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Start writing trexio file

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This commit is contained in:
Anthony Scemama 2021-05-05 17:15:14 +02:00
parent c3890acae7
commit 5fcb287955
8 changed files with 2177 additions and 0 deletions
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8
devel/mpn/generate_fci.irp.f
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@ -40,7 +40,11 @@ subroutine generate_fci_space
endif
t = ior(u,u-1)
t1 = t+1
IRP_IF WITHOUT_TRAILZ
t2 = shiftr((iand(not(t),t1)-1), popcnt(ieor(u,u-1)))
IRP_ELSE
t2 = shiftr((iand(not(t),t1)-1), trailz(u)+1)
IRP_ENDIF
u = ior(t1,t2)
enddo
@ -59,7 +63,11 @@ subroutine generate_fci_space
endif
t = ior(u,u-1)
t1 = t+1
IRP_IF WITHOUT_TRAILZ
t2 = shiftr((iand(not(t),t1)-1), popcnt(ieor(u,u-1)))
IRP_ELSE
t2 = shiftr((iand(not(t),t1)-1), trailz(u)+1)
IRP_ENDIF
u = ior(t1,t2)
enddo

6
devel/trexio/EZFIO.cfg Normal file
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@ -0,0 +1,6 @@
[backend]
type: integer
doc: Back-end used in TREXIO. 0: HDF5, 1:Text
interface: ezfio, ocaml, provider
default: 0

2
devel/trexio/LIB Normal file
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@ -0,0 +1,2 @@
-ltrexio

2
devel/trexio/NEED Normal file
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@ -0,0 +1,2 @@
ezfio_files
hartree_fock

4
devel/trexio/README.rst Normal file
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@ -0,0 +1,4 @@
======
trexio
======

18
devel/trexio/export_trexio.irp.f Normal file
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@ -0,0 +1,18 @@
program trexio
use trexio
implicit none
BEGIN_DOC
! Exports the wave function in TREXIO format
END_DOC
integer(8) :: trexio_file
integer :: rc
character*(256) :: filename
filename = trim(ezfio_work_dir)//'/trexio.h5'
! Electrons
end
! -*- mode: f90 -*-

8
devel/trexio/trexio.irp.f Normal file
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@ -0,0 +1,8 @@
BEGIN_PROVIDER [ character*(1024), trexio_filename ]
implicit none
BEGIN_DOC
! Name of the TREXIO file
END_DOC
filename = trim(ezfio_work_dir)//'/trexio.h5'
END_PROVIDER

2129
devel/trexio/trexio_f.f90 Normal file
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