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Changed code to treat the dataset as replacement updates, instead of additive updates. Before the updates are used to compute the inverse they are transformed accordingly.

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However, this breaks the 4x4 example in update cycle 8169.
This commit is contained in:
François Coppens 2021-03-12 12:38:50 +01:00
parent 4c7a567750
commit ef97b40196
5 changed files with 41 additions and 20 deletions
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16
Makefile
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@ -1,18 +1,18 @@
## Compilers ## Compilers
ARCH = ARCH =
H5CXX = h5c++ -std=gnu++11 CXX = icpc
CXX = g++ FC = ifort
FC = gfortran H5CXX = h5c++
## Compiler flags ## Compiler flags
H5CXXFLAGS = -O0 -g CXXFLAGS = -O0 -debug full -traceback
CXXFLAGS = -O0 -g FFLAGS = $(CXXFLAGS)
FFLAGS = -O0 -g H5CXXFLAGS = $(CXXFLAGS) -fPIC
FLIBS = -lstdc++
INCLUDE = -I $(INC_DIR)/ INCLUDE = -I $(INC_DIR)/
DEPS_CXX = $(OBJ_DIR)/SM_MaponiA3.o $(OBJ_DIR)/SM_Standard.o DEPS_CXX = $(OBJ_DIR)/SM_MaponiA3.o $(OBJ_DIR)/SM_Standard.o
DEPS_F = $(DEPS_CXX) $(OBJ_DIR)/SM_MaponiA3_mod.o $(OBJ_DIR)/Helpers_mod.o DEPS_F = $(DEPS_CXX) $(OBJ_DIR)/SM_MaponiA3_mod.o $(OBJ_DIR)/Helpers_mod.o
FLIBS = -lstdc++
SRC_DIR := src SRC_DIR := src
TST_DIR := tests TST_DIR := tests

20
octave-tests/QMCChem_dataset_test.m
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@ -17,4 +17,22 @@ printf("--------------------------------------\n")
printf("Determinant of S x S_inv : %f\n", det(S*S_inv)) printf("Determinant of S x S_inv : %f\n", det(S*S_inv))
printf("Trace of S x S_inv : %f\n", trace(S*S_inv)) printf("Trace of S x S_inv : %f\n", trace(S*S_inv))
printf("Norm of S x S_inv : %f\n", norm(S*S_inv)) printf("Norm of S x S_inv : %f\n", norm(S*S_inv))
printf("======================================\n")
cutoff = 1e-6;
printf("\n")
printf("Cutoff set to %e: S x S_inv = \n", cutoff)
printf(" -----------------------------------------\n")
dim = columns(S);
res=S*S_inv;
for i = 1:dim
for j = 1:dim
if (res(i,j) < cutoff)
res(i,j) = 0;
elseif (S(i,j)-1 < cutoff)
res(i,j) = 1;
endif
endfor
endfor
format free;
disp(res);
printf(" =========================================\n")

3
smvarsrc
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@ -1,3 +1,6 @@
#!/usr/bin/env bash #!/usr/bin/env bash
export HDF5_CXX=icpc
export HDF5_CXXLINKER=icpc
export PATH=$PWD/bin:$PATH export PATH=$PWD/bin:$PATH

5
src/det.irp.f
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@ -970,7 +970,7 @@ subroutine det_update_general(n,LDS,m,l,S,S_inv,d)
!DIR$ ASSUME (MOD(LDS,$IRP_ALIGN/8) == 0) !DIR$ ASSUME (MOD(LDS,$IRP_ALIGN/8) == 0)
!DIR$ ASSUME (n>150) !DIR$ ASSUME (n>150)
integer :: i,j,n4 integer :: i,j,n4
double precision :: zl double precision :: zl
!DIR$ NOPREFETCH !DIR$ NOPREFETCH
@ -1309,9 +1309,6 @@ END_PROVIDER
write(501,10007) write(501,10007)
write(502,10007) write(502,10007)
cycle_id = cycle_id + 1 cycle_id = cycle_id + 1
!close(501) !! Close file
!close(502) !! Close file
!stop
else else

17
tests/QMCChem_dataset_test.f90
View File

@ -6,7 +6,7 @@ program QMCChem_dataset_test
integer :: i, j, col !! Iterators integer :: i, j, col !! Iterators
integer :: cycle_id, dim, n_updates integer :: cycle_id, dim, n_updates
integer(c_int), dimension(:), allocatable :: Updates_index integer(c_int), dimension(:), allocatable :: Updates_index
real(c_double), dimension(:,:), allocatable :: Updates real(c_double), dimension(:,:), allocatable :: Updates, U
real(c_double), dimension(:,:), allocatable :: S, S_inv, S_inv_t real(c_double), dimension(:,:), allocatable :: S, S_inv, S_inv_t
call Read_dataset("datasets/update_cycle_8169.dat", & call Read_dataset("datasets/update_cycle_8169.dat", &
@ -17,7 +17,7 @@ program QMCChem_dataset_test
S_inv, & S_inv, &
Updates_index, & Updates_index, &
Updates) Updates)
allocate(S_inv_t(dim,dim)) allocate(S_inv_t(dim,dim), U(dim,n_updates))
!! Write current S and S_inv to file for check in Octave !! Write current S and S_inv to file for check in Octave
open(unit = 2000, file = "Slater_old.dat") open(unit = 2000, file = "Slater_old.dat")
@ -43,11 +43,13 @@ program QMCChem_dataset_test
end do end do
close(2000) close(2000)
!! Update S !! Update S & transform replacement updates 'Updates'
!! into additive updates 'U' to compute the inverse
do j=1,n_updates do j=1,n_updates
do i=1,dim do i=1,dim
col = Updates_index(j) col = Updates_index(j)
S(i,col) = S(i,col) + Updates(i,j) U(i,j) = Updates(i,j) - S(i,col)
S(i,col) = Updates(i,j)
end do end do
end do end do
@ -55,11 +57,12 @@ program QMCChem_dataset_test
!! S_inv needs to be transposed first before it !! S_inv needs to be transposed first before it
!! goes to MaponiA3 !! goes to MaponiA3
call Transpose(S_inv, S_inv_t, dim) call Transpose(S_inv, S_inv_t, dim)
call MaponiA3(S_inv_t, dim, n_updates, Updates, Updates_index) call MaponiA3(S_inv_t, dim, n_updates, U, Updates_index)
!! S_inv_t needs to be transposed back before we !! S_inv_t needs to be transposed back before it
!! can multiply it with S to test unity !! can be multiplied with S to test unity
call Transpose(S_inv_t, S_inv, dim) call Transpose(S_inv_t, S_inv, dim)
!! Write new S and S_inv to file for check in Octave !! Write new S and S_inv to file for check in Octave
open(unit = 4000, file = "Slater.dat") open(unit = 4000, file = "Slater.dat")
open(unit = 5000, file = "Slater_inv.dat") open(unit = 5000, file = "Slater_inv.dat")