mirror of
https://github.com/QuantumPackage/qp2.git
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
This commit is contained in:
commit
c5d623feb6
74
.drone.yml
74
.drone.yml
@ -7,46 +7,46 @@ clone:
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depth: 10
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depth: 10
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steps:
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steps:
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- name: configure debug
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image: scemama666/qp2_env
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commands:
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- ./configure -i all -c ./config/gfortran_debug.cfg
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- bash -c "source quantum_package.rc ; exec qp_plugins download https://gitlab.com/scemama/qp_plugins_scemama"
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- bash -c "source quantum_package.rc ; exec qp_plugins install champ"
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- name: configure
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- name: compile debug
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image: scemama666/qp2_env
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image: scemama666/qp2_env
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commands:
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commands:
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- ./configure -i all -c ./config/gfortran_debug.cfg
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- bash -c "source quantum_package.rc ; exec ninja"
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- bash -c "source quantum_package.rc ; exec qp_plugins download https://gitlab.com/scemama/qp_plugins_scemama"
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- bash -c "source quantum_package.rc ; exec qp_plugins install champ"
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- name: compile
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- name: testing debug
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image: scemama666/qp2_env
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image: scemama666/qp2_env
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commands:
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commands:
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- bash -c "source quantum_package.rc ; exec ninja"
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- bash -c "source quantum_package.rc ; TRAVIS=1 exec qp_test -a"
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- name: testing
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- name: configure fast
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image: scemama666/qp2_env
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image: scemama666/qp2_env
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commands:
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commands:
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- bash -c "source quantum_package.rc ; TRAVIS=1 exec qp_test -a"
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- ./configure -c ./config/gfortran_avx.cfg
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---
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- name: compile fast
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kind: pipeline
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image: scemama666/qp2_env
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type: docker
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commands:
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name: gfortran-avx
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- bash -c "source quantum_package.rc ; exec ninja"
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clone:
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- name: testing fast
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depth: 10
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image: scemama666/qp2_env
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commands:
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steps:
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- bash -c "source quantum_package.rc ; exec qp_test -a"
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- name: configure
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image: scemama666/qp2_env
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commands:
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- ./configure -i all -c ./config/gfortran_avx.cfg
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- name: compile
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image: scemama666/qp2_env
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commands:
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- bash -c "source quantum_package.rc ; exec ninja"
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- name: testing
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image: scemama666/qp2_env
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commands:
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- bash -c "source quantum_package.rc ; exec qp_test -a"
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- name: notify
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image: drillster/drone-email
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settings:
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host:
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from_secret: hostname # irsamc.ups-tlse.fr
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from:
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from_secret: from # drone@irssv7.ups-tlse.fr
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recipients:
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from_secret: recipients # scemama@irsamc.ups-tlse.fr
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when:
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status: [changed, failure]
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@ -224,7 +224,7 @@ def write_ezfio(res, filename):
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exponent += [p.expo for p in b.prim]
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exponent += [p.expo for p in b.prim]
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ang_mom.append(str.count(s, "z"))
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ang_mom.append(str.count(s, "z"))
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shell_prim_num.append(len(b.prim))
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shell_prim_num.append(len(b.prim))
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shell_index += [nshell_tot+1] * len(b.prim)
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shell_index += [nshell_tot] * len(b.prim)
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# ~#~#~#~#~ #
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# ~#~#~#~#~ #
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# W r i t e #
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# W r i t e #
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@ -503,12 +503,11 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
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integer :: i,j,k, ndet_qp_edit
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integer :: i,j,k, ndet_qp_edit
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if (mpi_master) then
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if (mpi_master) then
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ndet_qp_edit = min(ndet,N_det_qp_edit)
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call ezfio_set_determinants_N_int(N_int)
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call ezfio_set_determinants_N_int(N_int)
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call ezfio_set_determinants_bit_kind(bit_kind)
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call ezfio_set_determinants_bit_kind(bit_kind)
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call ezfio_set_determinants_N_det(ndet)
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call ezfio_set_determinants_N_det(ndet)
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call ezfio_set_determinants_N_det_qp_edit(ndet_qp_edit)
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call ezfio_set_determinants_N_det_qp_edit(min(ndet,10000))
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call ezfio_set_determinants_n_states(nstates)
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call ezfio_set_determinants_n_states(nstates)
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call ezfio_set_determinants_mo_label(mo_label)
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call ezfio_set_determinants_mo_label(mo_label)
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@ -282,9 +282,7 @@ subroutine i_H_j_two_e(key_i,key_j,Nint,hij)
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double precision :: get_two_e_integral
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double precision :: get_two_e_integral
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integer :: m,n,p,q
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integer :: m,n,p,q
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integer :: i,j,k
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integer :: i,j,k
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integer :: occ(Nint*bit_kind_size,2)
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double precision :: diag_H_mat_elem, phase,phase_2
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double precision :: diag_H_mat_elem, phase,phase_2
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integer :: n_occ_ab(2)
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PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals ref_bitmask_two_e_energy
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PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals ref_bitmask_two_e_energy
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ASSERT (Nint > 0)
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ASSERT (Nint > 0)
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@ -342,7 +340,6 @@ subroutine i_H_j_two_e(key_i,key_j,Nint,hij)
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case (1)
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case (1)
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call get_single_excitation(key_i,key_j,exc,phase,Nint)
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call get_single_excitation(key_i,key_j,exc,phase,Nint)
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!DIR$ FORCEINLINE
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!DIR$ FORCEINLINE
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call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint)
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if (exc(0,1,1) == 1) then
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if (exc(0,1,1) == 1) then
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! Mono alpha
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! Mono alpha
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m = exc(1,1,1)
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m = exc(1,1,1)
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