changed cutoff in ufG0W0

2024-12-22 04:13:52 +01:00 · 2022-02-18 16:29:17 +01:00 · 2022-02-18 16:29:17 +01:00 · cb0054c441
commit cb0054c441
parent 4ab817e39d
4 changed files with 6 additions and 5 deletions
--- a/input/methods
+++ b/input/methods
@ -1,5 +1,5 @@
 # RHF UHF KS MOM 
-  F   T   F  F   
+  T   F   F  F   
 # MP2* MP3 MP2-F12
  F   F   F
 # CCD pCCD DCD CCSD CCSD(T) 
@ -13,9 +13,9 @@
 # G0F2* evGF2* qsGF2* G0F3 evGF3
  F     F      F      F    F
 # G0W0* evGW* qsGW* ufG0W0 ufGW
-  F     F     F     F      F
+  F     F     F     T      F
 # G0T0 evGT qsGT 
-   F    T    F
+   F    F    F
 # MCMP2
  F
 # * unrestricted version available
--- a/input/options
+++ b/input/options
@ -1,5 +1,5 @@
 # HF: maxSCF thresh   DIIS n_diis guess_type ortho_type mix_guess level_shift stability
-      256   0.0000001  T    5     2          1          T         0.0         F
+      256   0.0000001  T    5     2          1          F         0.0         F
 # MP: 
      
 # CC: maxSCF thresh   DIIS n_diis
--- a/mol/h2.xyz
+++ b/mol/h2.xyz
@ -1,4 +1,4 @@
 2

 H 0. 0. 0.
-H 0. 0. 0.65
+H 0. 0. 0.30
--- a/src/GW/ufG0W0.f90
+++ b/src/GW/ufG0W0.f90
@ -237,6 +237,7 @@ subroutine ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
              do c=nO+1,nBas-nR
         
                klc = klc + 1
+
 !               if(abs(cGW(1+klc,s)) > cutoff2)               &
                write(*,'(1X,A3,I3,A1,I3,A6,I3,A7,1X,F15.6,1X,F15.6)') &
                '  (',k,',',l,') -> (',c,')      ',cGW(1+klc,s),cGW(1+klc,s)**2