diff --git a/sample/Standard/Hubbard/square/UHF/coulombintra.def b/sample/Standard/Hubbard/square/UHF/coulombintra.def new file mode 100644 index 00000000..47d82e7a --- /dev/null +++ b/sample/Standard/Hubbard/square/UHF/coulombintra.def @@ -0,0 +1,13 @@ +============================================= +NCoulombIntra 8 +============================================= +================== CoulombIntra ================ +============================================= + 0 4.000000000000000 + 1 4.000000000000000 + 2 4.000000000000000 + 3 4.000000000000000 + 4 4.000000000000000 + 5 4.000000000000000 + 6 4.000000000000000 + 7 4.000000000000000 diff --git a/sample/Standard/Hubbard/square/UHF/locspn.def b/sample/Standard/Hubbard/square/UHF/locspn.def new file mode 100644 index 00000000..a33a7560 --- /dev/null +++ b/sample/Standard/Hubbard/square/UHF/locspn.def @@ -0,0 +1,13 @@ +================================ +NlocalSpin 0 +================================ +========i_0LocSpn_1IteElc ====== +================================ + 0 0 + 1 0 + 2 0 + 3 0 + 4 0 + 5 0 + 6 0 + 7 0 diff --git a/sample/Standard/Hubbard/square/UHF/modpara.def b/sample/Standard/Hubbard/square/UHF/modpara.def new file mode 100644 index 00000000..da4f17a9 --- /dev/null +++ b/sample/Standard/Hubbard/square/UHF/modpara.def @@ -0,0 +1,12 @@ +-------------------- +Model_Parameters 0 +-------------------- +VMC_Cal_Parameters +-------------------- +CDataFileHead zvo +CParaFileHead zqp +-------------------- +Nsite 8 +Ncond 8 +2Sz 0 +RndSeed 123456789 diff --git a/sample/Standard/Hubbard/square/UHF/namelist.def b/sample/Standard/Hubbard/square/UHF/namelist.def new file mode 100644 index 00000000..af48420c --- /dev/null +++ b/sample/Standard/Hubbard/square/UHF/namelist.def @@ -0,0 +1,6 @@ + ModPara modpara.def + LocSpin locspn.def + Trans trans.def + CoulombIntra coulombintra.def + Orbital orbitalidx.def + Initial initial.def diff --git a/sample/Standard/Hubbard/square/UHF/orbitalidx.def b/sample/Standard/Hubbard/square/UHF/orbitalidx.def new file mode 100644 index 00000000..8a7c4190 --- /dev/null +++ b/sample/Standard/Hubbard/square/UHF/orbitalidx.def @@ -0,0 +1,101 @@ +============================================= +NOrbitalIdx 32 +ComplexType 0 +============================================= +============================================= + 0 0 0 + 0 1 1 + 0 2 2 + 0 3 3 + 0 4 4 + 0 5 5 + 0 6 6 + 0 7 7 + 1 0 8 + 1 1 9 + 1 2 10 + 1 3 11 + 1 4 12 + 1 5 13 + 1 6 14 + 1 7 15 + 2 0 2 + 2 1 3 + 2 2 0 + 2 3 1 + 2 4 6 + 2 5 7 + 2 6 4 + 2 7 5 + 3 0 10 + 3 1 11 + 3 2 8 + 3 3 9 + 3 4 14 + 3 5 15 + 3 6 12 + 3 7 13 + 4 0 16 + 4 1 17 + 4 2 18 + 4 3 19 + 4 4 20 + 4 5 21 + 4 6 22 + 4 7 23 + 5 0 24 + 5 1 25 + 5 2 26 + 5 3 27 + 5 4 28 + 5 5 29 + 5 6 30 + 5 7 31 + 6 0 18 + 6 1 19 + 6 2 16 + 6 3 17 + 6 4 22 + 6 5 23 + 6 6 20 + 6 7 21 + 7 0 26 + 7 1 27 + 7 2 24 + 7 3 25 + 7 4 30 + 7 5 31 + 7 6 28 + 7 7 29 + 0 1 + 1 1 + 2 1 + 3 1 + 4 1 + 5 1 + 6 1 + 7 1 + 8 1 + 9 1 + 10 1 + 11 1 + 12 1 + 13 1 + 14 1 + 15 1 + 16 1 + 17 1 + 18 1 + 19 1 + 20 1 + 21 1 + 22 1 + 23 1 + 24 1 + 25 1 + 26 1 + 27 1 + 28 1 + 29 1 + 30 1 + 31 1 diff --git a/sample/Standard/Hubbard/square/UHF/trans.def b/sample/Standard/Hubbard/square/UHF/trans.def new file mode 100644 index 00000000..be5f79a9 --- /dev/null +++ b/sample/Standard/Hubbard/square/UHF/trans.def @@ -0,0 +1,53 @@ +======================== +NTransfer 48 +======================== +========i_j_s_tijs====== +======================== + 1 0 0 0 1.000000000000000 0.000000000000000 + 0 0 1 0 1.000000000000000 -0.000000000000000 + 1 1 0 1 1.000000000000000 0.000000000000000 + 0 1 1 1 1.000000000000000 -0.000000000000000 + 4 0 0 0 2.000000000000000 0.000000000000000 + 0 0 4 0 2.000000000000000 0.000000000000000 + 4 1 0 1 2.000000000000000 0.000000000000000 + 0 1 4 1 2.000000000000000 0.000000000000000 + 2 0 1 0 1.000000000000000 0.000000000000000 + 1 0 2 0 1.000000000000000 -0.000000000000000 + 2 1 1 1 1.000000000000000 0.000000000000000 + 1 1 2 1 1.000000000000000 -0.000000000000000 + 5 0 1 0 2.000000000000000 0.000000000000000 + 1 0 5 0 2.000000000000000 0.000000000000000 + 5 1 1 1 2.000000000000000 0.000000000000000 + 1 1 5 1 2.000000000000000 0.000000000000000 + 3 0 2 0 1.000000000000000 0.000000000000000 + 2 0 3 0 1.000000000000000 -0.000000000000000 + 3 1 2 1 1.000000000000000 0.000000000000000 + 2 1 3 1 1.000000000000000 -0.000000000000000 + 6 0 2 0 2.000000000000000 0.000000000000000 + 2 0 6 0 2.000000000000000 0.000000000000000 + 6 1 2 1 2.000000000000000 0.000000000000000 + 2 1 6 1 2.000000000000000 0.000000000000000 + 0 0 3 0 1.000000000000000 0.000000000000000 + 3 0 0 0 1.000000000000000 -0.000000000000000 + 0 1 3 1 1.000000000000000 0.000000000000000 + 3 1 0 1 1.000000000000000 -0.000000000000000 + 7 0 3 0 2.000000000000000 0.000000000000000 + 3 0 7 0 2.000000000000000 0.000000000000000 + 7 1 3 1 2.000000000000000 0.000000000000000 + 3 1 7 1 2.000000000000000 0.000000000000000 + 5 0 4 0 1.000000000000000 0.000000000000000 + 4 0 5 0 1.000000000000000 -0.000000000000000 + 5 1 4 1 1.000000000000000 0.000000000000000 + 4 1 5 1 1.000000000000000 -0.000000000000000 + 6 0 5 0 1.000000000000000 0.000000000000000 + 5 0 6 0 1.000000000000000 -0.000000000000000 + 6 1 5 1 1.000000000000000 0.000000000000000 + 5 1 6 1 1.000000000000000 -0.000000000000000 + 7 0 6 0 1.000000000000000 0.000000000000000 + 6 0 7 0 1.000000000000000 -0.000000000000000 + 7 1 6 1 1.000000000000000 0.000000000000000 + 6 1 7 1 1.000000000000000 -0.000000000000000 + 4 0 7 0 1.000000000000000 0.000000000000000 + 7 0 4 0 1.000000000000000 -0.000000000000000 + 4 1 7 1 1.000000000000000 0.000000000000000 + 7 1 4 1 1.000000000000000 -0.000000000000000 diff --git a/sample/Standard/Hubbard/triangular/UHF/coulombintra.def b/sample/Standard/Hubbard/triangular/UHF/coulombintra.def new file mode 100644 index 00000000..47d82e7a --- /dev/null +++ b/sample/Standard/Hubbard/triangular/UHF/coulombintra.def @@ -0,0 +1,13 @@ +============================================= +NCoulombIntra 8 +============================================= +================== CoulombIntra ================ +============================================= + 0 4.000000000000000 + 1 4.000000000000000 + 2 4.000000000000000 + 3 4.000000000000000 + 4 4.000000000000000 + 5 4.000000000000000 + 6 4.000000000000000 + 7 4.000000000000000 diff --git a/sample/Standard/Hubbard/triangular/UHF/locspn.def b/sample/Standard/Hubbard/triangular/UHF/locspn.def new file mode 100644 index 00000000..a33a7560 --- /dev/null +++ b/sample/Standard/Hubbard/triangular/UHF/locspn.def @@ -0,0 +1,13 @@ +================================ +NlocalSpin 0 +================================ +========i_0LocSpn_1IteElc ====== +================================ + 0 0 + 1 0 + 2 0 + 3 0 + 4 0 + 5 0 + 6 0 + 7 0 diff --git a/sample/Standard/Hubbard/triangular/UHF/modpara.def b/sample/Standard/Hubbard/triangular/UHF/modpara.def new file mode 100644 index 00000000..da4f17a9 --- /dev/null +++ b/sample/Standard/Hubbard/triangular/UHF/modpara.def @@ -0,0 +1,12 @@ +-------------------- +Model_Parameters 0 +-------------------- +VMC_Cal_Parameters +-------------------- +CDataFileHead zvo +CParaFileHead zqp +-------------------- +Nsite 8 +Ncond 8 +2Sz 0 +RndSeed 123456789 diff --git a/sample/Standard/Hubbard/triangular/UHF/namelist.def b/sample/Standard/Hubbard/triangular/UHF/namelist.def new file mode 100644 index 00000000..af48420c --- /dev/null +++ b/sample/Standard/Hubbard/triangular/UHF/namelist.def @@ -0,0 +1,6 @@ + ModPara modpara.def + LocSpin locspn.def + Trans trans.def + CoulombIntra coulombintra.def + Orbital orbitalidx.def + Initial initial.def diff --git a/sample/Standard/Hubbard/triangular/UHF/orbitalidx.def b/sample/Standard/Hubbard/triangular/UHF/orbitalidx.def new file mode 100644 index 00000000..b6096e7d --- /dev/null +++ b/sample/Standard/Hubbard/triangular/UHF/orbitalidx.def @@ -0,0 +1,133 @@ +============================================= +NOrbitalIdx 64 +ComplexType 0 +============================================= +============================================= + 0 0 0 + 0 1 1 + 0 2 2 + 0 3 3 + 0 4 4 + 0 5 5 + 0 6 6 + 0 7 7 + 1 0 8 + 1 1 9 + 1 2 10 + 1 3 11 + 1 4 12 + 1 5 13 + 1 6 14 + 1 7 15 + 2 0 16 + 2 1 17 + 2 2 18 + 2 3 19 + 2 4 20 + 2 5 21 + 2 6 22 + 2 7 23 + 3 0 24 + 3 1 25 + 3 2 26 + 3 3 27 + 3 4 28 + 3 5 29 + 3 6 30 + 3 7 31 + 4 0 32 + 4 1 33 + 4 2 34 + 4 3 35 + 4 4 36 + 4 5 37 + 4 6 38 + 4 7 39 + 5 0 40 + 5 1 41 + 5 2 42 + 5 3 43 + 5 4 44 + 5 5 45 + 5 6 46 + 5 7 47 + 6 0 48 + 6 1 49 + 6 2 50 + 6 3 51 + 6 4 52 + 6 5 53 + 6 6 54 + 6 7 55 + 7 0 56 + 7 1 57 + 7 2 58 + 7 3 59 + 7 4 60 + 7 5 61 + 7 6 62 + 7 7 63 + 0 1 + 1 1 + 2 1 + 3 1 + 4 1 + 5 1 + 6 1 + 7 1 + 8 1 + 9 1 + 10 1 + 11 1 + 12 1 + 13 1 + 14 1 + 15 1 + 16 1 + 17 1 + 18 1 + 19 1 + 20 1 + 21 1 + 22 1 + 23 1 + 24 1 + 25 1 + 26 1 + 27 1 + 28 1 + 29 1 + 30 1 + 31 1 + 32 1 + 33 1 + 34 1 + 35 1 + 36 1 + 37 1 + 38 1 + 39 1 + 40 1 + 41 1 + 42 1 + 43 1 + 44 1 + 45 1 + 46 1 + 47 1 + 48 1 + 49 1 + 50 1 + 51 1 + 52 1 + 53 1 + 54 1 + 55 1 + 56 1 + 57 1 + 58 1 + 59 1 + 60 1 + 61 1 + 62 1 + 63 1 diff --git a/sample/Standard/Hubbard/triangular/UHF/trans.def b/sample/Standard/Hubbard/triangular/UHF/trans.def new file mode 100644 index 00000000..9162e44d --- /dev/null +++ b/sample/Standard/Hubbard/triangular/UHF/trans.def @@ -0,0 +1,85 @@ +======================== +NTransfer 80 +======================== +========i_j_s_tijs====== +======================== + 1 0 0 0 1.000000000000000 0.000000000000000 + 0 0 1 0 1.000000000000000 0.000000000000000 + 1 1 0 1 1.000000000000000 0.000000000000000 + 0 1 1 1 1.000000000000000 0.000000000000000 + 4 0 0 0 2.000000000000000 0.000000000000000 + 0 0 4 0 2.000000000000000 0.000000000000000 + 4 1 0 1 2.000000000000000 0.000000000000000 + 0 1 4 1 2.000000000000000 0.000000000000000 + 5 0 0 0 1.000000000000000 0.000000000000000 + 0 0 5 0 1.000000000000000 -0.000000000000000 + 5 1 0 1 1.000000000000000 0.000000000000000 + 0 1 5 1 1.000000000000000 -0.000000000000000 + 3 0 0 0 1.000000000000000 0.000000000000000 + 0 0 3 0 1.000000000000000 0.000000000000000 + 3 1 0 1 1.000000000000000 0.000000000000000 + 0 1 3 1 1.000000000000000 0.000000000000000 + 2 0 1 0 1.000000000000000 0.000000000000000 + 1 0 2 0 1.000000000000000 0.000000000000000 + 2 1 1 1 1.000000000000000 0.000000000000000 + 1 1 2 1 1.000000000000000 0.000000000000000 + 5 0 1 0 2.000000000000000 0.000000000000000 + 1 0 5 0 2.000000000000000 0.000000000000000 + 5 1 1 1 2.000000000000000 0.000000000000000 + 1 1 5 1 2.000000000000000 0.000000000000000 + 6 0 1 0 1.000000000000000 0.000000000000000 + 1 0 6 0 1.000000000000000 -0.000000000000000 + 6 1 1 1 1.000000000000000 0.000000000000000 + 1 1 6 1 1.000000000000000 -0.000000000000000 + 3 0 2 0 1.000000000000000 0.000000000000000 + 2 0 3 0 1.000000000000000 0.000000000000000 + 3 1 2 1 1.000000000000000 0.000000000000000 + 2 1 3 1 1.000000000000000 0.000000000000000 + 6 0 2 0 2.000000000000000 0.000000000000000 + 2 0 6 0 2.000000000000000 0.000000000000000 + 6 1 2 1 2.000000000000000 0.000000000000000 + 2 1 6 1 2.000000000000000 0.000000000000000 + 7 0 2 0 1.000000000000000 0.000000000000000 + 2 0 7 0 1.000000000000000 -0.000000000000000 + 7 1 2 1 1.000000000000000 0.000000000000000 + 2 1 7 1 1.000000000000000 -0.000000000000000 + 7 0 3 0 2.000000000000000 0.000000000000000 + 3 0 7 0 2.000000000000000 0.000000000000000 + 7 1 3 1 2.000000000000000 0.000000000000000 + 3 1 7 1 2.000000000000000 0.000000000000000 + 4 0 3 0 1.000000000000000 0.000000000000000 + 3 0 4 0 1.000000000000000 -0.000000000000000 + 4 1 3 1 1.000000000000000 0.000000000000000 + 3 1 4 1 1.000000000000000 -0.000000000000000 + 5 0 4 0 1.000000000000000 0.000000000000000 + 4 0 5 0 1.000000000000000 0.000000000000000 + 5 1 4 1 1.000000000000000 0.000000000000000 + 4 1 5 1 1.000000000000000 0.000000000000000 + 1 0 4 0 1.000000000000000 0.000000000000000 + 4 0 1 0 1.000000000000000 -0.000000000000000 + 1 1 4 1 1.000000000000000 0.000000000000000 + 4 1 1 1 1.000000000000000 -0.000000000000000 + 7 0 4 0 1.000000000000000 0.000000000000000 + 4 0 7 0 1.000000000000000 0.000000000000000 + 7 1 4 1 1.000000000000000 0.000000000000000 + 4 1 7 1 1.000000000000000 0.000000000000000 + 6 0 5 0 1.000000000000000 0.000000000000000 + 5 0 6 0 1.000000000000000 0.000000000000000 + 6 1 5 1 1.000000000000000 0.000000000000000 + 5 1 6 1 1.000000000000000 0.000000000000000 + 2 0 5 0 1.000000000000000 0.000000000000000 + 5 0 2 0 1.000000000000000 -0.000000000000000 + 2 1 5 1 1.000000000000000 0.000000000000000 + 5 1 2 1 1.000000000000000 -0.000000000000000 + 7 0 6 0 1.000000000000000 0.000000000000000 + 6 0 7 0 1.000000000000000 0.000000000000000 + 7 1 6 1 1.000000000000000 0.000000000000000 + 6 1 7 1 1.000000000000000 0.000000000000000 + 3 0 6 0 1.000000000000000 0.000000000000000 + 6 0 3 0 1.000000000000000 -0.000000000000000 + 3 1 6 1 1.000000000000000 0.000000000000000 + 6 1 3 1 1.000000000000000 -0.000000000000000 + 0 0 7 0 1.000000000000000 0.000000000000000 + 7 0 0 0 1.000000000000000 -0.000000000000000 + 0 1 7 1 1.000000000000000 0.000000000000000 + 7 1 0 1 1.000000000000000 -0.000000000000000