Merge updates

.gitignore

@@ -2,3 +2,4 @@
 */obj/*
 *mod.mod*
 irpf90.a
+*DS_Store*

Makefile

@@ -25,7 +25,7 @@ ${BIN_DIR}:
 directories: ${OBJ_DIR} ${LIB_DIR} ${BIN_DIR}
 
 ${LIB_DIR}/irpf90.a: directories
-	cd ${SRC_DIR} && irpf90 init && $(MAKE) irpf90.a && cp irpf90.a ../${LIB_DIR}
+	cd ${SRC_DIR} && irpf90 init && $(MAKE) && cp IRPF90_temp/irpf90.a ../${LIB_DIR}
 
 ${OBJ_DIR}/get_ntot.o: ${SRC_DIR}/get_ntot.c directories chkopts
 	${CC} ${SLEPC_INCLUDE} ${PETSC_CC_INCLUDES} -c -o  $@ $< ${SLEPC_EPS_LIB} 
@@ -45,12 +45,18 @@ ${OBJ_DIR}/get_s2_mov.o: ${SRC_DIR}/get_s2_mov.c directories chkopts
 ${OBJ_DIR}/get_dmat.o: ${SRC_DIR}/get_dmat.c directories chkopts
 	${CC} ${SLEPC_INCLUDE} ${PETSC_CC_INCLUDES} -c -o  $@ $< ${SLEPC_EPS_LIB} 
 
+${OBJ_DIR}/get_proj_9_3h.o: ${SRC_DIR}/get_proj_9_3h.c directories chkopts
+	${CC} ${SLEPC_INCLUDE} ${PETSC_CC_INCLUDES} -c -o  $@ $< ${SLEPC_EPS_LIB} 
+
+${OBJ_DIR}/get_proj_9_3h.o: ${SRC_DIR}/get_proj_9_3h.c directories chkopts
+	${CC} ${SLEPC_INCLUDE} ${PETSC_CC_INCLUDES} -c -o  $@ $< ${SLEPC_EPS_LIB} 
+
 ${OBJ_DIR}/get_val_iaa2.o: ${SRC_DIR}/get_val_iaa2.c directories chkopts
 	${CC} ${SLEPC_INCLUDE} ${PETSC_CC_INCLUDES} -c -o  $@ $< ${SLEPC_EPS_LIB} 
 
 ${OBJ_DIR}/ex1.o: ${SRC_DIR}/ex1.c
 	-${CC} ${SLEPC_INCLUDE} ${PETSC_CC_INCLUDES} -c -o $@ $< ${SLEPC_EPS_LIB}
 
-${BIN_DIR}/ex1: ${OBJ_DIR}/get_ntot.o ${OBJ_DIR}/read2.o ${OBJ_DIR}/get_s2_mov.o ${OBJ_DIR}/get_s2_cyclic.o ${OBJ_DIR}/get_s2.o ${OBJ_DIR}/get_dmat.o ${OBJ_DIR}/get_val_iaa2.o ${LIB_DIR}/irpf90.a ${OBJ_DIR}/ex1.o ${SRC_DIR}/read2.h ${SRC_DIR}/get_ntot.h ${SRC_DIR}/stimsyr.h chkopts
-	    -${CLINKER} ${SLEPC_INCLUDE} ${PETSC_CC_INCLUDES} -o ${BIN_DIR}/ex1 ${OBJ_DIR}/ex1.o ${OBJ_DIR}/read2.o ${OBJ_DIR}/get_ntot.o ${OBJ_DIR}/get_s2.o ${OBJ_DIR}/get_s2_mov.o ${OBJ_DIR}/get_s2_cyclic.o ${OBJ_DIR}/get_dmat.o ${OBJ_DIR}/get_val_iaa2.o ${LIB_DIR}/irpf90.a ${SLEPC_EPS_LIB}
+${BIN_DIR}/ex1: ${OBJ_DIR}/get_ntot.o ${OBJ_DIR}/read2.o ${OBJ_DIR}/get_s2_mov.o ${OBJ_DIR}/get_s2_cyclic.o ${OBJ_DIR}/get_s2.o ${OBJ_DIR}/get_dmat.o ${OBJ_DIR}/get_proj_9_3h.o ${OBJ_DIR}/get_val_iaa2.o ${LIB_DIR}/irpf90.a ${OBJ_DIR}/ex1.o ${SRC_DIR}/read2.h ${SRC_DIR}/get_ntot.h ${SRC_DIR}/stimsyr.h chkopts
+	    -${CLINKER} ${SLEPC_INCLUDE} ${PETSC_CC_INCLUDES} -o ${BIN_DIR}/ex1 ${OBJ_DIR}/ex1.o ${OBJ_DIR}/read2.o ${OBJ_DIR}/get_ntot.o ${OBJ_DIR}/get_s2.o ${OBJ_DIR}/get_s2_mov.o ${OBJ_DIR}/get_s2_cyclic.o ${OBJ_DIR}/get_dmat.o ${OBJ_DIR}/get_proj_9_3h.o ${OBJ_DIR}/get_val_iaa2.o ${LIB_DIR}/irpf90.a ${SLEPC_EPS_LIB}
 #    ${RM} ex1.o read2.o

README.md

@@ -7,6 +7,24 @@ Double Exchange Hamiltonian: Complete Version
 
 (under GNU GENERAL PUBLIC LICENSE v2)
 
+This program can perform Exact diagonalization calculations of various types of
+model Hamiltonians. It is especially optimized for the t-J (or Double Exchange)
+type model Hamiltonians. The core feature which the program is specialized for
+is the adressing of determinant in an efficient manner to quickly construct the
+Hamiltonian non-zero matrix-elements. Once the Hamiltonian is constructed in 
+its sparse format, it is stored in distributed memory for all linear algebra
+operations.
+
+The main work of diagonalizing the Hamiltonian is performed using PETSc and
+SLEPc helper functions. These functions return the eigenvectors which are 
+not stored to disk by default due to their large size. 
+
+This project also contains subroutines which analyze the wavefunction in 
+its distributed memory form and calculates the various observables. The
+output of the program are the energies and the various observables such as 
+the total Spin, various Spin-Spin correlation functions, and one-and two-body
+density matrices.
+
 _Dependencies_
 ---------------
 
@@ -33,8 +51,6 @@ export C_INCLUDE_PATH+=:$PETSC_DIR/include/:$SLEPC_DIR/include:$PETSC_DIR/arch-l
 make ex1
 ```
 
-[![asciicast](https://asciinema.org/a/Ng3tSNDoWBkV5C9ZYvbxCW43B.png)](https://asciinema.org/a/Ng3tSNDoWBkV5C9ZYvbxCW43B)
-
 
 _Using DEHam_
 ---------------
@@ -48,27 +64,27 @@ _Using DEHam_
 140   # The largest number of non-zero elements per row (Multiple of Ndet)
 1     # The total number of processors used in parallel (Multiple of Ndet)
 1     # The number of holes
-0     # The isz (ms-1/2) value
+0     # The Sz (nalpha-nbeta-1) (odd spins) value or (nalpha-nbeta) (even spins) 
 true     # Restrict the hole to the 1'st (i.e. half of natom) Family of states. *false* for no restrictions
 1,2,3,1,2,3,4,5,6,7	# The topology of the system is specified here
 2,3,4,8,7,6,5,6,7,8	# first and second line contain the two sites linked
-1,1,1,2,2,2,2,3,3,3	# third line contains the type of link (1 for t or J, 2 for K and 3 for none)
-.1430,-0.20,0.0000	# The three types of links this line gives J, K
-.1430,-0.20,0.0000	# 
--1.00,0.0,0.00		# This line gives t
-0.,0.,0.,0.,0.,0.,0.,0.,0. # Energy of each orbital + one extra term
+1,1,1,2,2,2,2,3,3,3	# third line contains the type of link (1 for t or J, 2 for K and 3 for J in the second family of states)
+.1430,-0.20,0.0000	# The three types of links this line gives J, K, J2 along x axis
+.1430,-0.20,0.0000	# The three types of links this line gives J, K, J2 along y axis
+-1.00,0.0,0.00		  # This line gives t
+0.,0.,0.,0.,0.,0.,0.,0.,0. # Energy of each orbital + *one extra term*
 2                   # The total number of roots
-1                   # I   The position of the first
-1                   # I   SBox
-1                   # I
-1                   # I
+1                   # I a1   The position of the first 
+1                   # I a2   SBox (starts from 0 )
+1                   # I b1
+1                   # I b2
 1                   # II  The positions of the second
-1                   # II  SBox
-1                   # II
+1                   # II  SBox (starts from 0)
+1                   # II 
 1                   # II
 1                   # III
 1                   # III The positions of the third
-1                   # III SBox
+1                   # III SBox (starts from 0)
 1                   # III
 1                   # positio of the hole
 0                   # fix the position of the first hole during the CI
@@ -92,7 +108,7 @@ t-J Hamiltonians.
 ![](https://raw.githubusercontent.com/v1j4y/DEHam/master/notebooks/graph.png)
 
 
-_Publications using this code_
+_Research using this code please cite the following publication_
 -------------------------------
 
   1. High-Spin Chains and Crowns from Double-Exchange Mechanism [doi:10.3390/cryst6040039](http://www.dx.doi.org/10.3390/cryst6040039)

examples/tJ_4.inp

@@ -0,0 +1,30 @@
+4
+2
+1
+1
+0
+false
+1,2,3
+2,3,4
+1,1,1
+1.0,-1.0,0.0000
+1.0,-1.0,0.0000
+-1.00,0.0,0.00
+0.0,0.0,0.0,0.0
+12
+1
+1
+1
+1
+1
+1
+1
+1
+1
+1
+1
+1
+1
+0
+0
+0

examples/tJ_4.out

@@ -0,0 +1,85 @@
+
+1-D t-J Eigenproblem, n=12
+
+ start: 0 end: 12 
+ HAMILTONIEN t-J
+ Le nombre de trou est :            1
+ Famille 1 :  F
+
+
+ LECTURE DES ATOMES, DES LIAISONS, DES INTEGRALES
+
+
+ ================ CLUSTER           1 ==================
+
+ Liaisons entre les atomes           3
+ Les atomes            1  et            2  forment la liaison           1 qui est de type           1
+ Les atomes            2  et            3  forment la liaison           2 qui est de type           1
+ Les atomes            3  et            4  forment la liaison           3 qui est de type           1
+ =============================================
+ Le nombre total d atomes est            4
+ =============================================
+ Nombre de J differents           3
+ type de liaison           1           1
+ type de liaison           2           1
+ type de liaison           3           1
+ type de J   1.0000000000000000     
+ type de J  -1.0000000000000000     
+ type de J   0.0000000000000000     
+ Parametres : Jz           1 =   1.0000000000000000     
+ Parametres : Jxy           1 =   1.0000000000000000     
+ Parametre : t           1 =  -1.0000000000000000     
+ Parametres : Jz           2 =   1.0000000000000000     
+ Parametres : Jxy           2 =   1.0000000000000000     
+ Parametre : t           2 =  -1.0000000000000000     
+ Parametres : Jz           3 =   1.0000000000000000     
+ Parametres : Jxy           3 =   1.0000000000000000     
+ Parametre : t           3 =  -1.0000000000000000     
+ coucoudslect3
+ coucou
+ Parametres pour le t-J
+ xj1 =    1.0000000000000000E-002
+ xj2 =    0.0000000000000000     
+ xt1 =  -0.20000000000000001     
+ xt2 =    0.0000000000000000     
+ xv1 =    0.0000000000000000     
+ xv2 =    0.0000000000000000     
+ xv3 =    0.0000000000000000     
+ xbj =    0.0000000000000000     
+ xbt =    0.0000000000000000     
+ xeneparJ =    0.0000000000000000     
+ xeneperpJ =    0.0000000000000000     
+ xeneparT =    0.0000000000000000     
+ xeneperpT =    0.0000000000000000     
+ xenediagJ =    0.0000000000000000     
+ xenediagT =    0.0000000000000000     
+ xspar =   -0.0000000000000000     
+ xsperp =   -0.0000000000000000     
+ Le systeme comporte            0  plaquettes.
+ Spin total           0
+ Nombre de vecteurs demande           8
+ Nombre maximal d iterations de Davidson         280
+ Vecteur calcule le plus bas           1
+ Variable Nes4 (vecteurs d essai)           0
+ Nombre de determinants en donnees         100
+ Variable Ysuiv (suivre le vecteur initial) F
+ Seuil au dela duquel seront ecrits les vecteurs   9.9999999392252903E-009
+ Option d ecriture des determinants sur FIL2 T
+ =======nombre de centres de spin alpha=====           2
+ nt2=                    3
+ nt1                    4
+ nt2=                    3 nbeta=           1
+ Time used to build the matrix: 0.007272
+time = 0.007272 mpiid = 0 
+ Time used to assemble the matrix: 0.000024
+ Time used: 0.000336
+ Number of iterations of the method: 1
+ Solution method: krylovschur
+
+ Number of converged eigenvalues: 2
+ Stopping condition: tol=1e-09, maxit=10000000
+               k          ||Ax-kx||/||kx||         <S>
+       ----------------- ----------------- ------------------
+            -3.855773       6.4802e-16           0.500000           0.000000           0.000000           1.000000
+            -3.414214      1.59311e-15           0.500000           0.000000           0.000000           1.000000
+

examples/tJ_4x5.inp

@@ -0,0 +1,30 @@
+20
+26
+4
+1
+0
+false
+1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20
+2, 3, 4, 1, 6, 7, 8, 5, 10, 11, 12, 9, 14, 15, 16, 13, 18, 19, 20, 17, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 1, 2, 3, 4
+1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1
+1.0,-1.0,0.00
+1.0,-1.0,0.00
+-1.000,0.0,0.00
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+2
+1
+1
+1
+1
+1
+1
+1
+1
+1
+1
+1
+1
+1
+0
+0
+0

examples/tJ_4x6.inp

@@ -0,0 +1,30 @@
+24
+7
+4
+1
+0
+false
+1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24
+2, 3, 4, 1, 6, 7, 8, 5, 10, 11, 12, 9, 14, 15, 16, 13, 18, 19, 20, 17, 22, 23, 24, 21, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 1, 2, 3, 4
+1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1
+1.0,-1.0,0.00
+1.0,-1.0,0.00
+-1.000,0.0,0.00
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+2
+1
+1
+1
+1
+1
+1
+1
+1
+1
+1
+1
+1
+1
+0
+0
+0

examples/tJ_cycl_4.inp

@@ -0,0 +1,30 @@
+4
+2
+1
+1
+0
+false
+1,2,3,1
+2,3,4,4
+1,1,1,1
+1.0,-1.0,0.0000
+1.0,-1.0,0.0000
+-1.00,0.0,0.00
+1.0,1.0,1.0,1.0
+120
+1
+1
+1
+1
+1
+1
+1
+1
+1
+1
+1
+1
+1
+0
+0
+0