Removed Output module

scripts/ezfio_interface/qp_convert_output_to_ezfio.py

@@ -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):

src/Electrons/NEEDED_CHILDREN_MODULES

@@ -1 +1 @@
-Output
+Ezfio_files

src/Electrons/README.rst

@@ -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
 =============

src/Ezfio_files/output.irp.f

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

src/Molden/NEEDED_CHILDREN_MODULES

@@ -1 +1 @@
-MOs
+MOs Utils

src/Molden/README.rst

@@ -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>`_
 

src/MonoInts/NEEDED_CHILDREN_MODULES

@@ -1 +1 @@
-MOs Pseudo
+MOs Pseudo Utils

src/MonoInts/README.rst

@@ -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
 =============

src/MonoInts/pot_mo_pseudo_ints.irp.f

@@ -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
+

src/NEEDED_MODULES

@@ -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

src/Nuclei/NEEDED_CHILDREN_MODULES

@@ -1 +1 @@
-Output
+Ezfio_files

src/Nuclei/README.rst

@@ -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
 =============

src/Output/Makefile

@@ -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

src/Output/NEEDED_CHILDREN_MODULES

@@ -1 +0,0 @@
-Ezfio_files Utils

src/Output/README.rst

@@ -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
-
-
-

src/Output/output.ezfio_config

@@ -1,3 +0,0 @@
-output
-  empty              logical
-

src/Pseudo/NEEDED_CHILDREN_MODULES

@@ -1 +1 @@
-Output Ezfio_files
+Ezfio_files

src/Pseudo/README.rst

@@ -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>`_
 

src/Utils/README.rst

@@ -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>`_

tests/unit_test/unit_test.py

@@ -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 #