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Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf

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This commit is contained in:
Anthony Scemama 2021-02-17 18:06:21 +01:00
commit 832424aafa
3 changed files with 4 additions and 4 deletions
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2
src/csf/tree_utils.h
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@ -22,7 +22,7 @@ struct bin_tree {
int NBF;
};
#include "/usr/include/x86_64-linux-gnu/cblas.h"
#include "/export/apps/pgi/linux86-64/18.10/include/cblas.h"
#define MAX_SOMO 32

2
src/davidson/diagonalization_h_dressed.irp.f
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@ -119,7 +119,7 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia
include 'constants.include.F'
N_st_diag = N_st_diag_in
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, S, y, S_d, h, lambda
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, y, h, lambda
if (N_st_diag*3 > sze) then
print *, 'error in Davidson :'
print *, 'Increase n_det_max_full to ', N_st_diag*3

4
src/davidson/diagonalization_hcsf_dressed.irp.f
View File

@ -117,7 +117,7 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
include 'constants.include.F'
N_st_diag = N_st_diag_in
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, S, y, S_d, h, lambda
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, y, h, lambda
if (N_st_diag*3 > sze) then
print *, 'error in Davidson :'
print *, 'Increase n_det_max_full to ', N_st_diag*3
@ -231,7 +231,7 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
8, fd_w, .False., ptr_w)
call c_f_pointer(ptr_w, W_csf, (/sze_csf,N_st_diag*itermax/))
else
allocate(W(sze,N_st_diag),W_csf(sze_csf,N_st_diag*itermax),)
allocate(W(sze,N_st_diag),W_csf(sze_csf,N_st_diag*itermax))
endif
allocate( &