From cbf39830bc3e0cc213ad3e3890ee3791e89ea355 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Thu, 29 May 2014 01:46:50 +0200
Subject: [PATCH] Added Generators_full module

---
 src/Generators_full/ASSUMPTIONS.rst  |  0
 src/Generators_full/Makefile         |  8 +++++
 src/Generators_full/NEEDED_MODULES   |  1 +
 src/Generators_full/README.rst       |  7 +++++
 src/Generators_full/generators.irp.f | 44 ++++++++++++++++++++++++++++
 src/Generators_full/tests/Makefile   | 33 +++++++++++++++++++++
 6 files changed, 93 insertions(+)
 create mode 100644 src/Generators_full/ASSUMPTIONS.rst
 create mode 100644 src/Generators_full/Makefile
 create mode 100644 src/Generators_full/NEEDED_MODULES
 create mode 100644 src/Generators_full/README.rst
 create mode 100644 src/Generators_full/generators.irp.f
 create mode 100644 src/Generators_full/tests/Makefile

diff --git a/src/Generators_full/ASSUMPTIONS.rst b/src/Generators_full/ASSUMPTIONS.rst
new file mode 100644
index 00000000..e69de29b
diff --git a/src/Generators_full/Makefile b/src/Generators_full/Makefile
new file mode 100644
index 00000000..b2ea1de1
--- /dev/null
+++ b/src/Generators_full/Makefile
@@ -0,0 +1,8 @@
+default: all
+
+# Define here all new external source files and objects.Don't forget to prefix the
+# object files with IRPF90_temp/
+SRC=
+OBJ=
+
+include $(QPACKAGE_ROOT)/src/Makefile.common
diff --git a/src/Generators_full/NEEDED_MODULES b/src/Generators_full/NEEDED_MODULES
new file mode 100644
index 00000000..f6551dd9
--- /dev/null
+++ b/src/Generators_full/NEEDED_MODULES
@@ -0,0 +1 @@
+AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MonoInts MOs Nuclei Output Utils
diff --git a/src/Generators_full/README.rst b/src/Generators_full/README.rst
new file mode 100644
index 00000000..e3ba2312
--- /dev/null
+++ b/src/Generators_full/README.rst
@@ -0,0 +1,7 @@
+======================
+Generators_full Module
+======================
+
+All the determinants of the wave function are generators. In this way, the Full CI
+space is explored.
+
diff --git a/src/Generators_full/generators.irp.f b/src/Generators_full/generators.irp.f
new file mode 100644
index 00000000..00930ae6
--- /dev/null
+++ b/src/Generators_full/generators.irp.f
@@ -0,0 +1,44 @@
+use bitmasks
+
+BEGIN_PROVIDER [ double precision, generators_threshold ]
+ implicit none
+ BEGIN_DOC
+ ! Percentage of the norm of the state-averaged wave function to
+ ! consider for the generators
+ END_DOC
+ generators_threshold = 0.97d0
+END_PROVIDER
+
+BEGIN_PROVIDER [ integer, N_det_generators ]
+ implicit none
+ BEGIN_DOC
+ ! For Single reference wave functions, the number of generators is 1 : the
+ ! Hartree-Fock determinant
+ END_DOC
+ integer :: i
+ double precision :: norm
+ call write_time(output_dets)
+ norm = 0.d0
+ N_det_generators = N_det
+ do i=1,N_det
+   norm = norm + psi_average_norm_contrib_sorted(i)
+   if (norm > generators_threshold) then
+     N_det_generators = i-1
+     exit
+   endif
+ enddo
+ N_det_generators = max(N_det_generators,1)
+ call write_int(output_dets,N_det_generators,'Number of generators')
+END_PROVIDER
+
+BEGIN_PROVIDER [ integer(bit_kind), psi_generators, (N_int,2,psi_det_size) ]
+ implicit none
+ BEGIN_DOC
+ ! For Single reference wave functions, the generator is the
+ ! Hartree-Fock determinant
+ END_DOC
+ psi_generators = psi_det_sorted
+
+END_PROVIDER
+
+
diff --git a/src/Generators_full/tests/Makefile b/src/Generators_full/tests/Makefile
new file mode 100644
index 00000000..77bd84ba
--- /dev/null
+++ b/src/Generators_full/tests/Makefile
@@ -0,0 +1,33 @@
+OPENMP  =1
+PROFILE =0
+DEBUG  = 0
+
+IRPF90+= -I tests
+
+REF_FILES=$(subst %.irp.f, %.ref, $(wildcard *.irp.f))
+
+.PHONY: clean executables serial_tests parallel_tests
+
+all: clean executables serial_tests parallel_tests
+
+parallel_tests: $(REF_FILES)
+	@echo ; echo "   ----  Running parallel tests ----" ; echo
+	@OMP_NUM_THREADS=10 ${QPACKAGE_ROOT}/scripts/run_tests.py
+
+serial_tests: $(REF_FILES)
+	@echo ; echo "   ----  Running serial tests ----" ; echo
+	@OMP_NUM_THREADS=1 ${QPACKAGE_ROOT}/scripts/run_tests.py
+
+executables: $(wildcard *.irp.f) veryclean
+	$(MAKE) -C ..
+
+%.ref: $(wildcard $(QPACKAGE_ROOT)/data/inputs/*.md5) executables
+	$(QPACKAGE_ROOT)/scripts/create_test_ref.sh $*
+
+clean:
+	$(MAKE) -C .. clean
+
+veryclean:
+	$(MAKE) -C .. veryclean
+
+