Merge pull request #44 from scemama/master

Fix IRPF90 variable

.travis.yml

@@ -2,10 +2,10 @@ sudo: true
 
 before_script:
   - sudo apt-get update
-  - sudo apt-get install gfortran liblapack-dev zip 
+  - sudo apt-get install gfortran liblapack-dev 
 
 script: 
-  - ./setup_environment.sh --robot
+  - ./setup_environment.sh --robot 
   - source ./quantum_package.rc
   - cp ./src/Makefile.config.gfortran  ./src/Makefile.config
   - make build 

scripts/run_Makefile_global.sh

@@ -18,6 +18,8 @@ source ${QPACKAGE_ROOT}/scripts/qp_include.sh
 
 check_current_dir_is_src
 
+IRPF90="${QPACKAGE_ROOT}/bin/irpf90 ${IRPF90_FLAGS}"
+
 
 # Check if the user's config exists
 if [[ ! -f  ${QPACKAGE_ROOT}/src/Makefile.config ]] 

setup_environment.sh

@@ -41,7 +41,6 @@ then
   exit 1
 fi
 
-
 if [[ ! -x ${QPACKAGE_ROOT}/bin/irpman ]]
 then
   echo $RED "Error in IRPF90 installation" $BLACK

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)
+

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

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)" ;\