debugging sf

examples/molecule.He

@@ -1,4 +1,4 @@
 # nAt nEla nElb nCore nRyd
-  1   1     1   0     0
+  1   2     0   0     0
 # Znuc   x            y           z
   He      0.0          0.0         0.0

input/methods

@@ -9,11 +9,11 @@
 # CIS* CID CISD
   F   F   F    
 # RPA* RPAx* ppRPA 
-  F   F    F    
+  F   T    F    
 # G0F2 evGF2 G0F3 evGF3
   F    F     F    F
 # G0W0* evGW* qsGW 
-  T    F    F
+  F    F    F
 # G0T0 evGT qsGT 
   F    F    F
 # MCMP2

input/options

@@ -1,11 +1,11 @@
 # HF: maxSCF thresh   DIIS n_diis guess_type ortho_type
-       64    0.00001  T     5      1          1
+       64    0.0000001  T     5      1          1
 # MP: 
       
 # CC: maxSCF thresh   DIIS n_diis
       64     0.0000001  T    5
 # spin: singlet triplet spin_conserved spin_flip TDA
-        T       T       T              F          F
+        T       T       T              T          T
 # GF: maxSCF thresh  DIIS n_diis lin eta renorm 
       256    0.00001 T    5      T   0.0  3      
 # GW/GT: maxSCF thresh  DIIS n_diis lin eta        COHSEX SOSEX TDA_W G0W GW0 

src/ADC/Makefile

@@ -1,2 +1,2 @@
 TARGET=ADC.a
-include ../Makefile.include
+include /Users/loos/Dropbox/quack/src/Makefile.include

src/AOtoMO/Makefile

@@ -1,2 +1,2 @@
 TARGET=AOtoMO.a
-include ../Makefile.include
+include /Users/loos/Dropbox/quack/src/Makefile.include

src/BasCor/Makefile

@@ -1,2 +1,2 @@
 TARGET=BasCor.a
-include ../Makefile.include
+include /Users/loos/Dropbox/quack/src/Makefile.include

src/CC/Makefile

@@ -1,2 +1,2 @@
 TARGET=CC.a
-include ../Makefile.include
+include /Users/loos/Dropbox/quack/src/Makefile.include

src/CI/Makefile

@@ -1,2 +1,2 @@
 TARGET=CI.a
-include ../Makefile.include
+include /Users/loos/Dropbox/quack/src/Makefile.include

src/HF/Makefile

@@ -1,2 +1,2 @@
 TARGET=HF.a
-include ../Makefile.include
+include /Users/loos/Dropbox/quack/src/Makefile.include

src/MBPT/Makefile

@@ -1,2 +1,2 @@
 TARGET=MBPT.a
-include ../Makefile.include
+include /Users/loos/Dropbox/quack/src/Makefile.include

src/MC/Makefile

@@ -1,2 +1,2 @@
 TARGET=MC.a
-include ../Makefile.include
+include /Users/loos/Dropbox/quack/src/Makefile.include

src/MP/Makefile

@@ -1,2 +1,2 @@
 TARGET=MP.a
-include ../Makefile.include
+include /Users/loos/Dropbox/quack/src/Makefile.include

src/Makefile

@@ -1,3 +1,7 @@
+QUACK_ROOT=$(shell dirname $(realpath $(firstword $(MAKEFILE_LIST))/..))
+export QUACK_ROOT
+
+SDIR=$(QUACK_ROOT)/src
 ALL_DIRS=$(filter-out modules,$(patsubst %/,%,$(wildcard */)))
 
 # Rules for Modules
@@ -9,17 +13,16 @@ MOD_DIRS=numgrid
 # Rules for Libraries
 #####################
 
-LDIR =../lib
+LDIR =$(QUACK_ROOT)/lib
 LIB_DIRS=$(filter-out $(MAIN_DIRS), $(ALL_DIRS))
-MAKEFILES=$(patsubst %,%/Makefile, $(ALL_DIRS))
 
 FORCE:
 
-%/Makefile:
+$(SDIR)/%/Makefile: FORCE
-	@(echo TARGET=$*.a > $*/Makefile && echo include ../Makefile.include >> $@)
+	@(echo TARGET=$*.a > $*/Makefile && echo include $$QUACK_ROOT/src/Makefile.include >> $@)
 
-$(LDIR)/%.a: FORCE %/Makefile $(MOD_DIRS)
+$(LDIR)/%.a: FORCE $(SDIR)/%/Makefile $(MOD_DIRS)
-	$(MAKE) -C $* lib
+	$(MAKE) -C $(SDIR)/$* lib
 
 
 
@@ -28,11 +31,11 @@ $(LDIR)/%.a: FORCE %/Makefile $(MOD_DIRS)
 
 MAIN_DIRS=QuAcK eDFT
 
-BDIR=../bin
+BDIR=$(QUACK_ROOT)/bin
 ALL_EXEC=$(patsubst %, $(BDIR)/%, $(MAIN_DIRS) )
 
-$(BDIR)/%: $(patsubst %,$(LDIR)/%.a,$(LIB_DIRS)) %/Makefile
+$(BDIR)/%: $(patsubst %,$(LDIR)/%.a,$(LIB_DIRS)) $(SDIR)/%/Makefile
-	$(MAKE) -C $* ../$@
+	$(MAKE) -C $* $@
 
 
 
@@ -40,10 +43,13 @@ $(BDIR)/%: $(patsubst %,$(LDIR)/%.a,$(LIB_DIRS)) %/Makefile
 # Rules for both
 ################
 
-default: $(ALL_EXEC) 
+default: $(ALL_EXEC) $(wildcard $(SDIR)/*/Makefile) 
+
+debug: 
+	DEBUG=1 $(MAKE) default
 
 .DEFAULT_GOAL := default
-.PHONY: default
+.PHONY: default debug
 .PRECIOUS: $(LDIR)/%.a %/Makefile 
 
 clean: 

src/Makefile.common

@@ -1,9 +1,10 @@
-IDIR =../../include
+IDIR =$(QUACK_ROOT)/include
-MODDIR=../modules
+MODDIR=$(QUACK_ROOT)/src/modules
 
 FC = gfortran -I$(IDIR) -J$(MODDIR) -I$(MODDIR)
 #FC = ifort -I$(IDIR)  -module $(MODDIR)
 AR = libtool
+
 ifeq ($(DEBUG),1)
 FFLAGS = -Wall -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant
 else

src/Makefile.include

@@ -1,8 +1,8 @@
-BDIR =../../bin
+BDIR =$(QUACK_ROOT)/bin
-LDIR =../../lib
+LDIR =$(QUACK_ROOT)/lib
 ODIR = obj
 SDIR =.
-include ../Makefile.common
+include $(QUACK_ROOT)/src/Makefile.common
 
 LIBS = $(filter-out $(LDIR)/$(TARGET), $(wildcard $(LDIR)/*.a))
 LIBS += -lblas -llapack -lc++
@@ -25,7 +25,7 @@ $(LDIR)/$(TARGET): $(patsubst %,$(LDIR)/%,$(DEPEND)) $(OBJ)
 	$(AR) -static -o $@ $^ 
 
 debug: 
-	DEBUG=1 make $(LDIR)/$(TARGET)
+	DEBUG=1 $(MAKE) $(LDIR)/$(TARGET)
 
 clean:
 	rm -f $(ODIR)/*.o $(LDIR)/$(TARGET)
@@ -34,7 +34,7 @@ $(BDIR)/%: $(OBJ) FORCE
 	$(FC) -o $@ $(FFLAGS) $(LIBS) $(OBJ)
 
 default:
-	$(MAKE) -C ..
+	$(MAKE) -C $(QUACK_ROOT)/src
 
 lib: $(LDIR)/$(TARGET)
 

src/QuAcK/Makefile

@@ -1,2 +1,2 @@
 TARGET=QuAcK.a
-include ../Makefile.include
+include /Users/loos/Dropbox/quack/src/Makefile.include

src/RPA/Makefile

@@ -1,2 +1,2 @@
 TARGET=RPA.a
-include ../Makefile.include
+include /Users/loos/Dropbox/quack/src/Makefile.include

src/RPA/RPAx.f90

@@ -46,6 +46,14 @@ subroutine RPAx(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,nR
   write(*,*)'***********************************************************'
   write(*,*)
 
+! TDA 
+
+  if(TDA) then
+    write(*,*) 'Tamm-Dancoff approximation activated!'
+    write(*,*) ' => RPAx + TDA = CIS '
+    write(*,*)
+  end if
+
 ! Initialization
 
   EcRPAx(:) = 0d0

src/RPA/URPAx.f90

@@ -57,6 +57,14 @@ subroutine URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,n
   write(*,*)'*********************************************************************'
   write(*,*)
 
+! TDA 
+
+  if(TDA) then
+    write(*,*) 'Tamm-Dancoff approximation activated!'
+    write(*,*) ' => RPAx + TDA = CIS '
+    write(*,*)
+  end if
+
 ! Initialization
 
   EcRPAx(:) = 0d0
@@ -103,7 +111,8 @@ subroutine URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,n
     call unrestricted_linear_response(ispin,.false.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sf,nS_sf,1d0,e, &
                                       ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,Omega_sf,rho_sf,EcRPAx(ispin),Omega_sf,XpY_sf,XmY_sf)
     call print_excitation('URPAx  ',6,nS_sf,Omega_sf)
-!   call print_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
+    call print_unrestricted_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf,dipole_int_aa,dipole_int_bb, &
+                                               Omega_sf,XpY_sf,XmY_sf)
 
     deallocate(Omega_sf,XpY_sf,XmY_sf)
 

src/RPA/UdRPA.f90

@@ -57,6 +57,13 @@ subroutine UdRPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,n
   write(*,*)'**************************************************************'
   write(*,*)
 
+! TDA 
+
+  if(TDA) then
+    write(*,*) 'Tamm-Dancoff approximation activated!'
+    write(*,*)
+  end if
+
 ! Initialization
 
   EcRPA(:) = 0d0

src/RPA/dRPA.f90

@@ -45,6 +45,13 @@ subroutine dRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,nR
   write(*,*)'***********************************************'
   write(*,*)
 
+! TDA 
+
+  if(TDA) then
+    write(*,*) 'Tamm-Dancoff approximation activated!'
+    write(*,*)
+  end if
+
 ! Initialization
 
   EcRPA(:) = 0d0

src/RPA/print_transition_vectors.f90

@@ -36,10 +36,13 @@ subroutine print_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,nS,dipole_int,
 
   allocate(X(nS),Y(nS),f(nS,ncart),os(nS))
 
-! Compute dipole moments and oscillator strengths
+! Initialization
-
    
   f(:,:) = 0d0
+  os(:)  = 0d0
+
+! Compute dipole moments and oscillator strengths
+
   if(spin_allowed) then
 
     do ia=1,nS

src/RPA/print_unrestricted_transition_vectors.f90

@@ -42,10 +42,14 @@ subroutine print_unrestricted_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,n
 
   allocate(X(nSt),Y(nSt),f(nSt,ncart),os(nSt))
 
-! Compute dipole moments and oscillator strengths
+! Initialization
-
    
   f(:,:) = 0d0
+  os(:)  = 0d0
+
+! Compute dipole moments and oscillator strengths
+
+
   if(spin_allowed) then
 
     do ia=1,nSt

src/eDFT/Makefile

@@ -1,2 +1,2 @@
 TARGET=eDFT.a
-include ../Makefile.include
+include /Users/loos/Dropbox/quack/src/Makefile.include

src/utils/Makefile

@@ -1,2 +1,2 @@
 TARGET=utils.a
-include ../Makefile.include
+include /Users/loos/Dropbox/quack/src/Makefile.include