debug TDAppBSEDynamicGW

input/methods.default

@@ -1,22 +0,0 @@
-# RHF UHF GHF ROHF 
-  F   F   F   F   
-# MP2 MP3 
-  F   F   
-# CCD pCCD DCD CCSD CCSD(T) 
-  F   F    F   F    F
-# drCCD rCCD crCCD lCCD
-  F     F    F     F
-# CIS CIS(D) CID CISD FCI
-  F   F      F   F    F
-# phRPA phRPAx crRPA ppRPA 
-  F     F      F     F 
-# G0F2 evGF2 qsGF2 ufGF2 G0F3 evGF3
-  F    F     F     F    F    F
-# G0W0 evGW qsGW SRG-qsGW ufG0W0 ufGW
-  F    F    F    F        F      F
-# G0T0pp evGTpp qsGTpp ufG0T0pp
-  F      F      F      F
-# G0T0eh evGTeh qsGTeh
-  F      F      F
-# Rtest Utest Gtest
-  F     F     F

input/options.default

@@ -1,18 +0,0 @@
-# HF: maxSCF thresh  DIIS guess mix shift stab search
-      256    0.00001 5    1     0.0 0.0   F    F
-# MP: reg
-      F
-# CC: maxSCF thresh   DIIS
-      64     0.00001  5
-# spin: TDA singlet triplet
-        F   T       T
-# GF: maxSCF thresh  DIIS lin eta renorm reg
-      256    0.00001 5    F   0.0 0      F
-# GW: maxSCF thresh  DIIS lin eta TDA_W reg
-      256    0.00001 5    F   0.0 F     F 
-# GT: maxSCF thresh  DIIS lin eta TDA_T reg
-      256    0.00001 5    F   0.0 F     F  
-# ACFDT: AC Kx  XBS
-         F  F   T
-# BSE: phBSE phBSE2 ppBSE dBSE dTDA
-       F     F      F     F    T     

src/GW/GW_ppBSE.f90

@@ -131,9 +131,9 @@ subroutine GW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,
     if(dBSE) &
         call GW_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,eW,eGW,ERI,dipole_int,OmRPA,rho_RPA, &
                                            Om1,X1,Y1,Om2,X2,Y2,KB_sta,KC_sta,KD_sta)
-
+    write(*,*) "Deallocate not done"
     deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp,KB_sta,KC_sta,KD_sta)
-
+    write(*,*) "Deallocate done"
   end if
 
 !-------------------

src/GW/GW_ppBSE_dynamic_kernel_B.f90

@@ -75,9 +75,8 @@ subroutine GW_ppBSE_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambd
 
               KB_dyn(ab,ij) = KB_dyn(ab,ij) + num*dem/(dem**2 + eta**2)
 
-              KB_dyn(ab,ij) = 2d0*KB_dyn(ab,ij)/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(i,j)))
-
             end do
+            KB_dyn(ab,ij) = 2d0*KB_dyn(ab,ij)/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(i,j)))
 
           end do
         end do
@@ -121,10 +120,8 @@ subroutine GW_ppBSE_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambd
 
               KB_dyn(ab,ij) = KB_dyn(ab,ij) - num*dem/(dem**2 + eta**2)
 
-              KB_dyn(ab,ij) = 2d0*KB_dyn(ab,ij)
-
             end do
-
+            KB_dyn(ab,ij) = 2d0*KB_dyn(ab,ij)
           end do
         end do
 

src/GW/GW_ppBSE_dynamic_kernel_C.f90

@@ -55,7 +55,6 @@ subroutine GW_ppBSE_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,lambda,eG
             cd = cd + 1
   
             do m=1,nS
-
               dem = OmBSE - eGW(c) - Om(m) - eGW(b)
               num = rho(a,c,m)*rho(b,d,m)
 
@@ -80,11 +79,9 @@ subroutine GW_ppBSE_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,lambda,eG
               KC_dyn(ab,cd) = KC_dyn(ab,cd) + num*dem/(dem**2 + eta**2)
               ZC_dyn(ab,cd) = ZC_dyn(ab,cd) - num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
 
-              KC_dyn(ab,cd) = 2d0*KC_dyn(ab,cd)/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(c,d)))
+           end do
-              ZC_dyn(ab,cd) = 2d0*ZC_dyn(ab,cd)/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(c,d)))
+           KC_dyn(ab,cd) = 2d0*KC_dyn(ab,cd)/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(c,d)))
-
+           ZC_dyn(ab,cd) = 2d0*ZC_dyn(ab,cd)/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(c,d)))
-            end do
-
           end do
         end do
 
@@ -131,11 +128,10 @@ subroutine GW_ppBSE_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,lambda,eG
               KC_dyn(ab,cd) = KC_dyn(ab,cd) - num*dem/(dem**2 + eta**2)
               ZC_dyn(ab,cd) = ZC_dyn(ab,cd) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
 
-              KC_dyn(ab,cd) = 2d0*KC_dyn(ab,cd)
-              ZC_dyn(ab,cd) = 2d0*ZC_dyn(ab,cd)
-
             end do
-
+            
+            KC_dyn(ab,cd) = 2d0*KC_dyn(ab,cd)
+            ZC_dyn(ab,cd) = 2d0*ZC_dyn(ab,cd)
           end do
         end do
 

src/GW/GW_ppBSE_dynamic_kernel_D.f90

@@ -80,11 +80,9 @@ subroutine GW_ppBSE_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,lambda,eG
               KD_dyn(ij,kl) = KD_dyn(ij,kl) + num*dem/(dem**2 + eta**2)
               ZD_dyn(ij,kl) = ZD_dyn(ij,kl) - num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
 
-              KD_dyn(ij,kl) = 2d0*KD_dyn(ij,kl)/sqrt((1d0 + Kronecker_delta(i,j))*(1d0 + Kronecker_delta(k,l)))
-              ZD_dyn(ij,kl) = 2d0*ZD_dyn(ij,kl)/sqrt((1d0 + Kronecker_delta(i,j))*(1d0 + Kronecker_delta(k,l)))
-
             end do
-
+            KD_dyn(ij,kl) = 2d0*KD_dyn(ij,kl)/sqrt((1d0 + Kronecker_delta(i,j))*(1d0 + Kronecker_delta(k,l)))
+            ZD_dyn(ij,kl) = 2d0*ZD_dyn(ij,kl)/sqrt((1d0 + Kronecker_delta(i,j))*(1d0 + Kronecker_delta(k,l)))
           end do
         end do
 
@@ -131,11 +129,9 @@ subroutine GW_ppBSE_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,lambda,eG
               KD_dyn(ij,kl) = KD_dyn(ij,kl) - num*dem/(dem**2 + eta**2)
               ZD_dyn(ij,kl) = ZD_dyn(ij,kl) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
 
-              KD_dyn(ij,kl) = 2d0*KD_dyn(ij,kl)
+            end do            
-              ZD_dyn(ij,kl) = 2d0*ZD_dyn(ij,kl)
+            KD_dyn(ij,kl) = 2d0*KD_dyn(ij,kl)
-
+            ZD_dyn(ij,kl) = 2d0*ZD_dyn(ij,kl)
-            end do
-
           end do
         end do
 

src/GW/GW_ppBSE_dynamic_perturbation.f90

@@ -56,10 +56,15 @@ subroutine GW_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO,
 
 ! Memory allocation
 
-  allocate(Om1Dyn(maxVV),Om2Dyn(maxOO),Z1Dyn(maxVV),Z2Dyn(maxOO), & 
+  allocate(Om1Dyn(nOO),Om2Dyn(nOO),Z1Dyn(nOO),Z2Dyn(nOO), & 
            KB_dyn(nVV,nOO),KC_dyn(nVV,nVV),KD_dyn(nOO,nOO),   & 
            ZC_dyn(nVV,nVV),ZD_dyn(nOO,nOO))
 
+  Om1Dyn(:) = 0d0
+  Om2Dyn(:) = 0d0
+  Z1Dyn(:) = 0d0
+  Z2Dyn(:) = 0d0
+  
   if(dTDA) then 
     write(*,*)
     write(*,*) '*** dynamical TDA activated ***'
@@ -77,8 +82,8 @@ subroutine GW_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO,
 !   if(.not.dTDA) call GW_ppBSE_dynamic_kernel_B(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,eGW,OmRPA,rho_RPA,OmBSE(ab),KB_dyn)
     call GW_ppBSE_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,1d0,eGW,OmRPA,rho_RPA,Om1(ab),KC_dyn,ZC_dyn)
 
-    Z1Dyn(ab)  = dot_product(X1(:,ab),matmul(ZC_dyn,X1(:,ab)))
+    Z1Dyn(ab)  = dot_product(X1(ab,:),matmul(ZC_dyn,X1(ab,:)))
-    Om1Dyn(ab) = dot_product(X1(:,ab),matmul(KC_dyn - KC_sta,X1(:,ab)))
+    Om1Dyn(ab) = dot_product(X1(ab,:),matmul(KC_dyn - KC_sta,X1(ab,:)))
 
     Z1Dyn(ab)  = 1d0/(1d0 - Z1Dyn(ab))
     Om1Dyn(ab) = Z1Dyn(ab)*Om1Dyn(ab)
@@ -101,8 +106,8 @@ subroutine GW_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO,
 !   if(.not.dTDA) call GW_ppBSE_dynamic_kernel_B(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,eGW,OmRPA,rho_RPA,OmBSE(ab),KB_dyn)
     call GW_ppBSE_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,1d0,eGW,OmRPA,rho_RPA,Om2(ij),KD_dyn,ZD_dyn)
 
-    Z2Dyn(ij)  = dot_product(Y2(:,ij),matmul(ZD_dyn,Y2(:,ij)))
+    Z2Dyn(ij)  = dot_product(Y2(ij,:),matmul(ZD_dyn,Y2(ij,:)))
-    Om2Dyn(ij) = dot_product(Y2(:,ij),matmul(KD_dyn - KD_sta,Y2(:,ij)))
+    Om2Dyn(ij) = dot_product(Y2(ij,:),matmul(KD_dyn - KD_sta,Y2(ij,:)))
 
     Z2Dyn(ij)  = 1d0/(1d0 - Z2Dyn(ij))
     Om2Dyn(ij) = Z2Dyn(ij)*Om2Dyn(ij)
@@ -112,6 +117,6 @@ subroutine GW_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO,
 
   end do
   write(*,*) '---------------------------------------------------------------------------------------------------'
-  write(*,*) 
+  write(*,*)
 
 end subroutine 

src/make_ninja.py

@@ -78,8 +78,8 @@ FIX_ORDER_OF_LIBS=-Wl,--start-group
 
 
 if sys.platform in ["linux", "linux2"]:
-#   compiler = compile_gfortran_linux
+    compiler = compile_gfortran_linux
-    compiler = compile_ifort_linux
+#   compiler = compile_ifort_linux
 elif sys.platform == "darwin":
   compiler = compile_gfortran_mac
 else: