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This commit is contained in:
Anthony Scemama 2018-12-18 17:13:54 +01:00
parent cea7813857
commit 536ac314b1
5 changed files with 136 additions and 121 deletions
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1
TODO
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@ -45,3 +45,4 @@
* Doc des executables * Doc des executables
* Il faut que le programme ait le meme nom que la subroutine * Il faut que le programme ait le meme nom que la subroutine
* EZFIO sans fork

3
src/tools/fcidump.irp.f
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@ -1,5 +1,8 @@
program fcidump program fcidump
implicit none implicit none
BEGIN_DOC
! Produce a FCIDUMP file
END_DOC
character*(128) :: output character*(128) :: output
integer :: i_unit_output,getUnitAndOpen integer :: i_unit_output,getUnitAndOpen
output=trim(ezfio_filename)//'.FCIDUMP' output=trim(ezfio_filename)//'.FCIDUMP'

3
src/tools/molden.irp.f
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@ -1,5 +1,8 @@
program print_mos program print_mos
implicit none implicit none
BEGIN_DOC
! Produce a Molden file
END_DOC
character*(128) :: output character*(128) :: output
integer :: i_unit_output,getUnitAndOpen integer :: i_unit_output,getUnitAndOpen
provide ezfio_filename provide ezfio_filename

4
src/tools/save_natorb.irp.f
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@ -1,4 +1,8 @@
program save_natorb program save_natorb
implicit none
BEGIN_DOC
! Save natural MOs into the EZFIO
END_DOC
read_wf = .True. read_wf = .True.
touch read_wf touch read_wf
call save_natural_mos call save_natural_mos

4
src/tools/save_ortho_mos.irp.f
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@ -1,4 +1,8 @@
program save_ortho_mos program save_ortho_mos
implicit none
BEGIN_DOC
! Save orthonormalized MOs in the EZFIO.
END_DOC
call orthonormalize_mos call orthonormalize_mos
call save_mos call save_mos
end end