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.

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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@ -1,18 +1,18 @@
## Compilers
ARCH =
H5CXX = h5c++ -std=gnu++11
CXX = g++
FC = gfortran
CXX = icpc
FC = ifort
H5CXX = h5c++
## Compiler flags
H5CXXFLAGS = -O0 -g
CXXFLAGS = -O0 -g
FFLAGS = -O0 -g
CXXFLAGS = -O0 -debug full -traceback
FFLAGS = $(CXXFLAGS)
H5CXXFLAGS = $(CXXFLAGS) -fPIC
FLIBS = -lstdc++
INCLUDE = -I $(INC_DIR)/
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
FLIBS = -lstdc++
SRC_DIR := src
TST_DIR := tests

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@ -17,4 +17,22 @@ printf("--------------------------------------\n")
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("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")

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

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@ -1309,9 +1309,6 @@ END_PROVIDER
write(501,10007)
write(502,10007)
cycle_id = cycle_id + 1
!close(501) !! Close file
!close(502) !! Close file
!stop
else

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