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Merge pull request #15 from fmgjcoppens/replacement_updates

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Replacement updates
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François Coppens 2021-03-12 16:24:36 +01:00 committed by GitHub
commit a68554366c
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GPG Key ID: 4AEE18F83AFDEB23
9 changed files with 95 additions and 32 deletions
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16
Makefile
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@ -1,18 +1,18 @@
## Compilers
ARCH =
H5CXX = h5c++ -std=gnu++11
CXX = g++
FC = gfortran
ARCH =
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

32
datasets/update_cycle_8169_repl.dat Normal file
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@ -0,0 +1,32 @@
#START_PACKET
#CYCLE_ID: 8169
#SLATER_MATRIX_DIM: 4
#NUPDATES: 2
#SLATER_MATRIX: (i (outer), j (inner)), slater_matrix_alpha(i,j), ddet * slater_matrix_alpha_inv_det(i,j) / ddet
(01,01) 0.100000000000000E+01 0.100000000000000E+01
(01,02) 0.000000000000000E+00 0.100000000000000E+01
(01,03) 0.100000000000000E+01 -0.100000000000000E+01
(01,04) -0.100000000000000E+01 -0.100000000000000E+01
(02,01) 0.000000000000000E+00 -0.100000000000000E+01
(02,02) 0.100000000000000E+01 0.000000000000000E+00
(02,03) 0.100000000000000E+01 0.100000000000000E+01
(02,04) 0.000000000000000E+00 0.000000000000000E+00
(03,01) -0.100000000000000E+01 0.100000000000000E+01
(03,02) 0.000000000000000E+00 0.200000000000000E+01
(03,03) -0.100000000000000E+01 -0.200000000000000E+01
(03,04) 0.000000000000000E+00 -0.100000000000000E+01
(04,01) 0.100000000000000E+01 0.100000000000000E+01
(04,02) 0.100000000000000E+01 0.100000000000000E+01
(04,03) 0.100000000000000E+01 -0.100000000000000E+01
(04,04) 0.100000000000000E+01 0.000000000000000E+00
#COL_UPDATE_INDEX: 2
#COL_UPDATE_COMP_(01): 0.000000000000000E+00
#COL_UPDATE_COMP_(02): -1.000000000000000E+00
#COL_UPDATE_COMP_(03): 0.000000000000000E+00
#COL_UPDATE_COMP_(04): 1.000000000000000E+00
#COL_UPDATE_INDEX: 4
#COL_UPDATE_COMP_(01): -1.000000000000000E+00
#COL_UPDATE_COMP_(02): -1.000000000000000E+00
#COL_UPDATE_COMP_(03): 0.000000000000000E+00
#COL_UPDATE_COMP_(04): -1.000000000000000E+00
#END_PACKET

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("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")

3
smvarsrc
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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

9
src/SM_MaponiA3.cpp
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@ -17,7 +17,7 @@ void selectBestUpdate(unsigned int l, unsigned int N_updates,
breakdown = abs(1 + ylk[l][index][component]);
#ifdef DEBUG
cout << "Inside selectBestUpdate()" << endl;
cout << "breakdown = abs(1 + ylk[" << l << "][" << index << "][" << component << "])" << endl;
cout << "breakdown = abs(1 + ylk[" << l << "][" << index << "][" << component << "]) = " << breakdown << endl;
cout << endl;
#endif
if (breakdown > max) {
@ -69,7 +69,7 @@ void MaponiA3(double *Slater_inv, unsigned int Dim,
for (k = 1; k < N_updates + 1; k++) {
#ifdef DEBUG
cout << "Compute y0k: " << endl;
cout << "ylk[0][" << k << "][:]" << endl;
cout << "ylk[0][" << k << "][:]";
cout << endl;
#endif
for (i = 1; i < Dim + 1; i++) {
@ -78,6 +78,9 @@ void MaponiA3(double *Slater_inv, unsigned int Dim,
* Updates[(k-1)*Dim + (j-1)];
}
}
#ifdef DEBUG
showVector(ylk[0][k], Dim, "");
#endif
}
// Calculate the {y_{l,k}} from the {y_{0,k}}
@ -96,7 +99,7 @@ void MaponiA3(double *Slater_inv, unsigned int Dim,
#ifdef DEBUG
cout << "p[l+1] = " << p[l+1] << endl;
cout << "component = " << component << endl;
cout << "beta = 1 + ylk[" << l << "][" << p[l+1] << "][" << component << "]" << endl;
cout << "beta = 1 + ylk[" << l << "][" << p[l+1] << "][" << component << "] = " << beta << endl;
cout << endl;
#endif
if (fabs(beta) < 1e-6) {

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 (n>150)
integer :: i,j,n4
integer :: i,j,n4
double precision :: zl
!DIR$ NOPREFETCH
@ -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

21
tests/QMCChem_dataset_test.f90
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@ -6,10 +6,10 @@ 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", &
call Read_dataset("datasets/update_cycle_8169_repl.dat", &
cycle_id, &
dim, &
n_updates, &
@ -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")
@ -74,5 +77,5 @@ program QMCChem_dataset_test
close(4000)
close(5000)
deallocate(S, S_inv, S_inv_t, Updates, Updates_index)
deallocate(S, S_inv, S_inv_t, Updates, U, Updates_index)
end program

10
tests/test_external_h5.cpp
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@ -47,6 +47,9 @@ int test_cycle(H5File file, int cycle) {
double * updates = new double[nupdates*dim];
read_double(file, group + "/updates", updates);
double * u = new double[nupdates*dim];
/* Test */
#ifdef DEBUG
showMatrix(slater_matrix, dim, "OLD Slater");
@ -59,12 +62,13 @@ int test_cycle(H5File file, int cycle) {
for (j = 0; j < nupdates; j++) {
for (i = 0; i < dim; i++) {
col = col_update_index[j];
slater_matrix[i*dim + (col - 1)] += updates[i + j*dim];
u[i + j*dim] = updates[i + j*dim] - slater_matrix[i*dim + (col - 1)];
slater_matrix[i*dim + (col - 1)] = updates[i + j*dim];
}
}
//MaponiA3(slater_inverse, dim, nupdates, updates, col_update_index);
SM(slater_inverse, dim, nupdates, updates, col_update_index);
SM(slater_inverse, dim, nupdates, u, col_update_index);
#ifdef DEBUG
showMatrix(slater_matrix, dim, "NEW Slater");
@ -82,7 +86,7 @@ int test_cycle(H5File file, int cycle) {
showMatrix(res, dim, "Result");
#endif
delete [] res, updates, col_update_index,
delete [] res, updates, u, col_update_index,
slater_matrix, slater_inverse;
return ok;

11
tests/test_internal_h5.cpp
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@ -8,7 +8,7 @@
#include "Helpers.hpp"
using namespace H5;
//#define DEBUG
// #define DEBUG
const H5std_string FILE_NAME( "datasets.hdf5" );
@ -47,6 +47,8 @@ int test_cycle(H5File file, int cycle) {
double * updates = new double[nupdates*dim];
read_double(file, group + "/updates", updates);
double * u = new double[nupdates*dim];
/* Test */
#ifdef DEBUG
showMatrix(slater_matrix, dim, "OLD Slater");
@ -59,11 +61,12 @@ int test_cycle(H5File file, int cycle) {
for (j = 0; j < nupdates; j++) {
for (i = 0; i < dim; i++) {
col = col_update_index[j];
slater_matrix[i*dim + (col - 1)] += updates[i + j*dim];
u[i + j*dim] = updates[i + j*dim] - slater_matrix[i*dim + (col - 1)];
slater_matrix[i*dim + (col - 1)] = updates[i + j*dim];
}
}
MaponiA3(slater_inverse, dim, nupdates, updates, col_update_index);
MaponiA3(slater_inverse, dim, nupdates, u, col_update_index);
//SM(slater_inverse, dim, nupdates, updates, col_update_index);
#ifdef DEBUG
@ -82,7 +85,7 @@ int test_cycle(H5File file, int cycle) {
showMatrix(res, dim, "Result");
#endif
delete [] res, updates, col_update_index,
delete [] res, updates, u, col_update_index,
slater_matrix, slater_inverse;
return ok;