diff --git a/scripts/ezfio_interface/qp_convert_output_to_ezfio.py b/scripts/ezfio_interface/qp_convert_output_to_ezfio.py index 400def37..0857f598 100755 --- a/scripts/ezfio_interface/qp_convert_output_to_ezfio.py +++ b/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): diff --git a/src/CAS_SD/CAS_SD.png b/src/CAS_SD/CAS_SD.png new file mode 100644 index 00000000..d7d4c3d2 Binary files /dev/null and b/src/CAS_SD/CAS_SD.png differ diff --git a/src/CISD_SC2_selected/CISD_SC2_selected.png b/src/CISD_SC2_selected/CISD_SC2_selected.png new file mode 100644 index 00000000..85fa072a Binary files /dev/null and b/src/CISD_SC2_selected/CISD_SC2_selected.png differ diff --git a/src/Electrons/NEEDED_CHILDREN_MODULES b/src/Electrons/NEEDED_CHILDREN_MODULES index 83260f86..d9eaf57c 100644 --- a/src/Electrons/NEEDED_CHILDREN_MODULES +++ b/src/Electrons/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -Output +Ezfio_files diff --git a/src/Electrons/README.rst b/src/Electrons/README.rst index e71a552d..affaac3b 100644 --- a/src/Electrons/README.rst +++ b/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 `_ +* `Ezfio_files `_ Documentation ============= diff --git a/src/Output/output.irp.f b/src/Ezfio_files/output.irp.f similarity index 96% rename from src/Output/output.irp.f rename to src/Ezfio_files/output.irp.f index 85f5cc0e..1a45e865 100644 --- a/src/Output/output.irp.f +++ b/src/Ezfio_files/output.irp.f @@ -20,8 +20,8 @@ BEGIN_SHELL [ /bin/bash ] ! Output file for $NAME END_DOC PROVIDE output_wall_time_0 output_cpu_time_0 ezfio_filename - integer :: getUnitAndOpen - call ezfio_set_output_empty(.False.) +! integer :: getUnitAndOpen +! call ezfio_set_output_empty(.False.) IRP_IF COARRAY if (this_image() == 1) then output_$NAME = 6 !getUnitAndOpen(trim(ezfio_filename)//'/output/'//'$NAME.rst','a') diff --git a/src/Full_CI/Full_CI.png b/src/Full_CI/Full_CI.png new file mode 100644 index 00000000..c4603535 Binary files /dev/null and b/src/Full_CI/Full_CI.png differ diff --git a/src/MRCC/MRCC.png b/src/MRCC/MRCC.png new file mode 100644 index 00000000..e5570c7c Binary files /dev/null and b/src/MRCC/MRCC.png differ diff --git a/src/Molden/Molden.png b/src/Molden/Molden.png new file mode 100644 index 00000000..b993bb3a Binary files /dev/null and b/src/Molden/Molden.png differ diff --git a/src/Molden/NEEDED_CHILDREN_MODULES b/src/Molden/NEEDED_CHILDREN_MODULES index b936db90..64795a92 100644 --- a/src/Molden/NEEDED_CHILDREN_MODULES +++ b/src/Molden/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -MOs +MOs Utils diff --git a/src/Molden/README.rst b/src/Molden/README.rst index 128a020a..b4630687 100644 --- a/src/Molden/README.rst +++ b/src/Molden/README.rst @@ -32,4 +32,5 @@ Needed Modules .. NEEDED_MODULES file. * `MOs `_ +* `Utils `_ diff --git a/src/MonoInts/NEEDED_CHILDREN_MODULES b/src/MonoInts/NEEDED_CHILDREN_MODULES index 31cf3c24..62dc97d3 100644 --- a/src/MonoInts/NEEDED_CHILDREN_MODULES +++ b/src/MonoInts/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -MOs Pseudo +MOs Pseudo Utils diff --git a/src/MonoInts/README.rst b/src/MonoInts/README.rst index 3e922a51..c5c8d2af 100644 --- a/src/MonoInts/README.rst +++ b/src/MonoInts/README.rst @@ -6,6 +6,7 @@ Needed Modules * `MOs `_ * `Pseudo `_ +* `Utils `_ Documentation ============= diff --git a/src/MonoInts/pot_mo_pseudo_ints.irp.f b/src/MonoInts/pot_mo_pseudo_ints.irp.f new file mode 100644 index 00000000..b6851f21 --- /dev/null +++ b/src/MonoInts/pot_mo_pseudo_ints.irp.f @@ -0,0 +1,32 @@ +BEGIN_PROVIDER [double precision, mo_pseudo_integral, (mo_tot_num_align,mo_tot_num)] + implicit none + integer :: i1,j1,i,j + double precision :: c_i1,c_j1 + BEGIN_DOC + ! interaction nuclear electron on the MO basis + END_DOC + + mo_pseudo_integral = 0.d0 + + if (.not.do_pseudo) then + return + endif + !$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 + diff --git a/src/NEEDED_MODULES b/src/NEEDED_MODULES index f933d925..a7123016 100644 --- a/src/NEEDED_MODULES +++ b/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 diff --git a/src/Nuclei/NEEDED_CHILDREN_MODULES b/src/Nuclei/NEEDED_CHILDREN_MODULES index 83260f86..d9eaf57c 100644 --- a/src/Nuclei/NEEDED_CHILDREN_MODULES +++ b/src/Nuclei/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -Output +Ezfio_files diff --git a/src/Nuclei/README.rst b/src/Nuclei/README.rst index aaad706d..12832785 100644 --- a/src/Nuclei/README.rst +++ b/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 `_ +* `Ezfio_files `_ Documentation ============= diff --git a/src/Output/ASSUMPTIONS.rst b/src/Output/ASSUMPTIONS.rst deleted file mode 100644 index e69de29b..00000000 diff --git a/src/Output/Makefile b/src/Output/Makefile deleted file mode 100644 index 06dc50ff..00000000 --- a/src/Output/Makefile +++ /dev/null @@ -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 diff --git a/src/Output/NEEDED_CHILDREN_MODULES b/src/Output/NEEDED_CHILDREN_MODULES deleted file mode 100644 index dcdb5f86..00000000 --- a/src/Output/NEEDED_CHILDREN_MODULES +++ /dev/null @@ -1 +0,0 @@ -Ezfio_files Utils diff --git a/src/Output/README.rst b/src/Output/README.rst deleted file mode 100644 index 5fe93f50..00000000 --- a/src/Output/README.rst +++ /dev/null @@ -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 `_ -* `Utils `_ - -Documentation -============= - -.. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. - -`output_cpu_time_0 `_ - Initial CPU and wall times when printing in the output files - -`output_wall_time_0 `_ - Initial CPU and wall times when printing in the output files - -`write_bool `_ - Write an logical value in output - -`write_double `_ - Write a double precision value in output - -`write_int `_ - Write an integer value in output - -`write_time `_ - Write a time stamp in the output for chronological reconstruction - - - diff --git a/src/Output/output.ezfio_config b/src/Output/output.ezfio_config deleted file mode 100644 index 9e90e610..00000000 --- a/src/Output/output.ezfio_config +++ /dev/null @@ -1,3 +0,0 @@ -output - empty logical - diff --git a/src/Pseudo/NEEDED_CHILDREN_MODULES b/src/Pseudo/NEEDED_CHILDREN_MODULES index f0a037a2..d9eaf57c 100644 --- a/src/Pseudo/NEEDED_CHILDREN_MODULES +++ b/src/Pseudo/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -Output Ezfio_files +Ezfio_files diff --git a/src/Pseudo/README.rst b/src/Pseudo/README.rst index a54a2d86..4d86052e 100644 --- a/src/Pseudo/README.rst +++ b/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 `_ * `Ezfio_files `_ diff --git a/src/Utils/README.rst b/src/Utils/README.rst index b36fb9c6..e36ab45e 100644 --- a/src/Utils/README.rst +++ b/src/Utils/README.rst @@ -260,10 +260,10 @@ Documentation `dble_fact `_ Undocumented -`dble_fact_odd `_ +`dble_fact_even `_ n!! -`dble_fact_peer `_ +`dble_fact_odd `_ n!! `dble_logfact `_ diff --git a/tests/unit_test/unit_test.py b/tests/unit_test/unit_test.py index 23e831ec..38de3815 100755 --- a/tests/unit_test/unit_test.py +++ b/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 #