From 3205f83db06591f0f43e219d696250d0194ea6a0 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 20 Mar 2015 00:15:58 +0100 Subject: [PATCH] Added SVD test program --- src/Dets/det_svd.irp.f | 56 ++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 56 insertions(+) create mode 100644 src/Dets/det_svd.irp.f diff --git a/src/Dets/det_svd.irp.f b/src/Dets/det_svd.irp.f new file mode 100644 index 00000000..8365b42c --- /dev/null +++ b/src/Dets/det_svd.irp.f @@ -0,0 +1,56 @@ +program det_svd + implicit none + BEGIN_DOC +! Computes the SVD of the Alpha x Beta determinant coefficient matrix + END_DOC + integer :: i,j + + read_wf = .True. + TOUCH read_wf + + print *, 'SVD matrix before filling' + print *, '=========================' + print *, '' + print *, 'N_det = ', N_det + print *, 'N_det_alpha = ', N_det_alpha_unique + print *, 'N_det_beta = ', N_det_beta_unique + print *, '' + +! do i=1,N_det_alpha_unique +! do j=1,N_det_beta_unique +! print *, i,j,psi_svd_matrix(i,j,:) +! enddo +! enddo + + print *, '' + print *, 'Energy = ', ci_energy + print *, '' + + print *, psi_svd_coefs(1:20,1) + + call generate_all_alpha_beta_det_products + print *, '' + print *, 'Energy = ', ci_energy + print *, '' + + print *, 'SVD matrix after filling' + print *, '========================' + print *, '' + print *, 'N_det = ', N_det + print *, 'N_det_alpha = ', N_det_alpha_unique + print *, 'N_det_beta = ', N_det_beta_unique + print *, '' + +! do i=1,N_det_alpha_unique +! do j=1,N_det_beta_unique +! print *, i,j,psi_svd_matrix(i,j,:) +! enddo +! enddo + + print *, '' + print *, 'Energy = ', ci_energy + print *, '' + print *, psi_svd_coefs(1:20,1) +! call save_wavefunction + +end