From 3284b9d645b0df4b4721403b12fae4369b37646e Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Fri, 27 Mar 2015 13:32:43 +0100
Subject: [PATCH] Added spindeterminants EZFIO routines

---
 src/Dets/spindeterminants.ezfio_config | 10 ++++++
 src/Dets/spindeterminants.irp.f        | 44 ++++++++++++++++++++++++++
 src/Makefile                           |  2 +-
 3 files changed, 55 insertions(+), 1 deletion(-)
 create mode 100644 src/Dets/spindeterminants.ezfio_config
 create mode 100644 src/Dets/spindeterminants.irp.f

diff --git a/src/Dets/spindeterminants.ezfio_config b/src/Dets/spindeterminants.ezfio_config
new file mode 100644
index 00000000..e6a0ed9a
--- /dev/null
+++ b/src/Dets/spindeterminants.ezfio_config
@@ -0,0 +1,10 @@
+spindeterminants
+  n_det_alpha     integer
+  n_det_beta      integer
+  n_int           integer
+  bit_kind        integer
+  n_states        integer
+  psi_det_alpha   integer*8 (spindeterminants_n_int*spindeterminants_bit_kind/8,spindeterminants_n_det_alpha)
+  psi_det_beta    integer*8 (spindeterminants_n_int*spindeterminants_bit_kind/8,spindeterminants_n_det_beta)
+  psi_coef_matrix double precision (spindeterminants_n_det_alpha,spindeterminants_n_det_beta,spindeterminants_n_states)
+
diff --git a/src/Dets/spindeterminants.irp.f b/src/Dets/spindeterminants.irp.f
new file mode 100644
index 00000000..236dc1fc
--- /dev/null
+++ b/src/Dets/spindeterminants.irp.f
@@ -0,0 +1,44 @@
+subroutine write_spindeterminants
+  use bitmasks
+  implicit none
+  integer*8, allocatable         :: tmpdet(:,:)
+  integer                        :: N_int2
+  integer                        :: i,j,k
+  integer*8                      :: det_8(100)
+  integer(bit_kind)              :: det_bk((100*8)/bit_kind)
+  equivalence (det_8, det_bk)
+
+  N_int2 = (N_int*bit_kind)/8
+  call ezfio_set_spindeterminants_n_det_alpha(N_det_alpha_unique)
+  call ezfio_set_spindeterminants_n_det_beta(N_det_beta_unique)
+  call ezfio_set_spindeterminants_n_int(N_int)
+  call ezfio_set_spindeterminants_bit_kind(bit_kind)
+  call ezfio_set_spindeterminants_n_states(N_states)
+
+  allocate(tmpdet(N_int2,N_det_alpha_unique))
+  do i=1,N_det_alpha_unique
+    do k=1,N_int
+      det_bk(k) = psi_det_alpha_unique(k,i)
+    enddo
+    do k=1,N_int2
+      tmpdet(k,i) = det_8(k)
+    enddo
+  enddo
+  call ezfio_set_spindeterminants_psi_det_alpha(psi_det_alpha_unique)
+  deallocate(tmpdet)
+
+  allocate(tmpdet(N_int2,N_det_beta_unique))
+  do i=1,N_det_beta_unique
+    do k=1,N_int
+      det_bk(k) = psi_det_beta_unique(k,i)
+    enddo
+    do k=1,N_int2
+      tmpdet(k,i) = det_8(k)
+    enddo
+  enddo
+  call ezfio_set_spindeterminants_psi_det_beta(psi_det_beta_unique)
+  deallocate(tmpdet)
+
+  call ezfio_set_spindeterminants_psi_coef_matrix(psi_svd_matrix)
+
+end
diff --git a/src/Makefile b/src/Makefile
index 298cc134..245868a8 100644
--- a/src/Makefile
+++ b/src/Makefile
@@ -21,7 +21,7 @@ $(ALL_MODULES): ezfio
 	$(QPACKAGE_ROOT)/scripts/build_modules.sh $@ 
 
 # Define the EZFIO rules
-$(EZFIO): $(wildcard $(QPACKAGE_ROOT)/src/*.ezfio_config) $(wildcard $(QPACKAGE_ROOT)/src/*/EZFIO.cfg)
+$(EZFIO): $(wildcard $(QPACKAGE_ROOT)/src/*/*.ezfio_config) $(wildcard $(QPACKAGE_ROOT)/src/*/EZFIO.cfg)
 	$(QPACKAGE_ROOT)/scripts/prepare_ezfio.sh
 	cd $(EZFIO_DIR);\
 	export FC="$(FC)" ; export FCFLAGS="$(FCFLAGS)" ; export IRPF90="$(IRPF90)" ;\