Added QMCChem test dataset with 3 updates. Renamed files, added the Fortran program QMCChem_dataset_test.f90 to start testing the QMCChem dataset. Wrote and tested Fortran code to import the test dataset.

This commit is contained in:
François Coppens 2021-02-12 12:04:21 +01:00
parent 1983b7883f
commit 1b3a1d9d22
7 changed files with 129 additions and 25 deletions

8
.gitignore vendored
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@ -1,5 +1,7 @@
*.o
*.mod
cppSherman-Morrison
fSherman-Morrison
.vscode
.vscode
cMaponiA3_test
fMaponiA3_test
QMCChem_dataset_test

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@ -7,38 +7,47 @@ CXXFLAGS = -O0 #-debug full -traceback
FFLAGS = -O0 #-debug full -traceback
# ARCH = -xCORE-AVX2
## Deps & objs for the C++ stuff
cppDEPS = cppmain.cpp SM_MaponiA3.cpp SM_MaponiA3.hpp Helpers.hpp
cppOBJ = cppmain.o SM_MaponiA3.o
## Deps & objs for C++ cMaponiA3_test
cMaponiA3_testDEP = cMaponiA3_test.cpp SM_MaponiA3.cpp SM_MaponiA3.hpp Helpers.hpp
cMaponiA3_testOBJ = cMaponiA3_test.o SM_MaponiA3.o
## Deps & objs for the Fortran stuff
fDEPS = fmain.f90 SM_MaponiA3_mod.f90
fOBJ = SM_MaponiA3.o SM_MaponiA3_mod.o fmain.o
fLIBS = -lstdc++
## Deps & objs for Fortran fMaponiA3_test
fMaponiA3_testDEP = fMaponiA3_test.f90 SM_MaponiA3_mod.f90
fMaponiA3_testOBJ = SM_MaponiA3.o SM_MaponiA3_mod.o fMaponiA3_test.o
fMaponiA3_testLIB = -lstdc++
## Compile recipes for C++ stuff
%.o: %.cpp $(cppDEPS)
## Deps & objs for Fortran QMCChem_dataset_test
QMCChem_dataset_testDEP = QMCChem_dataset_test.f90 SM_MaponiA3_mod.f90
QMCChem_dataset_testOBJ = SM_MaponiA3.o SM_MaponiA3_mod.o QMCChem_dataset_test.o
QMCChem_dataset_testLIB = -lstdc++
## Compile recipes for C++ cMaponiA3_test
%.o: %.cpp $(cMaponiA3_testDEP)
$(CXX) $(ARCH) $(CXXFLAGS) -c -o $@ $<
## Compile recepies for Fortran stuff
%.o: %.f90 $(fDEPS)
## Compile recepies for Fortran fMaponiA3_test
%.o: %.f90 $(fMaponiA3_testDEP)
$(FC) $(ARCH) $(FFLAGS) -c -o $@ $<
## Build tagets
.PHONY: all clean distclean
all: cppSherman-Morrison fSherman-Morrison
all: cMaponiA3_test fMaponiA3_test QMCChem_dataset_test
clean:
@rm -vf *.o *.mod
distclean: clean
@rm -vf cppSherman-Morrison fSherman-Morrison
@rm -vf cMaponiA3_test fMaponiA3_test QMCChem_dataset_test
## Linking the C++ example program
cppSherman-Morrison: $(cppOBJ)
cMaponiA3_test: $(cMaponiA3_testOBJ)
$(CXX) $(ARCH) $(CXXFLAGS) -o $@ $^
## Linking Fortran example program calling the C++ function 'Sherman_Morrison()'
fSherman-Morrison: $(fOBJ)
$(FC) $(ARCH) $(FFLAGS) $(fLIBS) -o $@ $^
fMaponiA3_test: $(fMaponiA3_testOBJ)
$(FC) $(ARCH) $(FFLAGS) $(fMaponiA3_testLIB) -o $@ $^
## Linking Fortran example program calling the C++ function 'Sherman_Morrison()'
QMCChem_dataset_test: $(QMCChem_dataset_testOBJ)
$(FC) $(ARCH) $(FFLAGS) $(QMCChem_dataset_testLIB) -o $@ $^

48
QMCChem_dataset_test.f90 Normal file
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@ -0,0 +1,48 @@
program QMCChem_dataset_test
use Sherman_Morrison, only : MaponiA3
use, intrinsic :: iso_c_binding, only : c_int, c_double
implicit none
integer :: i, j !! Iterators
integer :: cycle_id, dim, n_updates
integer(c_int), dimension(:), allocatable :: Updates_index
real(c_double), dimension(:,:), allocatable :: S, S_inv, Updates
character (len = 32) :: ignore
!! Start of reading the dataset from file
open(unit = 1000, file = "test.dataset.dat")
read(1000,*)
read(1000,*) ignore, cycle_id
read(1000,*) ignore, dim
read(1000,*) ignore,n_updates
allocate(Updates_index(n_updates), S(dim,dim), &
S_inv(dim,dim), Updates(dim,n_updates))
!! Read S and S_inv
read(1000,*)
do i=1,dim
do j=1,dim
read(1000,*) ignore, ignore, S(i,j), S_inv(i,j)
end do
end do
!! Read the updates Updates and Updates_index
do j=1,n_updates
read(1000,*) ignore, Updates_index(j)
do i=1,dim
read(1000,*) ignore, Updates(i,j)
end do
end do
read(1000,*) ignore
close(1000)
!! End of reading the dataset from file
!! Send S, S_inv and Updates to MaponiA3 algo
!
!! Test if computed S_inv is indeed the inverse of S
deallocate(S, S_inv, Updates, Updates_index)
end program

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@ -92,10 +92,11 @@ void MaponiA3(double *Slater0, double *Slater_inv, unsigned int M,
}
extern "C" {
void MaponiA3_f(double **linSlater0, double **linSlater_inv, unsigned int *Dim,
unsigned int *N_updates, double **linUpdates,
unsigned int **Updates_index) {
MaponiA3(*linSlater0, *linSlater_inv, *Dim, *N_updates, *linUpdates,
*Updates_index);
}
void MaponiA3_f(double **linSlater0, double **linSlater_inv, unsigned int *Dim,
unsigned int *N_updates, double **linUpdates,
unsigned int **Updates_index) {
MaponiA3(*linSlater0, *linSlater_inv, *Dim,
*N_updates, *linUpdates,
*Updates_index);
}
}

44
Utils_mod.f90 Normal file
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@ -0,0 +1,44 @@
module Utils
implicit none
contains
subroutine Read_dataset(filename, cycle_id, dim, n_updates &
S, S_inv, Updates_index, Updates)
character (len = 64), intent(in) :: filename
!! Start of reading the dataset from file
open(unit = 1000, file = "test.dataset.dat")
read(1000,*)
read(1000,*) ignore, cycle_id
read(1000,*) ignore, dim
read(1000,*) ignore,n_updates
allocate(Updates_index(n_updates), S(dim,dim), &
S_inv(dim,dim), Updates(dim,n_updates))
!! Read S and S_inv
read(1000,*)
do i=1,dim
do j=1,dim
read(1000,*) ignore, ignore, S(i,j), S_inv(i,j)
end do
end do
!! Read the updates Updates and Updates_index
do j=1,n_updates
read(1000,*) ignore, Updates_index(j)
do i=1,dim
read(1000,*) ignore, Updates(i,j)
end do
end do
read(1000,*) ignore
close(1000)
!! End of reading the dataset from file
end subroutine Read_dataset
end module Utils
end module Sherman_Morrison