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https://github.com/LCPQ/quantum_package
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Move do_pseudo
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@ -335,4 +335,4 @@ if __name__ == "__main__":
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ezfio.pseudo_pseudo_n_kl = zip(*n_kl)
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ezfio.pseudo_pseudo_dz_kl = zip(*dz_kl)
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ezfio.pseudo_integrals_do_pseudo = True
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ezfio.pseudo_do_pseudo = True
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@ -1,6 +0,0 @@
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[do_pseudo]
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type: logical
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doc: Using pseudo potential integral of not
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interface: input
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default: False
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@ -1,6 +1,6 @@
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# Define here all new external source files and objects.Don't forget to prefix the
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# object files with IRPF90_temp/
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SRC=
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OBJ=
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SRC=pseudopot.f90
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OBJ=IRPF90_temp/pseudopot.o
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include $(QPACKAGE_ROOT)/src/Makefile.common
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include $(QPACKAGE_ROOT)/src/Makefile.common
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@ -1 +1 @@
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MOs Pseudo_integrals
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MOs Pseudo
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@ -110,3 +110,110 @@ END_PROVIDER
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deallocate(n_k_dump,v_k_dump, dz_k_dump)
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, pseudo_integral_non_local, (ao_num_align,ao_num)]
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implicit none
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BEGIN_DOC
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! Local pseudo-potential
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END_DOC
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double precision :: alpha, beta, gama, delta
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integer :: num_A,num_B
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double precision :: A_center(3),B_center(3),C_center(3)
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integer :: power_A(3),power_B(3)
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integer :: i,j,k,l,n_pt_in,m
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double precision :: Vloc, Vpseudo
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double precision :: cpu_1, cpu_2, wall_1, wall_2, wall_0
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integer :: thread_num
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pseudo_integral_non_local = 0.d0
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!! Dump array
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integer, allocatable :: n_kl_dump(:,:)
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double precision, allocatable :: v_kl_dump(:,:), dz_kl_dump(:,:)
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allocate(n_kl_dump(pseudo_kmax,0:pseudo_lmax), v_kl_dump(pseudo_kmax,0:pseudo_lmax), dz_kl_dump(pseudo_kmax,0:pseudo_lmax))
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! _
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! / _. | _ |
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! \_ (_| | (_ |_| |
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!
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write(output_monoints,*) 'Providing the nuclear electron pseudo integrals '
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call wall_time(wall_1)
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call cpu_time(cpu_1)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B, &
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!$OMP num_A,num_B,Z,c,n_pt_in, &
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!$OMP n_kl_dump, v_kl_dump, dz_kl_dump, &
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!$OMP wall_0,wall_2,thread_num, output_monoints) &
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!$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp, &
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!$OMP pseudo_integral_non_local,nucl_num,nucl_charge, &
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!$OMP pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_n_kl, pseudo_v_kl, pseudo_dz_kl, &
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!$OMP wall_1)
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!$OMP DO SCHEDULE (guided)
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do j = 1, ao_num
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num_A = ao_nucl(j)
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power_A(1:3)= ao_power(j,1:3)
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A_center(1:3) = nucl_coord(num_A,1:3)
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do i = 1, ao_num
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num_B = ao_nucl(i)
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power_B(1:3)= ao_power(i,1:3)
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B_center(1:3) = nucl_coord(num_B,1:3)
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do l=1,ao_prim_num(j)
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alpha = ao_expo_ordered_transp(l,j)
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do m=1,ao_prim_num(i)
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beta = ao_expo_ordered_transp(m,i)
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double precision :: c
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c = 0.d0
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do k = 1, nucl_num
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double precision :: Z
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Z = nucl_charge(k)
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C_center(1:3) = nucl_coord(k,1:3)
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n_kl_dump = pseudo_n_kl(k,1:pseudo_kmax,0:pseudo_lmax)
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v_kl_dump = pseudo_v_kl(k,1:pseudo_kmax,0:pseudo_lmax)
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dz_kl_dump = pseudo_dz_kl(k,1:pseudo_kmax,0:pseudo_lmax)
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c = c + Vpseudo(pseudo_lmax,pseudo_kmax,v_kl_dump,n_kl_dump,dz_kl_dump,A_center,power_A,alpha,B_center,power_B,beta,C_center)
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enddo
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pseudo_integral_non_local(i,j) = pseudo_integral_non_local(i,j) + &
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ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i)*c
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enddo
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enddo
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enddo
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call wall_time(wall_2)
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if (thread_num == 0) then
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if (wall_2 - wall_0 > 1.d0) then
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wall_0 = wall_2
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write(output_monoints,*) 100.*float(j)/float(ao_num), '% in ', &
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wall_2-wall_1, 's'
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endif
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endif
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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deallocate(n_kl_dump,v_kl_dump, dz_kl_dump)
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END_PROVIDER
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@ -1 +1 @@
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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_integrals Pseudo
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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
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@ -48,3 +48,10 @@ doc: test
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type: double precision
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interface: input_without_default
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size: (nuclei.nucl_num,pseudo.pseudo_kmax,0:pseudo.pseudo_lmax)
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[do_pseudo]
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type: logical
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doc: Using pseudo potential integral of not
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interface: input
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default: False
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@ -1,5 +0,0 @@
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[do_pseudo]
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type: logical
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doc: Using pseudo potential integral of not
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interface: input
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default: False
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@ -1,6 +0,0 @@
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# Define here all new external source files and objects.Don't forget to prefix the
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# object files with IRPF90_temp/
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SRC=int.f90
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OBJ=IRPF90_temp/int.o
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include $(QPACKAGE_ROOT)/src/Makefile.common
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@ -1 +0,0 @@
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AOs Electrons Pseudo
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@ -1,31 +0,0 @@
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=======================
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Pseudo_integrals Module
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=======================
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Documentation
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=============
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES file.
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`ao_nucl_elec_integral_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo_integrals/pot_ao_ints_pseudo.irp.f#L1>`_
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Pseudo-potential integrals (local + non-local)
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`ao_nucl_elec_integral_pseudo_local <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo_integrals/pot_ao_ints_pseudo.irp.f#L10>`_
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interaction nuclear electron
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`ao_nucl_elec_integral_pseudo_non_local <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo_integrals/pot_ao_ints_pseudo.irp.f#L114>`_
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interaction nuclear electron
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Needed Modules
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==============
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES file.
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* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
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* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
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* `Pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo>`_
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