TABLE OF CONTENTS
ABINIT/echo_xc_name [ Functions ]
NAME
echo_xc_name
FUNCTION
Write to log and output the xc functional which will be used for this dataset
COPYRIGHT
Copyright (C) 1999-2018 ABINIT group (MJV,CE) This file is distributed under the terms of the GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt . For the initials of contributors, see ~abinit/doc/developers/contributors.txt.
INPUTS
ixc = internal code for xc functional
OUTPUT
NOTES
PARENTS
driver
CHILDREN
wrtout
SOURCE
31 #if defined HAVE_CONFIG_H 32 #include "config.h" 33 #endif 34 35 #include "abi_common.h" 36 37 subroutine echo_xc_name (ixc) 38 39 use defs_basis 40 use m_profiling_abi 41 use m_errors 42 use libxc_functionals 43 44 !This section has been created automatically by the script Abilint (TD). 45 !Do not modify the following lines by hand. 46 #undef ABI_FUNC 47 #define ABI_FUNC 'echo_xc_name' 48 use interfaces_14_hidewrite 49 !End of the abilint section 50 51 implicit none 52 53 !Arguments ------------------------------- 54 integer, intent(in) :: ixc 55 56 !Local variables ------------------------- 57 integer :: l_citation 58 character(len=500) :: message, citation 59 60 ! ********************************************************************* 61 62 message ='' 63 citation ='' 64 65 !normal case (not libxc) 66 if (ixc >= 0) then 67 68 select case (ixc) 69 case (0) 70 message = 'No xc applied (usually for testing) - ixc=0' 71 citation = '' 72 ! LDA,LSD 73 case (1) 74 message = 'LDA: new Teter (4/93) with spin-polarized option - ixc=1' 75 citation = 'S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)' 76 case (2) 77 message = 'LDA: Perdew-Zunger-Ceperley-Alder - ixc=2' 78 citation = 'J.P.Perdew and A.Zunger, PRB 23, 5048 (1981) ' 79 case (3) 80 message = 'LDA: old Teter (4/91) fit to Ceperley-Alder data - ixc=3' 81 citation = '' 82 case (4) 83 message = 'LDA: Wigner - ixc=4' 84 citation = 'E.P.Wigner, Trans. Faraday Soc. 34, 67 (1938)' 85 case (5) 86 message = 'LDA: Hedin-Lundqvist - ixc=5' 87 citation = 'L.Hedin and B.I.Lundqvist, J. Phys. C4, 2064 (1971)' 88 case (6) 89 message = 'LDA: "X-alpha" xc - ixc=6' 90 citation = 'Slater J. C., Phys. Rev. 81, 385 (1951)' 91 case (7) 92 message = 'LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7' 93 citation = 'J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)' 94 case (8) 95 message = 'LDA: Perdew-Wang 92 LSD , exchange-only - ixc=8' 96 citation = 'J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)' 97 case (9) 98 message = 'LDA: Perdew-Wang 92 Ex+Ec_RPA energy - ixc=9' 99 citation = 'J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)' 100 case (10) 101 message = 'LDA: RPA LSD energy (only the energy !!) - ixc=10' 102 citation = '' 103 ! GGA 104 case (11) 105 message = 'GGA: Perdew-Burke-Ernzerhof functional - ixc=11' 106 citation = 'J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)' 107 case (12) 108 message = 'GGA: x-only Perdew-Burke-Ernzerhof functional - ixc=12' 109 citation = 'J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)' 110 case (13) 111 message = 'GGA: LDA (ixc==7) energy, and the xc _potential_ is given by van Leeuwen-Baerends GGA - ixc=13' 112 citation = 'R. van Leeuwen and E. J. Baerends PRA 49, 2421 (1994)' 113 case (14) 114 message = 'GGA: revPBE functional - ixc=14' 115 citation = 'Zhang and Yang, PRL 80, 890 (1998)' 116 case (15) 117 message = 'GGA: RPBE functional - ixc=15' 118 citation = 'Hammer, L. B. Hansen, and J. K. Norskov, PRB 59, 7413 (1999)' 119 case (16) 120 message = 'GGA: HCTH93 functional - ixc=16' 121 citation = 'F.A. Hamprecht, A.J. Cohen, D.J. Tozer, N.C. Handy, JCP 109, 6264 (1998)' 122 case (17) 123 message = 'GGA: HCTH120 functional - ixc=17' 124 citation = 'A.D. Boese, N.L. Doltsinis, N.C. Handy, and M. Sprik, JCP 112, 1670 (1998)' 125 case (23) 126 message = 'GGA: Wu Cohen functional - ixc=23' 127 citation = 'Z. Wu and R. E. Cohen, PRB 73, 235116 (2006)' 128 case (24) 129 message = 'GGA: C09x exchange functional - ixc=24' 130 citation = 'Valentino R. Cooper, PRB 81, 161104(R) (2010)' 131 case (26) 132 message = 'GGA: HCTH147 functional - ixc=26' 133 citation = 'A.D. Boese, N.L. Doltsinis, N.C. Handy, and M. Sprik, JCP 112, 1670 (1998)' 134 case (27) 135 message = 'GGA: HCTH407 functional - ixc=27' 136 citation = 'A.D. Boese, and N.C. Handy, JCP 114, 5497 (2001)' 137 ! Fermi-Amaldi 138 case (20) 139 message = 'Fermi-Amaldi correction - ixc=20' 140 citation = '' 141 case (21) 142 message = 'Fermi-Amaldi correction with LDA(ixc=1) kernel - ixc=21' 143 citation = '' 144 case (22) 145 message = 'Fermi-Amaldi correction with hybrid BPG kernel - ixc=22' 146 citation = '' 147 case (31) 148 message = 'Meta-GGA fake1 - ixc=31' 149 citation = '' 150 case (32) 151 message = 'Meta-GGA fake2 - ixc=32' 152 citation = '' 153 case (33) 154 message = 'Meta-GGA fake3 - ixc=33' 155 citation = '' 156 case (34) 157 message = 'Meta-GGA fake4 - ixc=34' 158 citation = '' 159 case (40) 160 message = 'Hartree-Fock with mixing coefficient alpha=1' 161 citation = '' 162 case (41) 163 message = 'PBE0 with alpha=0.25' 164 citation = '' 165 case (42) 166 message = 'modified PBE0 with alpha=0.33' 167 citation = '' 168 case (50) 169 message = 'LDA at finite T Ichimaru-Iyetomy-Tanaka - ixc=50' 170 citation = 'Ichimaru S., Iyetomi H., Tanaka S., Phys. Rep. 149, 91-205 (1987) ' 171 case default 172 write(message,'(a,i0)')" echo_xc_name does not know how to handle ixc = ",ixc 173 MSG_WARNING(message) 174 end select 175 176 message = " Exchange-correlation functional for the present dataset will be:" // ch10 & 177 & // " " // trim(message) 178 179 l_citation=len_trim(citation) 180 citation = " Citation for XC functional:" // ch10 // " " // trim(citation) 181 182 call wrtout(ab_out,message,'COLL') 183 call wrtout(std_out,message,'COLL') 184 185 if(l_citation/=0)then 186 call wrtout(ab_out,citation,'COLL') 187 call wrtout(std_out,citation,'COLL') 188 end if 189 190 message =' ' 191 call wrtout(ab_out,message,'COLL') 192 call wrtout(std_out,message,'COLL') 193 194 end if ! end libxc if 195 196 end subroutine echo_xc_name