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Previous fix would not work with degenerate eigenvalues

This commit is contained in:
Paolo Giannozzi 2020-04-26 14:48:59 +00:00
parent 676a7274c9
commit d149cd0549
1 changed files with 6 additions and 6 deletions
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12
LR_Modules/dfpt_tetra_mod.f90
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@ -300,7 +300,7 @@ SUBROUTINE dfpt_tetra_calc_delta(tfst,tlst,et_col,delta)
!
DO ii = 1, 4
DO i = 1, 4
IF ( i == ii ) THEN
IF ( ABS(e(ii)-e(i)) < 1.d-12 ) THEN
a(ii,i) = 0.0_dp
ELSE
a(ii,i) = ( 0.0_dp - e(i) ) / (e(ii) - e(i))
@ -446,7 +446,7 @@ SUBROUTINE dfpt_tetra_calc_beta1(iq,tfst,tlst,et_col,beta)
!
DO ii = 1, 4
DO i = 1, 4
IF ( i == ii ) THEN
IF ( ABS(e(ii)-e(i)) < 1.d-12 ) THEN
a(ii,i) = 0.0_dp
ELSE
a(ii,i) = ( 0.0_dp - e(i) ) / (e(ii) - e(i))
@ -765,7 +765,7 @@ SUBROUTINE dfpt_tetra_calc_beta2(iq,tfst,tlst,et_col,beta)
!
DO ii = 1, 4
DO i = 1, 4
IF ( i == ii ) THEN
IF ( ABS(e(ii)-e(i)) < 1.d-12 ) THEN
a(ii,i) = 0.0_dp
ELSE
a(ii,i) = ( 0.0_dp - e(i) ) / (e(ii) - e(i))
@ -1021,7 +1021,7 @@ SUBROUTINE dfpt_tetra_calc_beta3(iq,tfst,tlst,et_col,beta)
!
DO ii = 1, 4
DO i = 1, 4
IF ( i == ii ) THEN
IF ( ABS(e(ii)-e(i)) < 1.d-12 ) THEN
a(ii,i) = 0.0_dp
ELSE
a(ii,i) = ( 0.0_dp - e(i) ) / (e(ii) - e(i))
@ -1240,7 +1240,7 @@ SUBROUTINE dfpt_tetra2_theta(ei0,ej0,w0)
!
DO ii = 1, 4
DO i = 1, 4
IF ( i == ii ) THEN
IF ( ABS(e(ii)-e(i)) < 1.d-12 ) THEN
a(ii,i) = 0.0_dp
ELSE
a(ii,i) = ( 0.0_dp - e(i) ) / (e(ii) - e(i))
@ -1324,7 +1324,7 @@ SUBROUTINE dfpt_tetra2_lindhard(ei0,ej0,w0)
!
DO ii = 1, 4
DO i = 1, 4
IF ( i == ii ) THEN
IF ( ABS(e(ii)-e(i)) < 1.d-12 ) THEN
a(ii,i) = 0.0_dp
ELSE
a(ii,i) = ( 0.0_dp - e(i) ) / (e(ii) - e(i))