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Code Issues Releases Wiki Activity

Added MOs and bitmasks

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This commit is contained in:
Anthony Scemama 2014-04-03 01:50:22 +02:00
parent d649150543
commit a89f032e15
26 changed files with 520 additions and 36 deletions
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2
.gitignore vendored
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@ -1,3 +1,3 @@
sci.rc
quantum_package.rc
EZFIO
irpf90

2
Makefile
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@ -23,5 +23,5 @@ doc:
$(MAKE) -C doc
src: irpf90 EZFIO
export SCI_ROOT=$$PWD ; \
export QPACKAGE_ROOT=$$PWD ; \
$(MAKE) -C src

4
scripts/check_dependencies.sh
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@ -32,7 +32,7 @@ fi
for d in $COMMAND_LINE
do
if [[ ! -d ${SCI_ROOT}/src/$d ]]
if [[ ! -d ${QPACKAGE_ROOT}/src/$d ]]
then
echo Error: Directory $d does not exist
exit 2
@ -44,7 +44,7 @@ DEPS_LONG=""
for i in $COMMAND_LINE
do
DEPS_LONG+=" $i "
DEPS_LONG+=$(grep -e '^INCLUDE_DIRS' ${SCI_ROOT}/src/${i}/Makefile 2>/dev/null | cut -d '=' -f 2)
DEPS_LONG+=$(grep -e '^INCLUDE_DIRS' ${QPACKAGE_ROOT}/src/${i}/Makefile 2>/dev/null | cut -d '=' -f 2)
done
DEPS=$(unique_list $DEPS_LONG)

8
scripts/create_Makefile.sh
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@ -11,7 +11,7 @@ DEPS_LONG=""
for i in $@
do
DEPS_LONG+=" $i "
DEPS_LONG+=$(grep 'INCLUDE_DIRS' ${SCI_ROOT}/src/${i}/Makefile 2>/dev/null | cut -d '=' -f 2)
DEPS_LONG+=$(grep 'INCLUDE_DIRS' ${QPACKAGE_ROOT}/src/${i}/Makefile 2>/dev/null | cut -d '=' -f 2)
done
DEPS=($(
@ -34,15 +34,15 @@ SRC=
OBJ=
include Makefile.depend
include \$(SCI_ROOT)/src/Makefile.config
include \$(SCI_ROOT)/src/Makefile.common
include \$(QPACKAGE_ROOT)/src/Makefile.config
include \$(QPACKAGE_ROOT)/src/Makefile.common
include irpf90.make
irpf90.make: \$(filter-out IRPF90_temp/%, \$(wildcard */*.irp.f)) \$(wildcard *.irp.f) \$(wildcard *.inc.f) Makefile \$(EZFIO)
\$(IRPF90)
Makefile.depend: Makefile
\$(SCI_ROOT)/scripts/create_Makefile_depend.sh
\$(QPACKAGE_ROOT)/scripts/create_Makefile_depend.sh
EOF

4
scripts/create_Makefile_depend.sh
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@ -13,12 +13,12 @@ DEPS=$(grep "INCLUDE_DIRS" Makefile 2>/dev/null | cut -d '=' -f 2)
for M in ${DEPS}
do
# X is the list of external source files
X=$(grep 'SRC=' ${SCI_ROOT}/src/${M}/Makefile 2>/dev/null |cut -d '=' -f 2)
X=$(grep 'SRC=' ${QPACKAGE_ROOT}/src/${M}/Makefile 2>/dev/null |cut -d '=' -f 2)
for f in ${X}
do
SRC+=" ${M}/${f}"
done
X=$(grep 'OBJ=' ${SCI_ROOT}/src/${M}/Makefile 2>/dev/null |cut -d '=' -f 2)
X=$(grep 'OBJ=' ${QPACKAGE_ROOT}/src/${M}/Makefile 2>/dev/null |cut -d '=' -f 2)
for f in ${X}
do
OBJ+=" IRPF90_temp/${M}/${f/IRPF90_temp//}"

2
scripts/create_module.sh
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@ -23,6 +23,6 @@ mkdir ${MODULE}
cd ${MODULE}
# Create the Makefile
${SCI_ROOT}/create_Makefile.sh
${QPACKAGE_ROOT}/create_Makefile.sh

12
setup_environment.sh
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@ -1,19 +1,19 @@
#!/bin/bash
SCI_ROOT=${PWD}
QPACKAGE_ROOT=${PWD}
IRPF90=$(which irpf90)
if [[ -z ${IRPF90} ]] ;
then
make irpf90
IRPF90=${SCI_ROOT}/irpf90/bin/irpf90
IRPF90=${QPACKAGE_ROOT}/irpf90/bin/irpf90
fi
make EZFIO
cat << EOF > sci.rc
cat << EOF > quantum_package.rc
export IRPF90=${IRPF90}
export SCI_ROOT=${SCI_ROOT}
export PATH+=:${SCI_ROOT}/scripts
export PATH+=:${SCI_ROOT}/bin
export QPACKAGE_ROOT=${QPACKAGE_ROOT}
export PATH+=:${QPACKAGE_ROOT}/scripts
export PATH+=:${QPACKAGE_ROOT}/bin
EOF

9
src/.gitignore vendored Normal file
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@ -0,0 +1,9 @@
Makefile.config
*IRPF90_temp
*IRPF90_man
*irpf90.make
*irpf90_entities
*tags
*.o
*.mod
*/Makefile.depend

17
src/AOs/Makefile
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@ -1,9 +1,20 @@
default: all
INCLUDE_DIRS = Ezfio_files Utils Nuclei
include ../Makefile.config
include ../Makefile.common
# Define here all other modules on which the current module depends
INCLUDE_DIRS = Ezfio_files Nuclei Utils
# Define here all new external source files and objects.Don't forget to prefix the
# object files with IRPF90_temp/
SRC=
OBJ=
include Makefile.depend
include $(QPACKAGE_ROOT)/src/Makefile.config
include $(QPACKAGE_ROOT)/src/Makefile.common
include irpf90.make
irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile $(EZFIO)
$(IRPF90)
Makefile.depend: Makefile
$(QPACKAGE_ROOT)/scripts/create_Makefile_depend.sh

20
src/Bitmask/Makefile Normal file
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@ -0,0 +1,20 @@
default: all
# Define here all other modules on which the current module depends
INCLUDE_DIRS = AOs Electrons Ezfio_files MOs Nuclei Utils
# Define here all new external source files and objects.Don't forget to prefix the
# object files with IRPF90_temp/
SRC=bitmasks_module.f90
OBJ=IRPF90_temp/bitmasks_module.o
include Makefile.depend
include $(QPACKAGE_ROOT)/src/Makefile.config
include $(QPACKAGE_ROOT)/src/Makefile.common
include irpf90.make
irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile $(EZFIO)
$(IRPF90)
Makefile.depend: Makefile
$(QPACKAGE_ROOT)/scripts/create_Makefile_depend.sh

57
src/Bitmask/bitmasks.irp.f Normal file
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@ -0,0 +1,57 @@
use bitmasks
BEGIN_PROVIDER [ integer, N_int ]
implicit none
BEGIN_DOC
! Number of 64-bit integers needed to represent determinants as binary strings
END_DOC
N_int = (mo_tot_num-1)/bit_kind_size + 1
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), full_ijkl_bitmask, (N_int,4) ]
implicit none
BEGIN_DOC
! Bitmask to include all possible <ij|kl> integrals
END_DOC
integer :: i,j,n
n = mod(mo_tot_num-1,bit_kind_size)+1
full_ijkl_bitmask = 0_bit_kind
do j=1,4
do i=1,N_int-1
full_ijkl_bitmask(i,j) = not(0_bit_kind)
enddo
do i=1,n
full_ijkl_bitmask(N_int,j) = ibset(full_ijkl_bitmask(N_int,j),i-1)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), HF_bitmask, (N_int,2)]
implicit none
BEGIN_DOC
! Hartree Fock bit mask
END_DOC
integer :: i,j,n
integer :: occ(elec_alpha_num)
HF_bitmask = 0_bit_kind
do i=1,elec_alpha_num
occ(i) = i
enddo
call list_to_bitstring( HF_bitmask(1,1), occ, elec_alpha_num, N_int)
! elec_alpha_num <= elec_beta_num, so occ is already OK.
call list_to_bitstring( HF_bitmask(1,2), occ, elec_beta_num, N_int)
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), ref_bitmask, (N_int,2)]
implicit none
BEGIN_DOC
! Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask
END_DOC
ref_bitmask = HF_bitmask
END_PROVIDER

5
src/Bitmask/bitmasks_module.f90 Normal file
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@ -0,0 +1,5 @@
module bitmasks
integer, parameter :: bit_kind_shift = 6 ! 5: 32 bits, 6: 64 bits
integer, parameter :: bit_kind_size = 64
integer, parameter :: bit_kind = 64/8
end module

94
src/Bitmask/bitmasks_routines.irp.f Normal file
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@ -0,0 +1,94 @@
subroutine bitstring_to_list( string, list, n_elements, Nint)
use bitmasks
implicit none
BEGIN_DOC
! Gives the inidices(+1) of the bits set to 1 in the bit string
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: string(Nint)
integer, intent(out) :: list(Nint*bit_kind_size)
integer, intent(out) :: n_elements
integer :: i, ishift
integer(bit_kind) :: l
n_elements = 0
ishift = 2
do i=1,Nint
l = string(i)
do while (l /= 0_bit_kind)
n_elements = n_elements+1
list(n_elements) = ishift+popcnt(l-1_bit_kind) - popcnt(l)
l = iand(l,l-1_bit_kind)
enddo
ishift = ishift + bit_kind_size
enddo
end
subroutine list_to_bitstring( string, list, n_elements, Nint)
use bitmasks
implicit none
integer, intent(in) :: Nint
integer(bit_kind), intent(out) :: string(Nint)
integer, intent(in) :: list(Nint*bit_kind_size)
integer, intent(in) :: n_elements
integer :: i, j
integer :: ipos, iint
BEGIN_DOC
! return the physical string "string(N_int,2)" from the array of occupations "list(N_int*bit_kind_size,2)
! list
! <== ipos ==>
! |
! v
!string :|------------------------|-------------------------|------------------------|
! <==== bit_kind_size ====> <==== bit_kind_size ====> <==== bit_kind_size ====>
! { iint } { iint } { iint }
END_DOC
string = 0_bit_kind
do i=1,n_elements
iint = ishft(list(i)-1,-bit_kind_shift) + 1
ipos = list(i)-ishft((iint-1),bit_kind_shift)-1
string(iint) = ibset( string(iint), ipos )
enddo
end
subroutine write_bitstring( iunit, string, Nint )
implicit none
use bitmasks
integer, intent(in) :: iunit
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: string(Nint)
integer :: i, j, ibuf
integer(bit_kind) :: itemp
character*(1) :: buffer(Nint*bit_kind_size+2)
ibuf = 1
buffer(ibuf) = '|'
ibuf = ibuf+1
do i=1,Nint
itemp = 1_bit_kind
do j=1,bit_kind_size
if (iand(itemp,string(i)) == itemp) then
buffer(ibuf) = '+'
else
buffer(ibuf) = '-'
endif
ibuf = ibuf+1
itemp = ishft(itemp,1)
enddo
enddo
buffer(ibuf) = '|'
write(iunit,'(100A)') buffer(1:ibuf)
end

20
src/Electrons/Makefile Normal file
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@ -0,0 +1,20 @@
default: all
# Define here all other modules on which the current module depends
INCLUDE_DIRS = Ezfio_files
# Define here all new external source files and objects.Don't forget to prefix the
# object files with IRPF90_temp/
SRC=
OBJ=
include Makefile.depend
include $(QPACKAGE_ROOT)/src/Makefile.config
include $(QPACKAGE_ROOT)/src/Makefile.common
include irpf90.make
irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile $(EZFIO)
$(IRPF90)
Makefile.depend: Makefile
$(QPACKAGE_ROOT)/scripts/create_Makefile_depend.sh

16
src/Ezfio_files/Makefile
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@ -1,8 +1,20 @@
default: all
include ../Makefile.config
include ../Makefile.common
# Define here all other modules on which the current module depends
INCLUDE_DIRS =
# Define here all new external source files and objects.Don't forget to prefix the
# object files with IRPF90_temp/
SRC=
OBJ=
include Makefile.depend
include $(QPACKAGE_ROOT)/src/Makefile.config
include $(QPACKAGE_ROOT)/src/Makefile.common
include irpf90.make
irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile $(EZFIO)
$(IRPF90)
Makefile.depend: Makefile
$(QPACKAGE_ROOT)/scripts/create_Makefile_depend.sh

20
src/MOs/Makefile Normal file
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@ -0,0 +1,20 @@
default: all
# Define here all other modules on which the current module depends
INCLUDE_DIRS = AOs Ezfio_files Nuclei Utils
# Define here all new external source files and objects.Don't forget to prefix the
# object files with IRPF90_temp/
SRC=
OBJ=
include Makefile.depend
include $(QPACKAGE_ROOT)/src/Makefile.config
include $(QPACKAGE_ROOT)/src/Makefile.common
include irpf90.make
irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile $(EZFIO)
$(IRPF90)
Makefile.depend: Makefile
$(QPACKAGE_ROOT)/scripts/create_Makefile_depend.sh

8
src/MOs/mos.ezfio_config Normal file
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@ -0,0 +1,8 @@
mo_basis
mo_tot_num integer
mo_coef double precision (ao_basis_ao_num,mo_basis_mo_tot_num)
mo_energy double precision (mo_basis_mo_tot_num)
mo_occ double precision (mo_basis_mo_tot_num)
mo_symmetry character*(8) (mo_basis_mo_tot_num)
mo_label character*(64)

94
src/MOs/mos.irp.f Normal file
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@ -0,0 +1,94 @@
BEGIN_PROVIDER [ integer, mo_tot_num ]
implicit none
BEGIN_DOC
! Total number of molecular orbitals and the size of the keys corresponding
END_DOC
PROVIDE ezfio_filename
call ezfio_get_mo_basis_mo_tot_num(mo_tot_num)
ASSERT (mo_tot_num > 0)
END_PROVIDER
BEGIN_PROVIDER [ integer, mo_tot_num_align ]
implicit none
BEGIN_DOC
! Aligned variable for dimensioning of arrays
END_DOC
integer :: align_double
mo_tot_num_align = align_double(mo_tot_num)
END_PROVIDER
BEGIN_PROVIDER [ character*(64), mo_label ]
implicit none
BEGIN_DOC
! Label characterizing the MOS (local, canonical, natural, etc)
END_DOC
logical :: exists
PROVIDE ezfio_filename
call ezfio_has_mo_basis_mo_label(exists)
if (exists) then
call ezfio_get_mo_basis_mo_label(mo_label)
else
mo_label = 'no_label'
call ezfio_set_mo_basis_mo_label(mo_label)
endif
END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_energy, (mo_tot_num) ]
implicit none
BEGIN_DOC
! Fock diagonal elements
END_DOC
PROVIDE ezfio_filename
mo_energy = 0.d0
call ezfio_get_mo_basis_mo_energy(mo_energy)
END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_coef, (ao_num_align,mo_tot_num) ]
implicit none
BEGIN_DOC
! Molecular orbital coefficients on AO basis set
! mo_coef(i,j) = coefficient of the ith ao on the jth mo
END_DOC
integer :: i, j
double precision, allocatable :: buffer(:,:)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: buffer
PROVIDE ezfio_filename
allocate(buffer(ao_num,mo_tot_num))
buffer = 0.d0
call ezfio_get_mo_basis_mo_coef(buffer)
do i=1,mo_tot_num
do j=1,ao_num
mo_coef(j,i) = buffer(j,i)
enddo
do j=ao_num+1,ao_num_align
mo_coef(j,i) = 0.d0
enddo
enddo
deallocate(buffer)
END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_coef_transp, (mo_tot_num_align,ao_num) ]
implicit none
BEGIN_DOC
! Molecular orbital coefficients on AO basis set
END_DOC
integer :: i, j
do j=1,ao_num
do i=1,mo_tot_num
mo_coef_transp(i,j) = mo_coef(j,i)
enddo
do i=mo_tot_num+1,mo_tot_num_align
mo_coef_transp(i,j) = 0.d0
enddo
enddo
END_PROVIDER

48
src/MOs/utils.irp.f Normal file
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@ -0,0 +1,48 @@
subroutine save_mos
implicit none
double precision, allocatable :: buffer(:,:)
integer :: i,j
call system('save_current_mos.sh '//trim(ezfio_filename))
call ezfio_set_mo_basis_mo_label(mo_label)
allocate ( buffer(ao_num,mo_tot_num) )
buffer = 0.d0
do j = 1, mo_tot_num
do i = 1, ao_num
buffer(i,j) = mo_coef(i,j)
enddo
enddo
call ezfio_set_mo_basis_mo_coef(buffer)
deallocate (buffer)
end
subroutine mo_as_eigvectors_of_mo_matrix(matrix,n,m,label)
implicit none
integer,intent(in) :: n,m
character*(64), intent(in) :: label
double precision, intent(in) :: matrix(n,m)
double precision, allocatable :: mo_coef_new(:,:), R(:,:),eigvalues(:)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: mo_coef_new, R
if (m /= mo_tot_num) then
print *, irp_here, ': Error : m/= mo_tot_num'
endif
allocate(R(n,m))
allocate(mo_coef_new(ao_num_align,m),eigvalues(m))
mo_coef_new = mo_coef
call jacobi_lapack(eigvalues,R,matrix,size(matrix,1),size(matrix,2))
integer :: i
do i = 1, m
print*,'eigvalues(i) = ',eigvalues(i)
enddo
call dgemm('N','N',ao_num,m,m,1.d0,mo_coef_new,size(mo_coef_new,1),R,size(R,1),0.d0,mo_coef,size(mo_coef,1))
deallocate(mo_coef_new,R,eigvalues)
mo_label = label
SOFT_TOUCH mo_coef
end

10
src/Makefile
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@ -1,13 +1,13 @@
default: all
INCLUDE_DIRS = Ezfio_files Nuclei Utils AOs Electrons # MonoInts BiInts MOs Output Bitmask
INCLUDE_DIRS = Ezfio_files Nuclei Utils AOs Electrons MonoInts BiInts MOs Output Bitmask
include Makefile.common
include Makefile.config
LIB+=$(MKL)
SRC=#BiInts/map_module.f90 Bitmask/bitmasks_module.f90
OBJ=#IRPF90_temp/BiInts/map_module.o IRPF90_temp/Bitmask/bitmasks_module.o
SRC=BiInts/map_module.f90 Bitmask/bitmasks_module.f90
OBJ=IRPF90_temp/BiInts/map_module.o IRPF90_temp/Bitmask/bitmasks_module.o
PYTHON_SCRIPTS=
include irpf90.make
@ -17,5 +17,7 @@ irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp
$(IRPF90)
all_clean:
for i in */ ; do $(MAKE) -C $$i veryclean clean_links ; done
for i in */ ; do unset INCLUDE_DIRS ; $(MAKE) -C $$i veryclean && $(MAKE) -C $$i clean_links ; done
all_modules:
for i in */ ; do unset INCLUDE_DIRS ; $(MAKE) -C $$i || exit 1 ; done

24
src/Makefile.common
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@ -1,7 +1,15 @@
ifndef SCI_ROOT
$(error SCI_ROOT undefined. Run the setup_environment.sh script)
ifndef QPACKAGE_ROOT
$(error QPACKAGE_ROOT undefined. Run the setup_environment.sh script)
endif
INCLUDE_DIRS_OK=$(shell X=`$(QPACKAGE_ROOT)/scripts/check_dependencies.sh $(INCLUDE_DIRS)` && echo OK || echo $$X)
ifneq ($(INCLUDE_DIRS_OK),OK)
$(info ---------------------)
$(info Your INCLUDE_DIRS variable is inconsistent. It should be:)
$(info INCLUDE_DIRS = $(INCLUDE_DIRS_OK))
$(info ---------------------)
$(error )
endif
IRP_VERSION_OK=$(shell $(IRPF90) -v | python -c "import sys ; print float(sys.stdin.readline().rsplit('.',1)[0]) >= 1.3")
ifeq ($(IRP_VERSION_OK),False)
@ -9,25 +17,25 @@ $(error 'IRPF90 version >= 1.3 is required')
endif
MAKEFILE_OK=$(shell ls $(SCI_ROOT)/src/Makefile.config 2> /dev/null && echo True || echo False)
MAKEFILE_OK=$(shell ls $(QPACKAGE_ROOT)/src/Makefile.config 2> /dev/null && echo True || echo False)
ifeq ($(MAKEFILE_OK),False)
$(error 'Makefile.config is not present. Please modify Makefile.config.example to create Makefile.config')
endif
EZFIO_DIR=$(SCI_ROOT)/EZFIO
EZFIO_DIR=$(QPACKAGE_ROOT)/EZFIO
EZFIO=$(EZFIO_DIR)/lib/libezfio_irp.a
$(EZFIO): $(wildcard $(SCI_ROOT)/src/*.ezfio_config) $(wildcard $(SCI_ROOT)/src/*/*.ezfio_config)
$(EZFIO): $(wildcard $(QPACKAGE_ROOT)/src/*.ezfio_config) $(wildcard $(QPACKAGE_ROOT)/src/*/*.ezfio_config)
@echo Building EZFIO library
@cp $(wildcard $(SCI_ROOT)/src/*.ezfio_config) $(wildcard $(SCI_ROOT)/src/*/*.ezfio_config) $(EZFIO_DIR)/config
@cp $(wildcard $(QPACKAGE_ROOT)/src/*.ezfio_config) $(wildcard $(QPACKAGE_ROOT)/src/*/*.ezfio_config) $(EZFIO_DIR)/config
@cd $(EZFIO_DIR) ; export FC="$(FC)" ; export FCFLAGS="$(FCFLAGS)" ; export IRPF90="$(IRPF90)" ; $(MAKE) ; $(MAKE) Python
INCLUDE_DIRS+=include
ifneq ($(PWD),$(SCI_ROOT)/src)
$(shell $(SCI_ROOT)/scripts/prepare_module.sh $(INCLUDE_DIRS))
ifneq ($(PWD),$(QPACKAGE_ROOT)/src)
$(shell $(QPACKAGE_ROOT)/scripts/prepare_module.sh $(INCLUDE_DIRS))
clean_links:
rm $(INCLUDE_DIRS) $$(basename $$PWD)
else

15
src/Nuclei/Makefile
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@ -1,9 +1,20 @@
default: all
# Define here all other modules on which the current module depends
INCLUDE_DIRS = Ezfio_files Utils
include ../Makefile.config
include ../Makefile.common
# Define here all new external source files and objects.Don't forget to prefix the
# object files with IRPF90_temp/
SRC=
OBJ=
include Makefile.depend
include $(QPACKAGE_ROOT)/src/Makefile.config
include $(QPACKAGE_ROOT)/src/Makefile.common
include irpf90.make
irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile $(EZFIO)
$(IRPF90)
Makefile.depend: Makefile
$(QPACKAGE_ROOT)/scripts/create_Makefile_depend.sh

20
src/Output/Makefile Normal file
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@ -0,0 +1,20 @@
default: all
# Define here all other modules on which the current module depends
INCLUDE_DIRS =
# Define here all new external source files and objects.Don't forget to prefix the
# object files with IRPF90_temp/
SRC=
OBJ=
include Makefile.depend
include $(QPACKAGE_ROOT)/src/Makefile.config
include $(QPACKAGE_ROOT)/src/Makefile.common
include irpf90.make
irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile $(EZFIO)
$(IRPF90)
Makefile.depend: Makefile
$(QPACKAGE_ROOT)/scripts/create_Makefile_depend.sh

3
src/Output/output.ezfio_config Normal file
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@ -0,0 +1,3 @@
output
empty logical

22
src/Output/output.irp.f Normal file
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@ -0,0 +1,22 @@
BEGIN_TEMPLATE
BEGIN_PROVIDER [ integer, output_$NAME ]
implicit none
BEGIN_DOC
! Output file for $NAME
END_DOC
integer :: getUnitAndOpen
call ezfio_set_output_empty(.False.)
output_$NAME = getUnitAndOpen(trim(ezfio_filename)//'/output/'//'$NAME','w')
END_PROVIDER
SUBST [ NAME ]
AO ;;
MO ;;
AO_integrals ;;
MO_integrals ;;
END_TEMPLATE

20
src/Utils/Makefile Normal file
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@ -0,0 +1,20 @@
default: all
# Define here all other modules on which the current module depends
INCLUDE_DIRS =
# Define here all new external source files and objects.Don't forget to prefix the
# object files with IRPF90_temp/
SRC=
OBJ=
include Makefile.depend
include $(QPACKAGE_ROOT)/src/Makefile.config
include $(QPACKAGE_ROOT)/src/Makefile.common
include irpf90.make
irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile $(EZFIO)
$(IRPF90)
Makefile.depend: Makefile
$(QPACKAGE_ROOT)/scripts/create_Makefile_depend.sh