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Code Issues Releases Wiki Activity

Removed Output module

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This commit is contained in:
Anthony Scemama 2015-05-11 19:41:56 +02:00
parent 3d91adf84b
commit e438d8582b
26 changed files with 48 additions and 87 deletions
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2
scripts/ezfio_interface/qp_convert_output_to_ezfio.py
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@ -273,7 +273,7 @@ def write_ezfio(res, filename):
# \_| |___/\___|\__,_|\__,_|\___/
#
ezfio.set_pseudo_integrals_do_pseudo(False)
ezfio.set_pseudo_do_pseudo(False)
def get_full_path(file_path):

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2
src/Electrons/NEEDED_CHILDREN_MODULES
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@ -1 +1 @@
Output
Ezfio_files

2
src/Electrons/README.rst
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@ -24,7 +24,7 @@ Needed Modules
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
Documentation
=============

4
src/Output/output.irp.f → src/Ezfio_files/output.irp.f
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@ -20,8 +20,8 @@ BEGIN_SHELL [ /bin/bash ]
! Output file for $NAME
END_DOC
PROVIDE output_wall_time_0 output_cpu_time_0 ezfio_filename
integer :: getUnitAndOpen
call ezfio_set_output_empty(.False.)
! integer :: getUnitAndOpen
! call ezfio_set_output_empty(.False.)
IRP_IF COARRAY
if (this_image() == 1) then
output_$NAME = 6 !getUnitAndOpen(trim(ezfio_filename)//'/output/'//'$NAME.rst','a')

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2
src/Molden/NEEDED_CHILDREN_MODULES
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@ -1 +1 @@
MOs
MOs Utils

1
src/Molden/README.rst
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@ -32,4 +32,5 @@ Needed Modules
.. NEEDED_MODULES file.
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_

2
src/MonoInts/NEEDED_CHILDREN_MODULES
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@ -1 +1 @@
MOs Pseudo
MOs Pseudo Utils

1
src/MonoInts/README.rst
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@ -6,6 +6,7 @@ Needed Modules
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
* `Pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo>`_
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
Documentation
=============

32
src/MonoInts/pot_mo_pseudo_ints.irp.f Normal file
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@ -0,0 +1,32 @@
BEGIN_PROVIDER [double precision, mo_pseudo_integral, (mo_tot_num_align,mo_tot_num)]
implicit none
integer :: i1,j1,i,j
double precision :: c_i1,c_j1
BEGIN_DOC
! interaction nuclear electron on the MO basis
END_DOC
mo_pseudo_integral = 0.d0
if (.not.do_pseudo) then
return
endif
!$OMP PARALLEL DO DEFAULT(none) &
!$OMP PRIVATE(i,j,i1,j1,c_j1,c_i1) &
!$OMP SHARED(mo_tot_num,ao_num,mo_coef, &
!$OMP mo_pseudo_integral, ao_pseudo_integral)
do i = 1, mo_tot_num
do j = 1, mo_tot_num
do i1 = 1,ao_num
c_i1 = mo_coef(i1,i)
do j1 = 1,ao_num
c_j1 = c_i1*mo_coef(j1,j)
mo_pseudo_integral(j,i) = mo_pseudo_integral(j,i) + &
c_j1 * ao_pseudo_integral(j1,i1)
enddo
enddo
enddo
enddo
!$OMP END PARALLEL DO
END_PROVIDER

2
src/NEEDED_MODULES
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@ -1 +1 @@
AOs Bielec_integrals Bitmask CID CID_SC2_selected CID_selected CIS CISD CISD_selected CISD_SC2_selected Determinants Electrons Ezfio_files Full_CI Generators_full Hartree_Fock MOGuess MonoInts MOs MP2 Nuclei Output Selectors_full Utils Molden FCIdump Generators_CAS CAS_SD DDCI_selected MRCC Pseudo
AOs Bielec_integrals Bitmask CAS_SD CID CID_SC2_selected CID_selected CIS CISD CISD_SC2_selected CISD_selected DDCI_selected Determinants Electrons Ezfio_files FCIdump Full_CI Generators_CAS Generators_full Hartree_Fock MOGuess Molden MonoInts MOs MP2 MRCC Nuclei Pseudo Selectors_full Utils

2
src/Nuclei/NEEDED_CHILDREN_MODULES
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@ -1 +1 @@
Output
Ezfio_files

2
src/Nuclei/README.rst
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@ -12,7 +12,7 @@ Needed Modules
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
Documentation
=============

0
src/Output/ASSUMPTIONS.rst
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6
src/Output/Makefile
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@ -1,6 +0,0 @@
# Define here all new external source files and objects.Don't forget to prefix the
# object files with IRPF90_temp/
SRC=
OBJ=
include $(QPACKAGE_ROOT)/src/Makefile.common

1
src/Output/NEEDED_CHILDREN_MODULES
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@ -1 +0,0 @@
Ezfio_files Utils

62
src/Output/README.rst
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@ -1,62 +0,0 @@
=============
Output Module
=============
This module deals with the program I/O in log files.
All output should be printed using routines present in this module.
Needed Modules
==============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
Documentation
=============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
`output_cpu_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Output/output.irp.f#L2>`_
Initial CPU and wall times when printing in the output files
`output_wall_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Output/output.irp.f#L1>`_
Initial CPU and wall times when printing in the output files
`write_bool <http://github.com/LCPQ/quantum_package/tree/master/src/Output/output.irp.f#L88>`_
Write an logical value in output
`write_double <http://github.com/LCPQ/quantum_package/tree/master/src/Output/output.irp.f#L58>`_
Write a double precision value in output
`write_int <http://github.com/LCPQ/quantum_package/tree/master/src/Output/output.irp.f#L73>`_
Write an integer value in output
`write_time <http://github.com/LCPQ/quantum_package/tree/master/src/Output/output.irp.f#L42>`_
Write a time stamp in the output for chronological reconstruction

3
src/Output/output.ezfio_config
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@ -1,3 +0,0 @@
output
empty logical

2
src/Pseudo/NEEDED_CHILDREN_MODULES
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@ -1 +1 @@
Output Ezfio_files
Ezfio_files

1
src/Pseudo/README.rst
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@ -16,6 +16,5 @@ Needed Modules
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_

4
src/Utils/README.rst
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@ -260,10 +260,10 @@ Documentation
`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L138>`_
Undocumented
`dble_fact_odd <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L176>`_
`dble_fact_even <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L155>`_
n!!
`dble_fact_peer <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L155>`_
`dble_fact_odd <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L176>`_
n!!
`dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L210>`_

2
tests/unit_test/unit_test.py
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@ -199,7 +199,7 @@ def run_hf(geo, basis, mult=1, pseudo=False, remove_after_sucess=True):
ezfio.hartree_fock_thresh_scf = 1.e-10
ezfio.hartree_fock_n_it_scf_max = 100
ezfio.pseudo_integrals_do_pseudo = pseudo
ezfio.pseudo_do_pseudo = pseudo
# ~#~#~ #
# R u n #