Merge pull request #1234 from chliu1990/fix_for_grid_ik

fix base value for even k recursion in grid_ik, reported in issue #1233
2026-07-27 21:55:30 -04:00 · 2026-01-26 20:29:22 -08:00 · 2026-01-26 20:29:22 -08:00 · 9616db159c
commit 9616db159c
parent c574f066f4 ebba1b429c
6 changed files with 4525 additions and 3958 deletions
--- a/.github/workflows/github_actions.yml
+++ b/.github/workflows/github_actions.yml
@ -520,6 +520,6 @@ jobs:
        run: |
          ./travis/run_qas.sh
      - name: Check if QA testing has failed
-        if: ${{ failure() }} &&  steps.qa_test.outcome == 'failure'
+        if: ${{ failure() &&  steps.qa_test.outcome == 'failure' }}
        run: |
          ./travis/check_qas.sh
--- a/QA/tests/bse_ethene/bse_ethene.out
+++ b/QA/tests/bse_ethene/bse_ethene.out
--- a/QA/tests/dft_he2p_wb97/dft_he2p_wb97.out
+++ b/QA/tests/dft_he2p_wb97/dft_he2p_wb97.out
--- a/QA/tests/dft_ncap/dft_ncap.out
+++ b/QA/tests/dft_ncap/dft_ncap.out
--- a/QA/tests/tddft_ac_co/tddft_ac_co.out
+++ b/QA/tests/tddft_ac_co/tddft_ac_co.out
--- a/src/nwdft/grid/grid_rtrunc.F
+++ b/src/nwdft/grid/grid_rtrunc.F
@ -246,8 +246,10 @@ c
      if (ilo .eq. 0) then
         dexpo=sqrt(alpha)*r
         if(dexpo.gt.40d0) then
+            valexp=0d0
            value=0d0
         else
+            valexp=exp(-alpha*r*r)
 #if defined(WIN32) ||defined(LINUX)
            value = 0.5d0*sqrt(4.0d0*atan(1.0d0)/alpha)*
     $           derfc(dexpo)
@ -256,13 +258,14 @@ c
     $           erfc(dexpo)
 #endif
         endif
-      endif
-      if(alpha*r*r.gt.500d0) then
-         valexp=0d0
-         value =0d0
      else
-         valexp=exp(-alpha*r*r)
-         value =valexp/(2.0d0*alpha)
+        if(alpha*r*r.gt.500d0) then
+           valexp=0d0
+           value =0d0
+        else
+           valexp=exp(-alpha*r*r)
+           value =valexp/(2.0d0*alpha)
+        endif
      endif
 c
      do i = ilo+2,k,2