Merge pull request #3 from LCPQ/master

Merge

.travis.yml

@@ -6,10 +6,10 @@ python:
 
 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 

Makefile

@@ -2,7 +2,7 @@ BLUE=
 BLACK=(B
 
 
-.PHONY: doc src curl m4 ocaml irpf90 emsl build binary
+.PHONY: doc src ocaml build binary
 
 default: 
 	@echo   -----------------------------------------------
@@ -26,72 +26,23 @@ build:
 	@echo     source quantum_package.rc
 	@echo   -----------------------------------------------
 else
-build: EZFIO curl m4 irpf90 emsl 
+build: 
 	$(MAKE) -C src
 	$(MAKE) -C ocaml
 endif
 
-curl: bin/curl
-m4: bin/m4
-irpf90: bin/irpf90
-emsl: EMSL_Basis
-
 binary: 
 	$(QPACKAGE_ROOT)/scripts/make_binary.sh
 
-resultsFile: 
-	$(info $(BLUE)===== Installing resultsFile ===== $(BLACK))
-	@sleep 1
-	$(QPACKAGE_ROOT)/scripts/install_resultsFile.sh
-
-EZFIO: bin/irpf90
-	$(info $(BLUE)===== Installing EZFIO ===== $(BLACK))
-	@sleep 1
-	QPACKAGE_ROOT=$$PWD ./scripts/install_ezfio.sh | tee install_ezfio.log
-
-EMSL_Basis: 
-	$(info $(BLUE)===== Installing EMSL_Basis_Set_Exchange_Local ===== $(BLACK))
-	@sleep 1
-	QPACKAGE_ROOT=$$PWD ./scripts/install_emsl.sh | tee install_emsl.log
-
-zlib: 
-	$(info $(BLUE)===== Installing Zlib ===== $(BLACK))
-	@sleep 1
-	QPACKAGE_ROOT=$$PWD ./scripts/install_zlib.sh | tee install_zlib.log
-
-
-bin/irpf90:
-	$(info $(BLUE)===== Installing IRPF90 ===== $(BLACK))
-	@sleep 1
-	QPACKAGE_ROOT=$$PWD ./scripts/install_irpf90.sh | tee install_irpf90.log
-
 doc:
 	$(MAKE) -C doc
 
-src: irpf90 EZFIO ocaml
+src:
-	@export QPACKAGE_ROOT=$$PWD ; \
 	$(MAKE) -C src
 
-bin/curl:
+ocaml:
-	$(info $(BLUE)===== Installing curl =====$(BLACK))
-	@sleep 1
-	QPACKAGE_ROOT=$$PWD ./scripts/install_curl.sh | tee install_curl.log
-
-bin/m4:
-	$(info $(BLUE)===== Installing m4 =====$(BLACK))
-	@sleep 1
-	QPACKAGE_ROOT=$$PWD ./scripts/install_m4.sh | tee install_m4.log
-
-
-ocaml: curl m4 emsl zlib
-	- rm -f -- ocaml/Qptypes.ml
 	$(MAKE) ocaml/Qptypes.ml
 
-ocaml/Qptypes.ml: 
-	$(info $(BLUE)===== Installing ocaml =====$(BLACK))
-	@sleep 1
-	QPACKAGE_ROOT=$$PWD ./scripts/install_ocaml.sh | tee install_ocaml.log
-
 veryclean:
 	rm -rf EZFIO
 	$(MAKE) EZFIO

ocaml/Makefile

@@ -52,7 +52,9 @@ doc: qpackage.odocl
 	$(OCAMLBUILD) $*.byte  -use-ocamlfind  $(PKGS)
 	ln -s $*.byte $*
 
-%.native: $(MLFILES) $(MLIFILES) executables
+qp_run.native: $(MLFILES) $(MLIFILES) executables
+
+%.native: $(MLFILES) $(MLIFILES)
 	rm -f -- $*
 	$(OCAMLBUILD) $*.native -use-ocamlfind $(PKGS)
 	ln -s $*.native $*
@@ -65,7 +67,6 @@ qptypes_generator.byte: qptypes_generator.ml
 
 Qptypes.ml: qptypes_generator.byte
 	./qptypes_generator.byte > Qptypes.ml
-	rm qptypes_generator.byte
 
 ${QPACKAGE_ROOT}/EZFIO/Ocaml/ezfio.ml: 
 	$(MAKE) -C ${QPACKAGE_ROOT}/src ezfio

scripts/build_modules.sh

@@ -32,3 +32,4 @@ Build failed for module $MODULE
   fi
   cd ${OLDPWD}
 done
+${QPACKAGE_ROOT}/scripts/create_executables_list.sh

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

@@ -11,23 +11,6 @@ BLACK="(B"
 QPACKAGE_ROOT="$( cd "$(dirname "$BASH_SOURCE")"  ; pwd -P )"
 
 
-if [[ -z "${IRPF90}" ]] ;
-then
-    make irpf90
-    IRPF90="${QPACKAGE_ROOT}"/bin/irpf90
-    if [[ ! -x "${IRPF90}" ]]
-    then
-      echo $RED "Error in IRPF90 installation" $BLACK
-      exit 1
-    fi
-fi
-
-
-if [[ -z ${OCAMLBREW_BASE} ]]
-then
-  export OCAMLBREW_BASE="$HOME/ocamlbrew"
-fi
-
 cat << EOF > quantum_package.rc
 export IRPF90="${IRPF90}"
 export QPACKAGE_ROOT=\$( cd \$(dirname "\${BASH_SOURCE}")  ; pwd -P )
@@ -58,7 +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/Hartree_Fock/damping_SCF.irp.f

@@ -71,7 +71,7 @@ subroutine damping_SCF
     delta_alpha = D_new_alpha - D_alpha
     delta_beta  = D_new_beta  - D_beta 
     
-    lambda = 1.d0
+    lambda = .5d0
     E_half = 0.d0
     do while (E_half > E)
       HF_density_matrix_ao_alpha = D_alpha + lambda * delta_alpha

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)" ;\

src/Utils/abort.irp.f

@@ -22,8 +22,9 @@ subroutine trap_signals
   ! What to do when a signal is caught. Here, trap Ctrl-C and call the control_C subroutine.
   END_DOC
   integer, external              :: catch_signal
-  integer, parameter             :: sigusr2 = 12
+  integer                        :: sigusr2, status
-  call signal (sigusr2, catch_signal)
+  sigusr2 = 12
+  call signal (sigusr2, catch_signal,status)
 end subroutine trap_signals
 
 integer function catch_signal(signum)