413
if (abs(xfac(60)).gt.eps) then
415
if (.not. do_2nd) then
416
call xc_s12x(tol_rho, xfac(60), lxfac(60), nlxfac(60),
417
& rho, delrho, Amat, Cmat, nq, ipol,
418
& Ex, qwght, ldew, func, is12x)
420
call xc_s12x_d2(tol_rho, xfac(60), lxfac(60), nlxfac(60),
421
& rho, delrho, Amat, Amat2, Cmat, Cmat2, nq, ipol,
422
& Ex, qwght, ldew, func, is12x)
428
if (abs(xfac(61)).gt.eps) then
430
if (.not. do_2nd) then
431
call xc_s12x(tol_rho, xfac(61), lxfac(61), nlxfac(61),
432
& rho, delrho, Amat, Cmat, nq, ipol,
433
& Ex, qwght, ldew, func, is12x)
435
call xc_s12x_d2(tol_rho, xfac(61), lxfac(61), nlxfac(61),
436
& rho, delrho, Amat, Amat2, Cmat, Cmat2, nq, ipol,
437
& Ex, qwght, ldew, func, is12x)
443
if (abs(xfac(62)).gt.eps) then
445
if (.not. do_2nd) then
446
call xc_cams12x(tol_rho, xfac(62), lxfac(62), nlxfac(62),
447
& rho, delrho, Amat, Cmat, nq, ipol,
448
& Ex, qwght, ldew, func, is12x)
450
call xc_cams12x_d2(tol_rho, xfac(62), lxfac(62), nlxfac(62),
451
& rho, delrho, Amat, Amat2, Cmat, Cmat2, nq, ipol,
452
& Ex, qwght, ldew, func, is12x)
458
if (abs(xfac(63)).gt.eps) then
460
if (.not. do_2nd) then
461
call xc_cams12x(tol_rho, xfac(63), lxfac(63), nlxfac(63),
462
& rho, delrho, Amat, Cmat, nq, ipol,
463
& Ex, qwght, ldew, func, is12x)
465
call xc_cams12x_d2(tol_rho, xfac(63), lxfac(63), nlxfac(63),
466
& rho, delrho, Amat, Amat2, Cmat, Cmat2, nq, ipol,
467
& Ex, qwght, ldew, func, is12x)
411
471
if (abs(xfac(8)).gt.eps)then
412
472
if (.not. do_2nd) then
413
473
call xc_gill96(tol_rho, xfac(8), lxfac(8), nlxfac(8),
615
675
if (.not. do_2nd) then
616
676
call xc_xm05(tol_rho, xfac(29), lxfac(29), nlxfac(29),
617
677
& rho, delrho, Amat, Cmat, nq, ipol,
618
& Ex, qwght,ldew, func,tau,Mmat,2)
678
& Ex, qwght,ldew, func,ttau,Mmat,2)
620
680
call xc_xm05_d2()
684
c dlDF meta GGA Exchange
686
if (abs(xfac(32)).gt.eps)then
687
if (.not. do_2nd) then
688
call xc_xdldf(tol_rho, xfac(32), lxfac(32), nlxfac(32),
689
& rho, delrho, Amat, Cmat, nq, ipol,
690
& Ex, qwght,ldew, func,ttau,Mmat)
624
696
c VSXC meta GGA Exchange
626
698
if (abs(xfac(33)).gt.eps)then
627
699
if (.not. do_2nd) then
628
700
call xc_xvs98(tol_rho, xfac(33), lxfac(33), nlxfac(33),
629
701
& rho, delrho, Amat, Cmat, nq, ipol,
630
& Ex, qwght,ldew, func,tau,Mmat,1)
702
& Ex, qwght,ldew, func,ttau,Mmat,1)
632
704
call xc_xvs98_d2()
675
747
if (.not. do_2nd) then
676
748
call xc_xm06(tol_rho, xfac(37), lxfac(37), nlxfac(37),
677
749
& rho, delrho, Amat, Cmat, nq, ipol,
678
& Ex, qwght,ldew, func,tau,Mmat,4)
750
& Ex, qwght,ldew, func,ttau,Mmat,4)
680
752
call xc_xm06_d2()
756
c M08-HX meta GGA Exchange
758
if (abs(xfac(48)).gt.eps)then
759
if (.not. do_2nd) then
760
call xc_xm11(tol_rho, xfac(48), lxfac(48), nlxfac(48),
761
& rho, delrho, Amat, Cmat, nq, ipol,
762
& Ex, qwght,ldew, func,ttau,Mmat,1)
768
c M08-SO meta GGA Exchange
770
if (abs(xfac(49)).gt.eps)then
771
if (.not. do_2nd) then
772
call xc_xm11(tol_rho, xfac(49), lxfac(49), nlxfac(49),
773
& rho, delrho, Amat, Cmat, nq, ipol,
774
& Ex, qwght,ldew, func,ttau,Mmat,2)
780
c M11 meta GGA Exchange
782
if (abs(xfac(50)).gt.eps)then
783
if (.not. do_2nd) then
784
call xc_xm11(tol_rho, xfac(50), lxfac(50), nlxfac(50),
785
& rho, delrho, Amat, Cmat, nq, ipol,
786
& Ex, qwght,ldew, func,ttau,Mmat,3)
792
c M11-L meta GGA Exchange
794
if (abs(xfac(51)).gt.eps)then
795
if (.not. do_2nd) then
796
call xc_xm11(tol_rho, xfac(51), lxfac(51), nlxfac(51),
797
& rho, delrho, Amat, Cmat, nq, ipol,
798
& Ex, qwght,ldew, func,ttau,Mmat,4)
806
if (abs(xfac(52)).gt.eps)then
807
if (.not. do_2nd) then
808
call xc_xsogga(tol_rho, xfac(48), lxfac(48), nlxfac(48),
809
& rho, delrho, Amat, Cmat, nq, ipol,
810
& Ex, qwght,ldew, func,1)
816
c SOGGA11 GGA Exchange
818
if (abs(xfac(53)).gt.eps)then
819
if (.not. do_2nd) then
820
call xc_xsogga(tol_rho, xfac(49), lxfac(49), nlxfac(49),
821
& rho, delrho, Amat, Cmat, nq, ipol,
822
& Ex, qwght,ldew, func,2)
828
c SOGGA11-X GGA Exchange
830
if (abs(xfac(54)).gt.eps)then
831
if (.not. do_2nd) then
832
call xc_xsogga(tol_rho, xfac(50), lxfac(50), nlxfac(50),
833
& rho, delrho, Amat, Cmat, nq, ipol,
834
& Ex, qwght,ldew, func,3)
840
c cm08-hx is special in that the GGA part is
841
c defined to be dependent on
843
c the decision has been made to use the PW91-LDA as the
844
c LDA-correlation. at present, this LDA cannot be
847
if (abs(cfac(48)).gt.eps)then
848
if (.not. do_2nd) then
849
call xc_cm11(tol_rho, cfac(48), lcfac(48), nlcfac(48),
850
& rho, delrho, nq, ipol,
851
& Ec, qwght, ldew,func,ttau,Amat,Cmat,Mmat,1)
858
c cm08-so is special in that the GGA part is
859
c defined to be dependent on
861
c the decision has been made to use the PW91-LDA as the
862
c LDA-correlation. at present, this LDA cannot be
865
if (abs(cfac(49)).gt.eps)then
866
if (.not. do_2nd) then
867
call xc_cm11(tol_rho, cfac(49), lcfac(49), nlcfac(49),
868
& rho, delrho, nq, ipol,
869
& Ec, qwght, ldew,func,ttau,Amat,Cmat,Mmat,2)
876
c cm11 is special in that the GGA part is
877
c defined to be dependent on
879
c the decision has been made to use the PW91-LDA as the
880
c LDA-correlation. at present, this LDA cannot be
883
if (abs(cfac(50)).gt.eps)then
884
if (.not. do_2nd) then
885
call xc_cm11(tol_rho, cfac(50), lcfac(50), nlcfac(50),
886
& rho, delrho, nq, ipol,
887
& Ec, qwght, ldew,func,ttau,Amat,Cmat,Mmat,3)
894
c cm11-l is special in that the GGA part is
895
c defined to be dependent on
897
c the decision has been made to use the PW91-LDA as the
898
c LDA-correlation. at present, this LDA cannot be
901
if (abs(cfac(51)).gt.eps)then
902
if (.not. do_2nd) then
903
call xc_cm11(tol_rho, cfac(51), lcfac(51), nlcfac(51),
904
& rho, delrho, nq, ipol,
905
& Ec, qwght, ldew,func,ttau,Amat,Cmat,Mmat,4)
912
c csogga is special in that the GGA part is
913
c defined to be dependent on
915
c the decision has been made to use the PW91-LDA as the
916
c LDA-correlation. at present, this LDA cannot be
919
if (abs(cfac(52)).gt.eps)then
920
if (.not. do_2nd) then
921
call xc_cpbe96(tol_rho, cfac, lcfac, nlcfac, rho,
922
& delrho, Amat, Cmat, nq, ipol,
923
& Ec, qwght, ldew, func)
929
c csogga11 is special in that the GGA part is
930
c defined to be dependent on
932
c the decision has been made to use the PW91-LDA as the
933
c LDA-correlation. at present, this LDA cannot be
936
if (abs(cfac(53)).gt.eps)then
937
if (.not. do_2nd) then
938
call xc_csogga(tol_rho, cfac(49), lcfac(49), nlcfac(49),
939
& rho, delrho, nq, ipol,
940
& Ec, qwght, ldew,func,Amat,Cmat,1)
947
c csogga11-x is special in that the GGA part is
948
c defined to be dependent on
950
c the decision has been made to use the PW91-LDA as the
951
c LDA-correlation. at present, this LDA cannot be
954
if (abs(cfac(54)).gt.eps)then
955
if (.not. do_2nd) then
956
call xc_csogga(tol_rho, cfac(50), lcfac(50), nlcfac(50),
957
& rho, delrho, nq, ipol,
958
& Ec, qwght, ldew,func,Amat,Cmat,2)
684
965
c LC-BNL 2007 Exchange
686
967
if (abs(xfac(38)).gt.eps)then
687
968
if (.not. do_2nd) then
688
call xc_rodaes_erf(tol_rho, xfac(38), lxfac(38), nlxfac(38),
969
call xc_bnl(tol_rho, xfac(38), lxfac(38), nlxfac(38),
689
970
& rho, Amat, nq, ipol, Ex, qwght, ldew, func)
691
call xc_rodaes_erf_d2(tol_rho, xfac(38), lxfac(38), nlxfac(38),
972
call xc_bnl_d2(tol_rho, xfac(38), lxfac(38), nlxfac(38),
692
973
& rho, Amat, Amat2, nq, ipol, Ex, qwght, ldew, func)