
! **************************************************************************************************
SUBROUTINE xc_libxc_wrap_version(version)
@ -288,20 +220,8 @@ CONTAINS
INTEGER :: handle
! the string that is output
!#if (XC_MAJOR_VERSION >= 3)
! INTEGER :: vmajor, vminor, vmicro
!#endif
CALL timeset(routineN, handle)
!#if (XC_MAJOR_VERSION >= 3)
! CALL xc_f90_version(vmajor, vminor, vmicro)
! write(version(1:5),'(i1,a,i1,a,i1)') vmajor, '.', vminor, '.', vmicro
!#else
! CALL xc_f90_version(vmajor, vminor)
! write(version(1:5),'(i1,a,i1,a)') vmajor, '.', vminor, '.?'
!#endif
version = TRIM(libxc_version)
CALL timestop(handle)
@ -312,7 +232,7 @@ CONTAINS
!> \brief Provides the functional ID.
!> \param func_string ...
!> \retval func_id ...
!> \author A. Gloessa (agloess)
!> \author A. Gloess (agloess)
!> \note Remove prefix to keep compatibility, functionals can be specified (in
!> LIBXC section) as:
!> GGA_X_... or XC_GGA_X_...
@ -331,9 +251,9 @@ CONTAINS
CALL timeset(routineN, handle)
IF (func_string(1:3) == "XC_") THEN
func_id = xc_f90_functional_get_number(func_string(4:LEN_TRIM(func_string)))
func_id = xc_f03_functional_get_number(func_string(4:LEN_TRIM(func_string)))
ELSE
func_id = xc_f90_functional_get_number(func_string(1:LEN_TRIM(func_string)))
func_id = xc_f03_functional_get_number(func_string(1:LEN_TRIM(func_string)))
END IF
IF (func_id == -1) THEN
CPABORT(TRIM(func_string)//": wrong functional name")
@ -349,144 +269,42 @@ CONTAINS
!> \param func_id ...
!>
!> \retval xc_libxc_wrap_needs_laplace ...
!> \author A. Gloessa (agloess)
!> \author A. Gloess (agloess)
! **************************************************************************************************
LOGICAL FUNCTION xc_libxc_wrap_needs_laplace(func_id)
! Only some MGGA functionals need 'r->u' and 'r->us', which are calculated
! by default in 'src/work_mgga_x.c' and 'src/work_mgga_c.c' as 'r.u' and
! 'r.us'.
! All other MGGA functionals one could use a dummy (of the right size) for
! 'lapl'.
!
! It would be best, if LibXC would provide the information:
! need%lapl
! need%tau
! nedd%...
! as FLAGS.
! As a work-around we call the corresponding routine twice with different
! values for 'lapl' and check if the results are changing.
!
! [last checked version: 3.x.x (18.08.2015)]
!
! 'r->u':
! -------
! # src/mgga_x_br89.c
! XC_MGGA_X_BR89 206 /* Becke-Roussel 89 */
! XC_MGGA_X_BJ06 207 /* Becke & Johnson correction to Becke-Roussel 89 */
! XC_MGGA_X_TB09 208 /* Tran & Blaha correction to Becke & Johnson */
! XC_MGGA_X_RPP09 209 /* Rasanen, Pittalis, and Proetto correction to Becke & Johnson */
!
! # src/mgga_x_2d_prhg07.c
! XC_MGGA_X_2D_PRHG07 210 /* Pittalis, Rasanen, Helbig, Gross Exchange Functional */
! XC_MGGA_X_2D_PRHG07_PRP10 211 /* PRGH07 with PRP10 correction */
!
! # src/mgga_x_mk00.c
! XC_MGGA_X_MK00 230 /* Exchange for accurate virtual orbital energies */
! XC_MGGA_X_MK00B 243 /* Exchange for accurate virtual orbital energies (v. B) */
!
!
! 'r->us':
! -------
! # src/mgga_xc_zlp.c
! XC_MGGA_XC_ZLP 42 /* Zhao, Levy & Parr, Eq. (21) */
!
! # src/mgga_c_cs.c
! XC_MGGA_C_CS 72 /* Colle and Salvetti */
!
! # src/mgga_c_cc06.c
! XC_MGGA_C_CC06 229 /* Cancio and Chou 2006 */
!
! Only some MGGA functionals needs the laplacian
INTEGER, INTENT(IN) :: func_id
CHARACTER(LEN=*), PARAMETER :: routineN = 'xc_libxc_wrap_needs_laplace', &
routineP = moduleN//':'//routineN
INTEGER :: handle
REAL(KIND=dp) :: rho, norm_drho, laplace_rho, &
my_tau
REAL(KIND=dp), DIMENSION(:), &
ALLOCATABLE :: dummy
REAL(KIND=dp), DIMENSION(:, :), &
ALLOCATABLE :: val
TYPE(xc_f90_pointer_t) :: xc_func, xc_info
TYPE(xc_f03_func_t) :: xc_func
TYPE(xc_f03_func_info_t) :: xc_info
CALL timeset(routineN, handle)
xc_libxc_wrap_needs_laplace = .FALSE.
! Some MGGa need the laplace explicit and some just need an arbitrary array
! of the correct size. Here we call the calculation routine twice for two
! different values of 'laplace_rho' and check if the result has changed.
! of the correct size.
!
! Assumption (.true. in v2.1.0 - v3.x.x):
! Assumption (.true. in v2.1.0 - v4.0.x):
! if
! functional is Laplace-dependent for XC_UNPOLARIZED
! then
! functional will be Laplace-dependent for XC_POLARIZED too.
!
!$OMP CRITICAL(libxc_init)
CALL xc_f90_func_init(xc_func, xc_info, func_id, XC_UNPOLARIZED)
CALL xc_f03_func_init(xc_func, func_id, XC_UNPOLARIZED)
xc_info = xc_f03_func_get_info(xc_func)
!$OMP END CRITICAL(libxc_init)
!$OMP BARRIER
IF (xc_f90_info_family(xc_info) == XC_FAMILY_MGGA) THEN
IF (IAND(xc_f90_info_flags(xc_info), XC_FLAGS_HAVE_EXC) == XC_FLAGS_HAVE_EXC) THEN
ALLOCATE (val(1, 2))
rho = 2.0e-3_dp; norm_drho = 2.0e-3_dp; my_tau = 5.0e-1_dp
laplace_rho = -1.0e-1_dp
CALL xc_f90_mgga_exc(xc_func, 1, rho, norm_drho, &
laplace_rho, my_tau, val(1, 1))
laplace_rho = -3.0e-1_dp
CALL xc_f90_mgga_exc(xc_func, 1, rho, norm_drho, &
laplace_rho, my_tau, val(1, 2))
IF (val(1, 1) /= val(1, 2)) xc_libxc_wrap_needs_laplace = .TRUE.
DEALLOCATE (val)
END IF
IF (IAND(xc_f90_info_flags(xc_info), XC_FLAGS_HAVE_VXC) == XC_FLAGS_HAVE_VXC) THEN
ALLOCATE (val(1, 2), dummy(3))
rho = 2.0e-3_dp; norm_drho = 2.0e-3_dp; my_tau = 5.0e-1_dp
laplace_rho = -1.0e-1_dp
CALL xc_f90_mgga_vxc(xc_func, 1, rho, norm_drho, &
laplace_rho, my_tau, dummy(1), dummy(2), val(1, 1), dummy(3))
laplace_rho = -3.0e-1_dp
CALL xc_f90_mgga_vxc(xc_func, 1, rho, norm_drho, &
laplace_rho, my_tau, dummy(1), dummy(2), val(1, 2), dummy(3))
IF (val(1, 1) /= val(1, 2)) xc_libxc_wrap_needs_laplace = .TRUE.
DEALLOCATE (val, dummy)
END IF
IF (IAND(xc_f90_info_flags(xc_info), XC_FLAGS_HAVE_FXC) == XC_FLAGS_HAVE_FXC) THEN
ALLOCATE (val(4, 2), dummy(6))
rho = 2.0e-3_dp; norm_drho = 2.0e-3_dp; my_tau = 5.0e-1_dp
laplace_rho = -1.0e-1_dp
CALL xc_f90_mgga_fxc(xc_func, 1, rho, norm_drho, &
laplace_rho, my_tau, &
dummy(1), dummy(2), val(1, 1), dummy(3), dummy(4), val(2, 1), &
dummy(5), val(3, 1), dummy(6), val(4, 1))
laplace_rho = -3.0e-1_dp
CALL xc_f90_mgga_fxc(xc_func, 1, rho, norm_drho, &
laplace_rho, my_tau, &
dummy(1), dummy(2), val(1, 2), dummy(3), dummy(4), val(2, 2), &
dummy(5), val(3, 2), dummy(6), val(4, 2))
IF (val(1, 1) /= val(1, 2) .OR. val(2, 1) /= val(2, 2) .OR. &
val(3, 1) /= val(3, 2) .OR. val(4, 1) /= val(4, 2)) &
xc_libxc_wrap_needs_laplace = .TRUE.
DEALLOCATE (val, dummy)
END IF
IF (IAND(xc_f03_func_info_get_flags(xc_info), XC_FLAGS_NEEDS_LAPLACIAN) == XC_FLAGS_NEEDS_LAPLACIAN) THEN
xc_libxc_wrap_needs_laplace = .TRUE.
ELSE
xc_libxc_wrap_needs_laplace = .FALSE.
END IF
CALL xc_f90_func_end(xc_func)
! IF (func_id == XC_MGGA_X_BR89) xc_libxc_wrap_needs_laplace = .TRUE.
! IF (func_id == XC_MGGA_X_BJ06) xc_libxc_wrap_needs_laplace = .TRUE.
! IF (func_id == XC_MGGA_X_TB09) xc_libxc_wrap_needs_laplace = .TRUE.
! IF (func_id == XC_MGGA_X_RPP09) xc_libxc_wrap_needs_laplace = .TRUE.
! IF (func_id == XC_MGGA_X_2D_PRHG07) xc_libxc_wrap_needs_laplace = .TRUE.
! IF (func_id == XC_MGGA_X_2D_PRHG07_PRP10) xc_libxc_wrap_needs_laplace = .TRUE.
! IF (func_id == XC_MGGA_X_MK00) xc_libxc_wrap_needs_laplace = .TRUE.
! IF (func_id == XC_MGGA_X_MK00B) xc_libxc_wrap_needs_laplace = .TRUE.
!#if (XC_MAJOR_VERSION == 3)
! IF (func_id == XC_MGGA_XC_ZLP) xc_libxc_wrap_needs_laplace = .TRUE.
!#endif
! IF (func_id == XC_MGGA_C_CS) xc_libxc_wrap_needs_laplace = .TRUE.
! IF (func_id == XC_MGGA_C_CC06) xc_libxc_wrap_needs_laplace = .TRUE.
CALL xc_f03_func_end(xc_func)
CALL timestop(handle)
@ -496,58 +314,64 @@ CONTAINS
!> \brief Wrapper for functionals that need special parameters.
!> \param xc_func ...
!> \param xc_info ...
!> \param func_id ...
!> \param params ...
!> \param no_exc ...
!>
!> \author A. Gloessa (agloess)
!> \author A. Gloess (agloess)
! **************************************************************************************************
SUBROUTINE xc_libxc_wrap_functional_set_params(xc_func, xc_info, func_id, params, no_exc)
TYPE(xc_f90_pointer_t), INTENT(INOUT) :: xc_func
TYPE(xc_f90_pointer_t), INTENT(IN) :: xc_info
INTEGER, INTENT(IN) :: func_id
REAL(KIND=dp), DIMENSION(*), INTENT(IN) :: params
SUBROUTINE xc_libxc_wrap_functional_set_params(xc_func, xc_info, params, no_exc)
TYPE(xc_f03_func_t), INTENT(INOUT) :: xc_func
TYPE(xc_f03_func_info_t), INTENT(IN) :: xc_info
REAL(KIND=dp), DIMENSION(:), INTENT(IN), POINTER :: params
LOGICAL, INTENT(INOUT) :: no_exc
CHARACTER(LEN=*), PARAMETER :: routineN = 'xc_libxc_wrap_functional_set_params', &
routineP = moduleN//':'//routineN
INTEGER :: handle
INTEGER :: handle, i_params, n_params
CALL timeset(routineN, handle)
!ToDo: This is dangerous, since wrong parameter ordering or missing ones
! result in wrong numbers or a crash.
! --> LibXC needs to provide more informations via a function.
IF (params(1) < 0.99e20_dp) THEN
SELECT CASE (func_id)
CASE (XC_LDA_X)
CALL xc_f90_lda_x_set_par(xc_func, params(1), NINT(params(2)), params(3))
CASE (XC_LDA_C_XALPHA)
CALL xc_f90_lda_c_xalpha_set_par(xc_func, params(1))
CASE (XC_LDA_C_2D_PRM)
CALL xc_f90_lda_c_2d_prm_set_par(xc_func, params(1))
CASE (XC_LDA_C_1D_CSC)
CALL xc_f90_lda_c_1d_csc_set_par(xc_func, NINT(params(1)), params(2))
CASE (XC_LDA_X_1D)
CALL xc_f90_lda_x_1d_set_par(xc_func, NINT(params(1)), params(2))
CASE (XC_GGA_X_LB)
CALL xc_f90_gga_lb_set_par(xc_func, NINT(params(1)), params(2), params(3), params(4))
CASE (XC_MGGA_X_TB09)
CALL xc_f90_mgga_x_tb09_set_par(xc_func, params(1))
CASE (XC_HYB_GGA_XC_HSE03, XC_HYB_GGA_XC_HSE06)
CALL xc_f90_hyb_gga_xc_hse_set_par(xc_func, params(1), params(2))
CASE (XC_HYB_GGA_XC_HJS_PBE, XC_HYB_GGA_XC_HJS_PBE_SOL, &
XC_HYB_GGA_XC_HJS_B88, XC_HYB_GGA_XC_HJS_B97X, &
XC_GGA_X_HJS_PBE, XC_GGA_X_HJS_PBE_SOL, &
XC_GGA_X_HJS_B88, XC_GGA_X_HJS_B97X)
CALL xc_f90_gga_x_hjs_set_par(xc_func, params(1))
CASE (XC_GGA_X_WPBEH)
CALL xc_f90_gga_x_wpbeh_set_par(xc_func, params(1))
END SELECT
n_params = xc_f03_func_info_get_n_ext_params(xc_info)
i_params = SIZE(params)
IF ((n_params > 0) .AND. (i_params > 0) .AND. (params(1) < HUGE(0.0_dp))) THEN
IF (i_params == n_params) THEN
CALL xc_f03_func_set_ext_params(xc_func, params) ! this is wrong, but XC's F90-interface is missing the '*'
ELSE
CALL cp_abort(__LOCATION__, &
"LIBXC: Inconsistent number of optional external parameters. (required: "&
&//cp_to_string(n_params)//", given: "//cp_to_string(i_params)//")")
END IF
END IF
IF (IAND(xc_f90_info_flags(xc_info), XC_FLAGS_HAVE_EXC) == XC_FLAGS_HAVE_EXC) THEN
! SELECT CASE (func_id)
! CASE (XC_LDA_X)
! CALL xc_f03_lda_x_set_par(xc_func, params(1), NINT(params(2)), params(3))
! CASE (XC_LDA_C_XALPHA)
! CALL xc_f03_lda_c_xalpha_set_par(xc_func, params(1))
! CASE (XC_LDA_C_2D_PRM)
! CALL xc_f03_lda_c_2d_prm_set_par(xc_func, params(1))
! CASE (XC_LDA_C_1D_CSC)
! CALL xc_f03_lda_c_1d_csc_set_par(xc_func, NINT(params(1)), params(2))
! CASE (XC_LDA_X_1D)
! CALL xc_f03_lda_x_1d_set_par(xc_func, NINT(params(1)), params(2))
! CASE (XC_GGA_X_LB)
! CALL xc_f03_gga_lb_set_par(xc_func, NINT(params(1)), params(2), params(3), params(4))
! CASE (XC_MGGA_X_TB09)
! CALL xc_f03_mgga_x_tb09_set_par(xc_func, params(1))
! CASE (XC_HYB_GGA_XC_HSE03, XC_HYB_GGA_XC_HSE06)
! CALL xc_f03_hyb_gga_xc_hse_set_par(xc_func, params(1), params(2))
! CASE (XC_HYB_GGA_XC_HJS_PBE, XC_HYB_GGA_XC_HJS_PBE_SOL, &
! XC_HYB_GGA_XC_HJS_B88, XC_HYB_GGA_XC_HJS_B97X, &
! XC_GGA_X_HJS_PBE, XC_GGA_X_HJS_PBE_SOL, &
! XC_GGA_X_HJS_B88, XC_GGA_X_HJS_B97X)
! CALL xc_f03_gga_x_hjs_set_par(xc_func, params(1))
! CASE (XC_GGA_X_WPBEH)
! CALL xc_f03_gga_x_wpbeh_set_par(xc_func, params(1))
! END SELECT
IF (IAND(xc_f03_func_info_get_flags(xc_info), XC_FLAGS_HAVE_EXC) == XC_FLAGS_HAVE_EXC) THEN
no_exc = .FALSE.
ELSE
no_exc = .TRUE.
@ -557,113 +381,6 @@ CONTAINS
END SUBROUTINE xc_libxc_wrap_functional_set_params
! **************************************************************************************************
!> \brief Wrapper for known buggy functionals.
!> \param func_id ...
!> \param grad_deriv ...
!> \author A. Gloessa (agloess)
! **************************************************************************************************
SUBROUTINE xc_libxc_wrap_functional_buggy(func_id, grad_deriv)
!
! BugFix information was taken from:
!
! http://www.tddft.org/programs/octopus/wiki/index.php/Libxc_changes
!
!
! corrected with: 2.1.3 and 2.2.3
! XC_GGA_X_N12, XC_GGA_C_N12, XC_GGA_C_N12_SX, XC_HYB_GGA_X_N12_SX,
! XC_HYB_GGA_XC_O3LYP, XC_HYB_GGA_XC_X3LYP, XC_GGA_X_B88,
! XC_GGA_X_OPTB88_VDW, XC_GGA_X_MB88, XC_GGA_K_LLP, XC_GGA_K_FR_B88,
! XC_GGA_K_THAKKAR
! + all XC_GGA_X_HJS_*
! + all XC_HYB_GGA_XC_HJS_*
! second order derivatives (XC_GGA_X_B88, XC_GGA_X_OPTB88_VDW,
! XC_GGA_X_MB88, XC_GGA_K_LLP, XC_GGA_K_FR_B88, XC_GGA_K_THAKKAR)
!
! corrected with: 3.x.x
! XC_MGGA_X_M11, XC_MGGA_X_M11_L, XC_HYB_MGGA_X_MS2H
!
!
! Note, some variables were redefined between version 2.1.x and 3.x.x!
!
! XC_HYB_MGGA_X_M11 --> XC_MGGA_X_M11
! XC_MGGA_X_MS2H --> XC_HYB_MGGA_X_MS2H
!
INTEGER, INTENT(IN) :: func_id
INTEGER, INTENT(IN), OPTIONAL :: grad_deriv
CHARACTER(LEN=*), PARAMETER :: routineN = 'xc_libxc_wrap_functional_buggy', &
routineP = moduleN//':'//routineN
CHARACTER(LEN=256) :: func_name
INTEGER :: handle, i, my_grad_deriv, nbuggy
INTEGER, ALLOCATABLE, DIMENSION(:) :: buggy
LOGICAL :: bug
CALL timeset(routineN, handle)
bug = .FALSE.
my_grad_deriv = 0
IF (PRESENT(grad_deriv)) my_grad_deriv = ABS(grad_deriv)
SELECT CASE (libxc_version)
#if ( XC_MAJOR_VERSION == 2)
CASE ("2.1.2", "2.2.2")
IF (my_grad_deriv == 2) THEN
nbuggy = 23; ALLOCATE (buggy(nbuggy))
buggy(:) = (/XC_GGA_X_N12, XC_GGA_C_N12, &
XC_GGA_C_N12_SX, XC_HYB_GGA_X_N12_SX, XC_HYB_GGA_XC_O3LYP, &
XC_HYB_GGA_XC_X3LYP, XC_GGA_X_B88, XC_GGA_X_OPTB88_VDW, &
XC_GGA_X_MB88, XC_GGA_K_LLP, XC_GGA_K_FR_B88, XC_GGA_K_THAKKAR, &
XC_HYB_MGGA_X_M11, XC_MGGA_X_M11_L, XC_MGGA_X_MS2H, &
XC_GGA_X_HJS_PBE, XC_GGA_X_HJS_PBE_SOL, &
XC_GGA_X_HJS_B88, XC_GGA_X_HJS_B97X, XC_HYB_GGA_XC_HJS_PBE, &
XC_HYB_GGA_XC_HJS_PBE_SOL, XC_HYB_GGA_XC_HJS_B88, XC_HYB_GGA_XC_HJS_B97X/)
ELSE
nbuggy = 17; ALLOCATE (buggy(nbuggy))
buggy(:) = (/XC_GGA_X_N12, XC_GGA_C_N12, &
XC_GGA_C_N12_SX, XC_HYB_GGA_X_N12_SX, XC_HYB_GGA_XC_O3LYP, &
XC_HYB_GGA_XC_X3LYP, &
XC_HYB_MGGA_X_M11, XC_MGGA_X_M11_L, XC_MGGA_X_MS2H, &
XC_GGA_X_HJS_PBE, XC_GGA_X_HJS_PBE_SOL, &
XC_GGA_X_HJS_B88, XC_GGA_X_HJS_B97X, XC_HYB_GGA_XC_HJS_PBE, &
XC_HYB_GGA_XC_HJS_PBE_SOL, XC_HYB_GGA_XC_HJS_B88, XC_HYB_GGA_XC_HJS_B97X/)
END IF
CASE ("2.1.3", "2.2.3")
nbuggy = 3; ALLOCATE (buggy(nbuggy))
buggy(:) = (/XC_HYB_MGGA_X_M11, XC_MGGA_X_M11_L, XC_MGGA_X_MS2H/)
#endif
CASE ("3.x.x")
nbuggy = 0
CASE default
nbuggy = 0
IF (first_time) THEN
CALL cp_warn(__LOCATION__, &
" This version ("//TRIM(libxc_version)//") of LibXC is new or unknown."// &
" ======== Please check the results carefully. ======== "// &
" More informations on bugfixes can be found at: "// &
" http://www.tddft.org/programs/octopus/wiki/index.php/Libxc_changes"// &
" Calculation continues using unsupported LibXC version. ")
first_time = .FALSE.
END IF
END SELECT
DO i = 1, nbuggy
IF (func_id == buggy(i)) THEN
bug = .TRUE.
END IF
END DO
IF (bug) THEN
CALL xc_f90_functional_get_name(func_id, func_name)
CALL cp_abort(__LOCATION__, TRIM(func_name)//": deactivated since buggy in version "// &
TRIM(libxc_version)//" of LibXC.")
END IF
IF (ALLOCATED(buggy)) DEALLOCATE (buggy)
CALL timestop(handle)
END SUBROUTINE xc_libxc_wrap_functional_buggy
#endif
#endif
END MODULE xc_libxc_wrap

2
src/xc/xc_rho_set_types.F
View file

@ -775,7 +775,7 @@ CONTAINS
END DO
CPABORT("Drho collocation not implemented")
CASE default
CPABORT("")
CPABORT("Derivatives using PW are not implemented for this 'XC_DERIV'")
END SELECT
CALL pw_pool_give_back_pw(pw_pool, tmp_g)
IF (my_rho_g_local) THEN

49
src/xc_write_output.F
View file

@ -10,8 +10,11 @@ MODULE xc_write_output
USE input_constants, ONLY: xc_none
USE input_cp2k_check, ONLY: xc_functionals_expand
USE input_section_types, ONLY: section_vals_get_subs_vals,&
USE input_section_types, ONLY: section_vals_duplicate,&
section_vals_get,&
section_vals_get_subs_vals,&
section_vals_get_subs_vals2,&
section_vals_release,&
section_vals_type,&
section_vals_val_get
USE kinds, ONLY: default_string_length
@ -45,10 +48,8 @@ CONTAINS
CHARACTER(LEN=10*default_string_length) :: reference
CHARACTER(LEN=2*default_string_length) :: shortform
CHARACTER(LEN=20) :: tmpStr
CHARACTER(LEN=default_string_length), &
DIMENSION(:), POINTER :: func_name
INTEGER :: ifun, ifunc_name, il, myfun
TYPE(section_vals_type), POINTER :: xc_fun, xc_fun_section
INTEGER :: i_rep, ifun, il, myfun, n_rep
TYPE(section_vals_type), POINTER :: libxc_fun, xc_fun, xc_fun_section
IF (output_unit > 0) THEN
@ -66,26 +67,24 @@ CONTAINS
ifun = ifun+1
xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
IF (.NOT. ASSOCIATED(xc_fun)) EXIT
CALL xc_functional_get_info(xc_fun, &
lsd=lsd, &
reference=reference, &
shortform=shortform, &
ifunc_name=1)
IF (TRIM(xc_fun%section%name) == "LIBXC") THEN
CALL libxc_version_info(tmpStr)
WRITE (output_unit, fmt="(A,A,A)") ' FUNCTIONAL| LIBXC Vers. ', TRIM(tmpStr(1:5)), &
' (Marques, Oliveira, Burnus, CPC 183, 2272 (2012))'
WRITE (output_unit, fmt="(' FUNCTIONAL| ',a,':')") TRIM(shortform)
IF (TRIM(xc_fun%section%name) /= "LIBXC") THEN
CALL xc_functional_get_info(xc_fun, lsd=lsd, reference=reference, shortform=shortform)
WRITE (output_unit, fmt="(' FUNCTIONAL| ',a,':')") &
TRIM(xc_fun%section%name)
DO il = 1, LEN_TRIM(reference), 67
WRITE (output_unit, fmt="(' FUNCTIONAL| ',a67)") reference(il:)
END DO
CALL section_vals_val_get(xc_fun, "functional", c_vals=func_name)
DO ifunc_name = 2, SIZE(func_name)
CALL xc_functional_get_info(xc_fun, &
lsd=lsd, &
reference=reference, &
shortform=shortform, &
ifunc_name=ifunc_name)
ELSE
! LIBXC is the only repeatable functional section - for each we need
! NOT the single values, but the whole section_vals_type independently
CALL section_vals_get(xc_fun, n_repetition=n_rep)
DO i_rep = 1, n_rep
NULLIFY (libxc_fun)
CALL section_vals_duplicate(xc_fun, libxc_fun, i_rep_start=i_rep, i_rep_end=i_rep)
IF (.NOT. ASSOCIATED(libxc_fun)) EXIT
CALL xc_functional_get_info(libxc_fun, lsd=lsd, reference=reference, shortform=shortform)
CALL section_vals_release(libxc_fun)
CALL libxc_version_info(tmpStr)
WRITE (output_unit, fmt="(A,A,A)") ' FUNCTIONAL| LIBXC Vers. ', TRIM(tmpStr(1:5)), &
' (Marques, Oliveira, Burnus, CPC 183, 2272 (2012))'
WRITE (output_unit, fmt="(' FUNCTIONAL| ',a,':')") TRIM(shortform)
@ -93,12 +92,6 @@ CONTAINS
WRITE (output_unit, fmt="(' FUNCTIONAL| ',a67)") reference(il:)
END DO
END DO
ELSE
WRITE (output_unit, fmt="(' FUNCTIONAL| ',a,':')") &
TRIM(xc_fun%section%name)
DO il = 1, LEN_TRIM(reference), 67
WRITE (output_unit, fmt="(' FUNCTIONAL| ',a67)") reference(il:)
END DO
END IF
END DO
ELSE

5
tests/QS/regtest-dft-vdw-corr-3/argon11.inp
View file

@ -23,7 +23,10 @@
&XC
&XC_FUNCTIONAL
&LIBXC
FUNCTIONAL XC_GGA_X_RPW86 XC_GGA_C_PBE
FUNCTIONAL XC_GGA_X_RPW86
&END LIBXC
&LIBXC
FUNCTIONAL XC_GGA_C_PBE
&END LIBXC
&END XC_FUNCTIONAL
&vdW_POTENTIAL

5
tests/QS/regtest-dft-vdw-corr-3/argon12.inp
View file

@ -23,7 +23,10 @@
&XC
&XC_FUNCTIONAL
&LIBXC
FUNCTIONAL XC_GGA_X_RPW86 XC_GGA_C_PBE
FUNCTIONAL XC_GGA_X_RPW86
&END LIBXC
&LIBXC
FUNCTIONAL XC_GGA_C_PBE
&END LIBXC
&END XC_FUNCTIONAL
&vdW_POTENTIAL

5
tests/QS/regtest-dft-vdw-corr-3/argon14.inp
View file

@ -26,7 +26,10 @@
&END XC_GRID
&XC_FUNCTIONAL
&LIBXC
FUNCTIONAL XC_GGA_X_RPW86 XC_GGA_C_PBE
FUNCTIONAL XC_GGA_X_RPW86
&END LIBXC
&LIBXC
FUNCTIONAL XC_GGA_C_PBE
&END LIBXC
&END XC_FUNCTIONAL
&vdW_POTENTIAL

10
tests/QS/regtest-libxc/H2O_lda_libxc_tddfpt-s.inp
View file

@ -29,7 +29,10 @@
&XC
&XC_FUNCTIONAL
&LIBXC
FUNCTIONAL XC_LDA_X XC_LDA_C_VWN
FUNCTIONAL XC_LDA_X
&END LIBXC
&LIBXC
FUNCTIONAL XC_LDA_C_VWN
&END LIBXC
&END XC_FUNCTIONAL
&XC_GRID
@ -40,7 +43,10 @@
&XC
&XC_FUNCTIONAL
&LIBXC
FUNCTIONAL XC_LDA_X XC_LDA_C_VWN
FUNCTIONAL XC_LDA_X
&END LIBXC
&LIBXC
FUNCTIONAL XC_LDA_C_VWN
&END LIBXC
&END XC_FUNCTIONAL
&END XC

10
tests/QS/regtest-libxc/H2O_lda_libxc_tddfpt-t_uks.inp
View file

@ -30,7 +30,10 @@
&XC
&XC_FUNCTIONAL
&LIBXC
FUNCTIONAL XC_LDA_X XC_LDA_C_VWN
FUNCTIONAL XC_LDA_X
&END LIBXC
&LIBXC
FUNCTIONAL XC_LDA_C_VWN
&END LIBXC
&END XC_FUNCTIONAL
&XC_GRID
@ -41,7 +44,10 @@
&XC
&XC_FUNCTIONAL
&LIBXC
FUNCTIONAL XC_LDA_X XC_LDA_C_VWN
FUNCTIONAL XC_LDA_X
&END LIBXC
&LIBXC
FUNCTIONAL XC_LDA_C_VWN
&END LIBXC
&END XC_FUNCTIONAL
&END XC

10
tests/QS/regtest-libxc/H2O_pbe_libxc_tddfpt-s.inp
View file

@ -29,7 +29,10 @@
&XC
&XC_FUNCTIONAL
&LIBXC
FUNCTIONAL XC_GGA_X_PBE XC_GGA_C_PBE
FUNCTIONAL XC_GGA_X_PBE
&END LIBXC
&LIBXC
FUNCTIONAL XC_GGA_C_PBE
&END LIBXC
&END XC_FUNCTIONAL
&XC_GRID
@ -40,7 +43,10 @@
&XC
&XC_FUNCTIONAL
&LIBXC
FUNCTIONAL XC_GGA_X_PBE XC_GGA_C_PBE
FUNCTIONAL XC_GGA_X_PBE
&END LIBXC
&LIBXC
FUNCTIONAL XC_GGA_C_PBE
&END LIBXC
&END XC_FUNCTIONAL
&END XC

10
tests/QS/regtest-libxc/H2O_pbe_libxc_tddfpt-t_uks.inp
View file

@ -30,7 +30,10 @@
&XC
&XC_FUNCTIONAL
&LIBXC
FUNCTIONAL XC_GGA_X_PBE XC_GGA_C_PBE
FUNCTIONAL XC_GGA_X_PBE
&END LIBXC
&LIBXC
FUNCTIONAL XC_GGA_C_PBE
&END LIBXC
&END XC_FUNCTIONAL
&XC_GRID
@ -41,7 +44,10 @@
&XC
&XC_FUNCTIONAL
&LIBXC
FUNCTIONAL XC_GGA_X_PBE XC_GGA_C_PBE
FUNCTIONAL XC_GGA_X_PBE
&END LIBXC
&LIBXC
FUNCTIONAL XC_GGA_C_PBE
&END LIBXC
&END XC_FUNCTIONAL
&END XC

1
tools/toolchain/scripts/checksums.sha256
View file

@ -19,6 +19,7 @@ c332f08648ec2bc7ccce83e45a84776215aa5dfebc64fae2a23f2ac546d41ea4 *libxc-2.0.1.ta
6ca1d0bb5fdc341d59960707bc67f23ad54de8a6018e19e02eee2b16ea7cc642 *libxc-2.2.2.tar.gz
5542b99042c09b2925f2e3700d769cda4fb411b476d446c833ea28c6bfa8792a *libxc-3.0.0.tar.gz
85aec0799bb77c0eca13f11b7124601d4b2ba5961dd390a98a3163fc9f1dbae7 *libxc-4.0.3.tar.gz
f63f0d67eca45ca0cde4c53bc4b340146f5323dcdbf1f679f13b86623be383d0 *libxc-4.0.4.tar.gz
37c3ba2d3cd3f4ea239497d9d34bd57a663a34e2ea25099c2cbef118c9156587 *mpich-3.1.2.tar.gz
0778679a6b693d7b7caff37ff9d2856dc2bfc51318bf8373859bfa74253da3dc *mpich-3.2.tar.gz
f2d9a231b7cf97f1fee6e8c9663113ebf6c240d407d3c118c55b3633d6be6e5f *parmetis-4.0.3.tar.gz