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Added abproducts

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This commit is contained in:
Anthony Scemama 2021-06-08 15:40:54 +02:00
parent 0589635dc2
commit 08a66a51b5
4 changed files with 20 additions and 6 deletions
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13
devel/svdwf/ab_products.irp.f Normal file
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@ -0,0 +1,13 @@
program abproducts
implicit none
read_wf = .True.
TOUCH read_wf
call run
end
subroutine run
implicit none
call generate_all_alpha_beta_det_products
call diagonalize_ci
call save_wavefunction
end

4
devel/svdwf/buildpsi_diagSVDit_modif_v2.irp.f
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@ -106,8 +106,8 @@ subroutine run
deallocate( Vtref ) deallocate( Vtref )
! Truncated rank ! Truncated rank
n_selected = n_svd n_selected = 10 ! n_svd
call write_int(6,n_svd, 'Rank of psi') call write_int(6,n_selected, 'Rank of psi')
!________________________________________________________________________________________________________ !________________________________________________________________________________________________________

3
devel/trexio/LIB
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@ -1 +1,2 @@
-L/home/scemama/TREX/trexio/_install/lib -L/usr/lib/x86_64-linux-gnu/hdf5/serial -ltrexio -L/home/scemama/TREX/trexio/_install/lib -ltrexio

6
devel/trexio/export_trexio.irp.f
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@ -105,6 +105,9 @@ program export_trexio
rc = trexio_write_basis_prim_num(f, prim_num) rc = trexio_write_basis_prim_num(f, prim_num)
call check_success(rc) call check_success(rc)
rc = trexio_write_basis_shell_prim_num(f, shell_prim_num)
call check_success(rc)
double precision, allocatable :: factor(:) double precision, allocatable :: factor(:)
allocate(factor(shell_num)) allocate(factor(shell_num))
if (ao_normalized) then if (ao_normalized) then
@ -116,9 +119,6 @@ program export_trexio
call check_success(rc) call check_success(rc)
deallocate(factor) deallocate(factor)
rc = trexio_write_basis_prim_num(f, prim_num)
call check_success(rc)
rc = trexio_write_basis_prim_index(f, shell_prim_index) rc = trexio_write_basis_prim_index(f, shell_prim_index)
call check_success(rc) call check_success(rc)