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This commit is contained in:
Anthony Scemama 2024-12-13 16:08:03 +01:00
parent 73a1603138
commit f72973b32f
2 changed files with 58 additions and 21 deletions
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10
.github/workflows/test-build.yml vendored
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@ -45,8 +45,8 @@ jobs:
if: failure() if: failure()
uses: actions/upload-artifact@v4 uses: actions/upload-artifact@v4
with: with:
name: test-report-ubuntu name: qmckl-standard
path: test-suite.log path: _build/test-suite.log
- name: Dist test - name: Dist test
run: make distcheck run: make distcheck
@ -105,7 +105,7 @@ jobs:
if: failure() if: failure()
uses: actions/upload-artifact@v4 uses: actions/upload-artifact@v4
with: with:
name: test-report-ubuntu-debug name: qmckl-debug
path: _build_debug/test-suite.log path: _build_debug/test-suite.log
hpc: hpc:
@ -144,7 +144,7 @@ jobs:
if: failure() if: failure()
uses: actions/upload-artifact@v4 uses: actions/upload-artifact@v4
with: with:
name: test-report-ubuntu-debug name: qmckl-hpc
path: _build_hpc/test-suite.log path: _build_hpc/test-suite.log
macos: macos:
@ -189,6 +189,6 @@ jobs:
if: failure() if: failure()
uses: actions/upload-artifact@v4 uses: actions/upload-artifact@v4
with: with:
name: test-report-macos-x86 name: qmckl-macos-x86
path: _build_hpc/test-suite.log path: _build_hpc/test-suite.log

69
org/qmckl_jastrow_champ.org
View File

@ -2859,7 +2859,7 @@ assert(qmckl_electron_provided(context));
printf("ee_distance_rescaled_gl\n"); printf("ee_distance_rescaled_gl\n");
double fd[walk_num][elec_num][elec_num][4]; double fd[walk_num][elec_num][elec_num][4];
double delta_x = 0.0001; double delta_x = 0.001;
// Finite difference coefficients for gradients // Finite difference coefficients for gradients
double coef[9] = { 1.0/280.0, -4.0/105.0, 1.0/5.0, -4.0/5.0, 0.0, 4.0/5.0, -1.0/5.0, 4.0/105.0, -1.0/280.0 }; double coef[9] = { 1.0/280.0, -4.0/105.0, 1.0/5.0, -4.0/5.0, 0.0, 4.0/5.0, -1.0/5.0, 4.0/105.0, -1.0/280.0 };
@ -2953,14 +2953,20 @@ assert(qmckl_electron_provided(context));
for (int i = 0; i < elec_num; i++) { for (int i = 0; i < elec_num; i++) {
for (int j = 0; j < elec_num; j++) { for (int j = 0; j < elec_num; j++) {
for (int k = 0; k < 3; k++){ for (int k = 0; k < 3; k++){
// printf("%.10f\t", fd[nw][i][j][k]); if (fabs(fd[nw][i][j][k] - ee_distance_rescaled_gl[nw][i][j][k]) > 1.e-12) {
// printf("%.10f\n", ee_distance_rescaled_gl[nw][i][j][k]); printf("nw=%d i=%d j=%d k=%d\n", nw, i, j, k);
printf("fd =%f\n", fd[nw][i][j][k]);
printf("ee_distance_rescaled_gl=%f\n", ee_distance_rescaled_gl[nw][i][j][k]);
}
assert(fabs(fd[nw][i][j][k] - ee_distance_rescaled_gl[nw][i][j][k]) < 1.e-8); assert(fabs(fd[nw][i][j][k] - ee_distance_rescaled_gl[nw][i][j][k]) < 1.e-8);
} }
int k=3; int k=3;
if (i != j) { if (i != j) {
// printf("%.10f\t", fd[nw][i][j][k]); if (fabs(fd[nw][i][j][k] - ee_distance_rescaled_gl[nw][i][j][k]) > 1.e-12) {
// printf("%.10f\n", ee_distance_rescaled_gl[nw][i][j][k]); printf("nw=%d i=%d j=%d k=%d\n", nw, i, j, k);
printf("fd =%f\n", fd[nw][i][j][k]);
printf("ee_distance_rescaled_gl=%f\n", ee_distance_rescaled_gl[nw][i][j][k]);
}
assert(fabs(fd[nw][i][j][k] - ee_distance_rescaled_gl[nw][i][j][k]) < 1.e-6); assert(fabs(fd[nw][i][j][k] - ee_distance_rescaled_gl[nw][i][j][k]) < 1.e-6);
} }
} }
@ -2988,7 +2994,12 @@ assert(qmckl_electron_provided(context));
&(ee_distance_rescaled_gl_hpc[0])); &(ee_distance_rescaled_gl_hpc[0]));
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
for (int i = 0; i < walk_num*nucl_num*elec_num*4; i++) { for (int64_t i = 0; i < walk_num*nucl_num*elec_num*4; i++) {
if (fabs(ee_distance_rescaled_gl_hpc[i] - ee_distance_rescaled_gl_doc[i]) > 1.e-12) {
printf("i=%ld\n", i);
printf("ee_distance_rescaled_gl_doc=%f\n", ee_distance_rescaled_gl_doc[i]);
printf("ee_distance_rescaled_gl_hpc=%f\n", ee_distance_rescaled_gl_hpc[i]);
}
assert(fabs(ee_distance_rescaled_gl_doc[i] - ee_distance_rescaled_gl_hpc[i]) < 1.e-8); assert(fabs(ee_distance_rescaled_gl_doc[i] - ee_distance_rescaled_gl_hpc[i]) < 1.e-8);
} }
} }
@ -3543,6 +3554,11 @@ assert(qmckl_jastrow_champ_provided(context));
assert (rc == QMCKL_SUCCESS); assert (rc == QMCKL_SUCCESS);
for (int64_t i = 0; i < walk_num; i++) { for (int64_t i = 0; i < walk_num; i++) {
if (fabs(factor_ee_doc[i] - factor_ee_hpc[i]) > 1.e-12) {
printf("i=%ld\n", i);
printf("factor_ee_doc=%f\n", factor_ee_doc[i]);
printf("factor_ee_hpc=%f\n", factor_ee_hpc[i]);
}
assert(fabs(factor_ee_doc[i] - factor_ee_hpc[i]) < 1.e-8); assert(fabs(factor_ee_doc[i] - factor_ee_hpc[i]) < 1.e-8);
} }
} }
@ -4159,7 +4175,7 @@ assert(qmckl_jastrow_champ_provided(context));
{ {
printf("factor_ee_gl\n"); printf("factor_ee_gl\n");
double fd[walk_num][4][elec_num]; double fd[walk_num][4][elec_num];
double delta_x = 0.0001; double delta_x = 0.001;
// Finite difference coefficients for gradients // Finite difference coefficients for gradients
double coef[9] = { 1.0/280.0, -4.0/105.0, 1.0/5.0, -4.0/5.0, 0.0, 4.0/5.0, -1.0/5.0, 4.0/105.0, -1.0/280.0 }; double coef[9] = { 1.0/280.0, -4.0/105.0, 1.0/5.0, -4.0/5.0, 0.0, 4.0/5.0, -1.0/5.0, 4.0/105.0, -1.0/280.0 };
@ -4248,14 +4264,20 @@ assert(qmckl_jastrow_champ_provided(context));
for (int nw = 0; nw < walk_num; nw++){ for (int nw = 0; nw < walk_num; nw++){
for (int i = 0; i < elec_num; i++) { for (int i = 0; i < elec_num; i++) {
for (int k = 0; k < 3; k++){ for (int k = 0; k < 3; k++){
printf("%.10f\t", fd[nw][k][i]); if (fabs(fd[nw][k][i] - factor_ee_gl[nw][k][i]) > 1.e-12) {
printf("%.10f\n", factor_ee_gl[nw][k][i]); printf("nw=%d i=%d k=%d\n", nw, i, k);
printf("fd=%f factor_ee_gl=%f\n", fd[nw][k][i], factor_ee_gl[nw][k][i]);
}
assert(fabs(fd[nw][k][i] - factor_ee_gl[nw][k][i]) < 1.e-8); assert(fabs(fd[nw][k][i] - factor_ee_gl[nw][k][i]) < 1.e-8);
} }
int k=3; int k=3;
if (fabs(fd[nw][k][i] - factor_ee_gl[nw][k][i]) > 1.e-12) {
printf("nw=%d i=%d k=%d\n", nw, i, k);
printf("fd=%f factor_ee_gl=%f\n", fd[nw][k][i], factor_ee_gl[nw][k][i]);
}
printf("%.10f\t", fd[nw][k][i]); printf("%.10f\t", fd[nw][k][i]);
printf("%.10f\n", factor_ee_gl[nw][k][i]); printf("%.10f\n", factor_ee_gl[nw][k][i]);
assert(fabs(fd[nw][k][i] - factor_ee_gl[nw][k][i]) < 2.e-5); assert(fabs(fd[nw][k][i] - factor_ee_gl[nw][k][i]) < 1.e-5);
} }
} }
printf("OK\n"); printf("OK\n");
@ -4309,7 +4331,9 @@ assert(qmckl_jastrow_champ_provided(context));
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
for (int64_t i = 0 ; i < walk_num*4*elec_num ; i++) { for (int64_t i = 0 ; i < walk_num*4*elec_num ; i++) {
printf("%ld %f %f\n", i, factor_ee_gl_hpc[i], factor_ee_gl_doc[i]); if (fabs(factor_ee_gl_hpc[i] - factor_ee_gl_doc[i]) > 1.e-12) {
printf("i=%ld\nfactor_ee_gl_hpc=%f\nfactor_ee_gl_doc=%f\n", i, factor_ee_gl_hpc[i], factor_ee_gl_doc[i]);
}
assert(fabs(factor_ee_gl_hpc[i] - factor_ee_gl_doc[i]) < 1.e-8); assert(fabs(factor_ee_gl_hpc[i] - factor_ee_gl_doc[i]) < 1.e-8);
} }
} }
@ -5002,6 +5026,9 @@ assert(fabs(en_distance_rescaled[0][0][6] - 0.4726452953409436) < 1.e-12);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
for (int64_t i=0 ; i<walk_num*nucl_num*elec_num ; ++i) { for (int64_t i=0 ; i<walk_num*nucl_num*elec_num ; ++i) {
if (fabs(en_distance_rescaled_doc[i] - en_distance_rescaled_hpc[i]) > 1.e-12) {
printf("i = %ld, doc = %e, hpc = %e\n", i, en_distance_rescaled_doc[i], en_distance_rescaled_hpc[i]);
}
assert(fabs(en_distance_rescaled_doc[i] - en_distance_rescaled_hpc[i]) < 1.e-8); assert(fabs(en_distance_rescaled_doc[i] - en_distance_rescaled_hpc[i]) < 1.e-8);
} }
} }
@ -5391,7 +5418,7 @@ assert(qmckl_electron_provided(context));
printf("en_distance_rescaled_gl\n"); printf("en_distance_rescaled_gl\n");
double fd[walk_num][nucl_num][elec_num][4]; double fd[walk_num][nucl_num][elec_num][4];
double delta_x = 0.0001; double delta_x = 0.001;
// Finite difference coefficients for gradients // Finite difference coefficients for gradients
double coef[9] = { 1.0/280.0, -4.0/105.0, 1.0/5.0, -4.0/5.0, 0.0, 4.0/5.0, -1.0/5.0, 4.0/105.0, -1.0/280.0 }; double coef[9] = { 1.0/280.0, -4.0/105.0, 1.0/5.0, -4.0/5.0, 0.0, 4.0/5.0, -1.0/5.0, 4.0/105.0, -1.0/280.0 };
@ -6543,7 +6570,7 @@ assert(qmckl_jastrow_champ_provided(context));
{ {
printf("factor_en_gl\n"); printf("factor_en_gl\n");
double fd[walk_num][4][elec_num]; double fd[walk_num][4][elec_num];
double delta_x = 0.0001; double delta_x = 0.001;
// Finite difference coefficients for gradients // Finite difference coefficients for gradients
double coef[9] = { 1.0/280.0, -4.0/105.0, 1.0/5.0, -4.0/5.0, 0.0, 4.0/5.0, -1.0/5.0, 4.0/105.0, -1.0/280.0 }; double coef[9] = { 1.0/280.0, -4.0/105.0, 1.0/5.0, -4.0/5.0, 0.0, 4.0/5.0, -1.0/5.0, 4.0/105.0, -1.0/280.0 };
@ -6675,6 +6702,9 @@ assert(qmckl_jastrow_champ_provided(context));
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
for (int64_t i = 0; i < walk_num*4*elec_num; i++) { for (int64_t i = 0; i < walk_num*4*elec_num; i++) {
if (fabs(factor_en_gl_doc[i] - factor_en_gl_hpc[i]) > 1.e-12) {
printf("i=%ld doc=%f hpc=%f\n", i, factor_en_gl_doc[i], factor_en_gl_hpc[i]);
}
assert(fabs(factor_en_gl_doc[i] - factor_en_gl_hpc[i]) < 1.e-8); assert(fabs(factor_en_gl_doc[i] - factor_en_gl_hpc[i]) < 1.e-8);
} }
} }
@ -7852,8 +7882,10 @@ assert(qmckl_electron_provided(context));
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
for (int64_t i = 0; i < walk_num*(cord_num + 1)*elec_num*4*elec_num; i++) { for (int64_t i = 0; i < walk_num*(cord_num + 1)*elec_num*4*elec_num; i++) {
printf("i = %ld, doc = %e, hpc = %e\n", i, een_rescaled_e_gl_doc[i], een_rescaled_e_gl_hpc[i]); if (fabs(een_rescaled_e_gl_doc[i] - een_rescaled_e_gl_hpc[i]) > 1.e-12) {
assert(fabs(een_rescaled_e_gl_doc[i] - een_rescaled_e_gl_hpc[i]) < 1.e-10); printf("i = %ld, doc = %f, hpc = %f\n", i, een_rescaled_e_gl_doc[i], een_rescaled_e_gl_hpc[i]);
}
assert(fabs(een_rescaled_e_gl_doc[i] - een_rescaled_e_gl_hpc[i]) < 1.e-8);
} }
} }
@ -7865,7 +7897,7 @@ assert(qmckl_electron_provided(context));
double fd[walk_num][cord_num+1][elec_num][4][elec_num]; double fd[walk_num][cord_num+1][elec_num][4][elec_num];
double delta_x = 0.01; double delta_x = 0.001;
// Finite difference coefficients for gradients // Finite difference coefficients for gradients
double coef[9] = { 1.0/280.0, -4.0/105.0, 1.0/5.0, -4.0/5.0, 0.0, 4.0/5.0, -1.0/5.0, 4.0/105.0, -1.0/280.0 }; double coef[9] = { 1.0/280.0, -4.0/105.0, 1.0/5.0, -4.0/5.0, 0.0, 4.0/5.0, -1.0/5.0, 4.0/105.0, -1.0/280.0 };
@ -11762,6 +11794,11 @@ TODO
factor_een_gl_hpc); factor_een_gl_hpc);
for (int64_t i = 0; i < walk_num*4*elec_num; ++i) { for (int64_t i = 0; i < walk_num*4*elec_num; ++i) {
if (fabs(factor_een_gl_doc[i] - factor_een_gl_hpc[i]) > 1e-12) {
printf("i = %ld\n", i);
printf("factor_een_gl_doc = %20.15e\n", factor_een_gl_doc[i]);
printf("factor_een_gl_hpc = %20.15e\n", factor_een_gl_hpc[i]);
}
assert(fabs(factor_een_gl_doc[i] - factor_een_gl_hpc[i]) < 1e-8); assert(fabs(factor_een_gl_doc[i] - factor_een_gl_hpc[i]) < 1e-8);
} }
} }