diff options
Diffstat (limited to 'sci-libs/bigdft/files/bigdft-1.2.0-0001.patch')
| -rw-r--r-- | sci-libs/bigdft/files/bigdft-1.2.0-0001.patch | 151 |
1 files changed, 151 insertions, 0 deletions
diff --git a/sci-libs/bigdft/files/bigdft-1.2.0-0001.patch b/sci-libs/bigdft/files/bigdft-1.2.0-0001.patch new file mode 100644 index 0000000..3ef8bed --- /dev/null +++ b/sci-libs/bigdft/files/bigdft-1.2.0-0001.patch @@ -0,0 +1,151 @@ +diff -urN bigdft-1.2.0.old/src/init/ionicpot.f90 bigdft-1.2.0.new/src/init/ionicpot.f90 +--- bigdft-1.2.0.old/src/init/ionicpot.f90 2009-03-08 07:28:32.000000000 +0100 ++++ bigdft-1.2.0.new/src/init/ionicpot.f90 2009-03-08 07:29:03.000000000 +0100 +@@ -8,7 +8,7 @@ + integer, intent(in) :: iproc,nproc,n1,n2,n3,n1i,n2i,n3i,i3s,n3pi + real(gp), intent(in) :: hxh,hyh,hzh + real(gp), dimension(3,at%nat), intent(in) :: rxyz +- real(dp), dimension(*), intent(in) :: pkernel ++ real(gp), dimension(*), intent(in) :: pkernel + real(gp), intent(out) :: eion,psoffset + real(gp), dimension(3,at%nat), intent(out) :: fion + real(dp), dimension(*), intent(out) :: pot_ion +@@ -757,7 +757,7 @@ + !local variables + integer :: iat,ityp + real(wp) :: pi,charge +- real(gp) :: r,sq2rl,rx,ry,rz ++ real(gp) :: r,sq2rl,rx,ry,rz,arg,derf_arg + + + pi=4.0_wp*atan(1.0_wp) +@@ -779,7 +779,9 @@ + if (r == 0.0_gp) then + potxyz = potxyz - charge*2.0_wp/(sqrt(pi)*real(sq2rl,wp)) + else +- potxyz = potxyz - charge*real(erf(r/sq2rl)/r,wp) ++ arg=r/sq2rl ++ call derf(derf_arg,arg) ++ potxyz = potxyz - charge*real(derf_arg/r,wp) + end if + + end do +@@ -799,3 +801,118 @@ + nr=15 + end if + end subroutine ext_buffers ++ ++subroutine derf(derf_yy,yy) ++ ++ use module_base ++ implicit none ++ real(gp),intent(in) :: yy ++ real(gp),intent(out) :: derf_yy ++ integer :: done,ii,isw ++ real(gp), parameter :: & ++ ! coefficients for 0.0 <= yy < .477 ++ & pp(5)=(/ 113.8641541510502e0_gp, 377.4852376853020e0_gp, & ++ & 3209.377589138469e0_gp, .1857777061846032e0_gp, & ++ & 3.161123743870566e0_gp /) ++ real(gp), parameter :: & ++ & qq(4)=(/ 244.0246379344442e0_gp, 1282.616526077372e0_gp, & ++ & 2844.236833439171e0_gp, 23.60129095234412e0_gp/) ++ ! coefficients for .477 <= yy <= 4.0 ++ real(gp), parameter :: & ++ & p1(9)=(/ 8.883149794388376e0_gp, 66.11919063714163e0_gp, & ++ & 298.6351381974001e0_gp, 881.9522212417691e0_gp, & ++ & 1712.047612634071e0_gp, 2051.078377826071e0_gp, & ++ & 1230.339354797997e0_gp, 2.153115354744038e-8_gp, & ++ & .5641884969886701e0_gp /) ++ real(gp), parameter :: & ++ & q1(8)=(/ 117.6939508913125e0_gp, 537.1811018620099e0_gp, & ++ & 1621.389574566690e0_gp, 3290.799235733460e0_gp, & ++ & 4362.619090143247e0_gp, 3439.367674143722e0_gp, & ++ & 1230.339354803749e0_gp, 15.74492611070983e0_gp/) ++ ! coefficients for 4.0 < y, ++ real(gp), parameter :: & ++ & p2(6)=(/ -3.603448999498044e-01_gp, -1.257817261112292e-01_gp, & ++ & -1.608378514874228e-02_gp, -6.587491615298378e-04_gp, & ++ & -1.631538713730210e-02_gp, -3.053266349612323e-01_gp/) ++ real(gp), parameter :: & ++ & q2(5)=(/ 1.872952849923460e0_gp , 5.279051029514284e-01_gp, & ++ & 6.051834131244132e-02_gp , 2.335204976268692e-03_gp, & ++ & 2.568520192289822e0_gp /) ++ real(gp), parameter :: & ++ & sqrpi=.5641895835477563e0_gp, xbig=13.3e0_gp, xlarge=6.375e0_gp, xmin=1.0e-10_gp ++ real(gp) :: res,xden,xi,xnum,xsq,xx ++ ++ xx = yy ++ isw = 1 ++!Here change the sign of xx, and keep track of it thanks to isw ++ if (xx<0.0e0_gp) then ++ isw = -1 ++ xx = -xx ++ end if ++ ++ done=0 ++ ++!Residual value, if yy < -6.375e0_gp ++ res=-1.0e0_gp ++ ++!abs(yy) < .477, evaluate approximation for erfc ++ if (xx<0.477e0_gp) then ++! xmin is a very small number ++ if (xx<xmin) then ++ res = xx*pp(3)/qq(3) ++ else ++ xsq = xx*xx ++ xnum = pp(4)*xsq+pp(5) ++ xden = xsq+qq(4) ++ do ii = 1,3 ++ xnum = xnum*xsq+pp(ii) ++ xden = xden*xsq+qq(ii) ++ end do ++ res = xx*xnum/xden ++ end if ++ if (isw==-1) res = -res ++ done=1 ++ end if ++ ++!.477 < abs(yy) < 4.0 , evaluate approximation for erfc ++ if (xx<=4.0e0_gp .and. done==0 ) then ++ xsq = xx*xx ++ xnum = p1(8)*xx+p1(9) ++ xden = xx+q1(8) ++ do ii=1,7 ++ xnum = xnum*xx+p1(ii) ++ xden = xden*xx+q1(ii) ++ end do ++ res = xnum/xden ++ res = res* exp(-xsq) ++ if (isw.eq.-1) res = res-1.0e0_gp ++ done=1 ++ end if ++ ++!y > 13.3e0_gp ++ if (isw > 0 .and. xx > xbig .and. done==0 ) then ++ res = 1.0e0_gp ++ done=1 ++ end if ++ ++!4.0 < yy < 13.3e0_gp .or. -6.375e0_gp < yy < -4.0 ++!evaluate minimax approximation for erfc ++ if ( ( isw > 0 .or. xx < xlarge ) .and. done==0 ) then ++ xsq = xx*xx ++ xi = 1.0e0_gp/xsq ++ xnum= p2(5)*xi+p2(6) ++ xden = xi+q2(5) ++ do ii = 1,4 ++ xnum = xnum*xi+p2(ii) ++ xden = xden*xi+q2(ii) ++ end do ++ res = (sqrpi+xi*xnum/xden)/xx ++ res = res* exp(-xsq) ++ if (isw.eq.-1) res = res-1.0e0_gp ++ end if ++ ++!All cases have been investigated ++ derf_yy = res ++ ++end subroutine derf ++ |