mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-22 20:34:58 +01:00
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
This commit is contained in:
eginer
commit
ee4074b3a9
@ -1,13 +1,13 @@
|
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[j2e_type]
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type: character*(32)
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doc: type of the 2e-Jastrow: [ None | Mu | Mur | Qmckl ]
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doc: type of the 2e-Jastrow: [ None | Mu | Mu_Nu | Mur | Boys | Boys_Handy | Qmckl ]
|
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interface: ezfio,provider,ocaml
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default: Mu
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[j1e_type]
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type: character*(32)
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doc: type of the 1e-Jastrow: [ None | Gauss | Charge_Harmonizer ]
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doc: type of the 1e-Jastrow: [ None | Gauss | Charge_Harmonizer | Charge_Harmonizer_AO ]
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interface: ezfio,provider,ocaml
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default: None
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@ -151,3 +151,45 @@ interface: ezfio,provider,ocaml
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default: 1.0
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ezfio_name: nu_erf
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[jBH_size]
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type: integer
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doc: number of terms per atom in Boys-Handy-Jastrow
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interface: ezfio,provider,ocaml
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default: 1
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[jBH_c]
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type: double precision
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doc: coefficients of terms in Boys-Handy-Jastrow
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interface: ezfio
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size: (jastrow.jBH_size,nuclei.nucl_num)
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[jBH_m]
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type: integer
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doc: powers of terms in Boys-Handy-Jastrow
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interface: ezfio
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size: (jastrow.jBH_size,nuclei.nucl_num)
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[jBH_n]
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type: integer
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doc: powers of terms in Boys-Handy-Jastrow
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interface: ezfio
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size: (jastrow.jBH_size,nuclei.nucl_num)
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[jBH_o]
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type: integer
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doc: powers of terms in Boys-Handy-Jastrow
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interface: ezfio
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size: (jastrow.jBH_size,nuclei.nucl_num)
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[jBH_ee]
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type: double precision
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doc: parameters of e-e terms in Boys-Handy-Jastrow
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interface: ezfio
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size: (nuclei.nucl_num)
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[jBH_en]
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type: double precision
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doc: parameters of e-n terms in Boys-Handy-Jastrow
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interface: ezfio
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size: (nuclei.nucl_num)
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252
plugins/local/jastrow/bh_param.irp.f
Normal file
252
plugins/local/jastrow/bh_param.irp.f
Normal file
@ -0,0 +1,252 @@
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BEGIN_PROVIDER [double precision, jBH_ee, (nucl_num)]
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&BEGIN_PROVIDER [double precision, jBH_en, (nucl_num)]
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&BEGIN_PROVIDER [double precision, jBH_c , (jBH_size, nucl_num)]
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&BEGIN_PROVIDER [integer , jBH_m , (jBH_size, nucl_num)]
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&BEGIN_PROVIDER [integer , jBH_n , (jBH_size, nucl_num)]
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&BEGIN_PROVIDER [integer , jBH_o , (jBH_size, nucl_num)]
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BEGIN_DOC
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!
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! parameters of Boys-Handy-Jastrow
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!
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END_DOC
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implicit none
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logical :: exists
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integer :: i_nucl, p
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integer :: ierr
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PROVIDE ezfio_filename
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! ---
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if(mpi_master) then
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call ezfio_has_jastrow_jBH_ee(exists)
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endif
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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include 'mpif.h'
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call MPI_BCAST(jBH_ee, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
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if(ierr /= MPI_SUCCESS) then
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stop 'Unable to read Boys-Handy e-e param with MPI'
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endif
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IRP_ENDIF
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if(exists) then
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if(mpi_master) then
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write(6,'(A)') '.. >>>>> [ IO READ: jBH_ee ] <<<<< ..'
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call ezfio_get_jastrow_jBH_ee(jBH_ee)
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IRP_IF MPI
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call MPI_BCAST(jBH_ee, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
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if(ierr /= MPI_SUCCESS) then
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stop 'Unable to read jBH_ee with MPI'
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endif
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IRP_ENDIF
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endif
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else
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jBH_ee = 1.d0
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call ezfio_set_jastrow_jBH_ee(jBH_ee)
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endif
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! ---
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if(mpi_master) then
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call ezfio_has_jastrow_jBH_en(exists)
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endif
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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|
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IRP_IF MPI
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call MPI_BCAST(jBH_en, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
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if(ierr /= MPI_SUCCESS) then
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stop 'Unable to read Boys-Handy e-n param with MPI'
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endif
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IRP_ENDIF
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if(exists) then
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if(mpi_master) then
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write(6,'(A)') '.. >>>>> [ IO READ: jBH_en ] <<<<< ..'
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call ezfio_get_jastrow_jBH_en(jBH_en)
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IRP_IF MPI
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call MPI_BCAST(jBH_en, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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stop 'Unable to read jBH_en with MPI'
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endif
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IRP_ENDIF
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endif
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else
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jBH_en = 1.d0
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call ezfio_set_jastrow_jBH_en(jBH_en)
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endif
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! ---
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if(mpi_master) then
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call ezfio_has_jastrow_jBH_c(exists)
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endif
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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call MPI_BCAST(jBH_c, (jBH_size*nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
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if(ierr /= MPI_SUCCESS) then
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stop 'Unable to read Boys-Handy coeff with MPI'
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endif
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IRP_ENDIF
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if(exists) then
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if(mpi_master) then
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write(6,'(A)') '.. >>>>> [ IO READ: jBH_c ] <<<<< ..'
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call ezfio_get_jastrow_jBH_c(jBH_c)
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IRP_IF MPI
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call MPI_BCAST(jBH_c, (jBH_size*nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
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if(ierr /= MPI_SUCCESS) then
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stop 'Unable to read jBH_c with MPI'
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||||
endif
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IRP_ENDIF
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||||
endif
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else
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jBH_c = 0.d0
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call ezfio_set_jastrow_jBH_c(jBH_c)
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endif
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! ---
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if(mpi_master) then
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call ezfio_has_jastrow_jBH_m(exists)
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endif
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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call MPI_BCAST(jBH_m, (jBH_size*nucl_num), MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
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if(ierr /= MPI_SUCCESS) then
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stop 'Unable to read Boys-Handy m powers with MPI'
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endif
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IRP_ENDIF
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if(exists) then
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if(mpi_master) then
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write(6,'(A)') '.. >>>>> [ IO READ: jBH_m ] <<<<< ..'
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call ezfio_get_jastrow_jBH_m(jBH_m)
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IRP_IF MPI
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call MPI_BCAST(jBH_m, (jBH_size*nucl_num), MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
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if(ierr /= MPI_SUCCESS) then
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stop 'Unable to read jBH_m with MPI'
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endif
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IRP_ENDIF
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endif
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else
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jBH_m = 0
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call ezfio_set_jastrow_jBH_m(jBH_m)
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endif
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! ---
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if(mpi_master) then
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call ezfio_has_jastrow_jBH_n(exists)
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endif
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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call MPI_BCAST(jBH_n, (jBH_size*nucl_num), MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
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if(ierr /= MPI_SUCCESS) then
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stop 'Unable to read Boys-Handy n powers with MPI'
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endif
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IRP_ENDIF
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if(exists) then
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if(mpi_master) then
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write(6,'(A)') '.. >>>>> [ IO READ: jBH_n ] <<<<< ..'
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call ezfio_get_jastrow_jBH_n(jBH_n)
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IRP_IF MPI
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call MPI_BCAST(jBH_n, (jBH_size*nucl_num), MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
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if(ierr /= MPI_SUCCESS) then
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stop 'Unable to read jBH_n with MPI'
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endif
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IRP_ENDIF
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endif
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else
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jBH_n = 0
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call ezfio_set_jastrow_jBH_n(jBH_n)
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endif
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! ---
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||||
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if(mpi_master) then
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call ezfio_has_jastrow_jBH_o(exists)
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endif
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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||||
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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call MPI_BCAST(jBH_o, (jBH_size*nucl_num), MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
|
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if(ierr /= MPI_SUCCESS) then
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stop 'Unable to read Boys-Handy o powers with MPI'
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endif
|
||||
IRP_ENDIF
|
||||
|
||||
if(exists) then
|
||||
if(mpi_master) then
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write(6,'(A)') '.. >>>>> [ IO READ: jBH_o ] <<<<< ..'
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||||
call ezfio_get_jastrow_jBH_o(jBH_o)
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IRP_IF MPI
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||||
call MPI_BCAST(jBH_o, (jBH_size*nucl_num), MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
|
||||
if(ierr /= MPI_SUCCESS) then
|
||||
stop 'Unable to read jBH_o with MPI'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
endif
|
||||
else
|
||||
|
||||
jBH_o = 0
|
||||
call ezfio_set_jastrow_jBH_o(jBH_o)
|
||||
endif
|
||||
|
||||
! ---
|
||||
|
||||
print *, ' parameters for Boys-Handy Jastrow'
|
||||
print *, ' nb of terms per nucleus = ', jBH_size
|
||||
|
||||
do i_nucl = 1, nucl_num
|
||||
print *, ' nucl = ', nucl_label(i_nucl)
|
||||
print *, ' ee-term = ', jBH_ee(i_nucl)
|
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print *, ' en-term = ', jBH_en(i_nucl)
|
||||
print *, ' m n o c'
|
||||
do p = 1, jBH_size
|
||||
write(*,'(3(I4,2x), E15.7)') jBH_m(p,i_nucl), jBH_n(p,i_nucl), jBH_o(p,i_nucl), jBH_c(p,i_nucl)
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||||
enddo
|
||||
enddo
|
||||
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
@ -109,6 +109,14 @@ subroutine get_grad1_u12_withsq_r1_seq(ipoint, n_grid2, resx, resy, resz, res)
|
||||
|
||||
endif ! env_type
|
||||
|
||||
elseif(j2e_type .eq. "Boys_Handy") then
|
||||
|
||||
PROVIDE jBH_size jBH_en jBH_ee jBH_m jBH_n jBH_o jBH_c
|
||||
|
||||
if(env_type .eq. "None") then
|
||||
call grad1_j12_r1_seq(r1, n_grid2, resx, resy, resz)
|
||||
endif ! env_type
|
||||
|
||||
else
|
||||
|
||||
print *, ' Error in get_grad1_u12_withsq_r1_seq: Unknown Jastrow'
|
||||
@ -157,9 +165,13 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
|
||||
double precision, intent(out) :: gradz(n_grid2)
|
||||
|
||||
integer :: jpoint
|
||||
integer :: i_nucl, p, mpA, npA, opA
|
||||
double precision :: r2(3)
|
||||
double precision :: dx, dy, dz, r12, tmp
|
||||
double precision :: mu_val, mu_tmp, mu_der(3)
|
||||
double precision :: rn(3), f1A, gard1_f1A(3), f2A, gard2_f2A(3), g12, gard1_g12(3)
|
||||
double precision :: tmp1, tmp2
|
||||
|
||||
|
||||
PROVIDE j2e_type
|
||||
|
||||
@ -267,6 +279,57 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
|
||||
gradz(jpoint) = tmp * dz
|
||||
enddo
|
||||
|
||||
elseif(j2e_type .eq. "Boys_Handy") then
|
||||
|
||||
do jpoint = 1, n_points_extra_final_grid ! r2
|
||||
|
||||
r2(1) = final_grid_points_extra(1,jpoint)
|
||||
r2(2) = final_grid_points_extra(2,jpoint)
|
||||
r2(3) = final_grid_points_extra(3,jpoint)
|
||||
|
||||
gradx(jpoint) = 0.d0
|
||||
grady(jpoint) = 0.d0
|
||||
gradz(jpoint) = 0.d0
|
||||
do i_nucl = 1, nucl_num
|
||||
|
||||
rn(1) = nucl_coord(i_nucl,1)
|
||||
rn(2) = nucl_coord(i_nucl,2)
|
||||
rn(3) = nucl_coord(i_nucl,3)
|
||||
|
||||
call jBH_elem_fct_grad(jBH_en(i_nucl), r1, rn, f1A, gard1_f1A)
|
||||
call jBH_elem_fct_grad(jBH_en(i_nucl), r2, rn, f2A, gard2_f2A)
|
||||
call jBH_elem_fct_grad(jBH_ee(i_nucl), r1, r2, g12, gard1_g12)
|
||||
|
||||
do p = 1, jBH_size
|
||||
mpA = jBH_m(p,i_nucl)
|
||||
npA = jBH_n(p,i_nucl)
|
||||
opA = jBH_o(p,i_nucl)
|
||||
tmp = jBH_c(p,i_nucl)
|
||||
if(mpA .eq. npA) then
|
||||
tmp = tmp * 0.5d0
|
||||
endif
|
||||
|
||||
tmp1 = 0.d0
|
||||
if(mpA .gt. 0) then
|
||||
tmp1 = tmp1 + dble(mpA) * f1A**dble(mpA-1) * f2A**dble(npA)
|
||||
endif
|
||||
if(npA .gt. 0) then
|
||||
tmp1 = tmp1 + dble(npA) * f1A**dble(npA-1) * f2A**dble(mpA)
|
||||
endif
|
||||
tmp1 = tmp1 * g12**dble(opA)
|
||||
|
||||
tmp2 = 0.d0
|
||||
if(opA .gt. 0) then
|
||||
tmp2 = tmp2 + dble(opA) * g12**dble(opA-1) * (f1A**dble(mpA) * f2A**dble(npA) + f1A**dble(npA) * f2A**dble(mpA))
|
||||
endif
|
||||
|
||||
gradx(jpoint) = gradx(jpoint) + tmp * (tmp1 * gard1_f1A(1) + tmp2 * gard1_g12(1))
|
||||
grady(jpoint) = grady(jpoint) + tmp * (tmp1 * gard1_f1A(2) + tmp2 * gard1_g12(2))
|
||||
gradz(jpoint) = gradz(jpoint) + tmp * (tmp1 * gard1_f1A(3) + tmp2 * gard1_g12(3))
|
||||
enddo ! p
|
||||
enddo ! i_nucl
|
||||
enddo ! jpoint
|
||||
|
||||
else
|
||||
|
||||
print *, ' Error in grad1_j12_r1_seq: Unknown j2e_type = ', j2e_type
|
||||
@ -757,3 +820,34 @@ end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine jBH_elem_fct_grad(alpha, r1, r2, fct, gard1_fct)
|
||||
|
||||
implicit none
|
||||
double precision, intent(in) :: alpha, r1(3), r2(3)
|
||||
double precision, intent(out) :: fct, gard1_fct(3)
|
||||
double precision :: dist, tmp1, tmp2
|
||||
|
||||
dist = dsqrt( (r1(1) - r2(1)) * (r1(1) - r2(1)) &
|
||||
+ (r1(2) - r2(2)) * (r1(2) - r2(2)) &
|
||||
+ (r1(3) - r2(3)) * (r1(3) - r2(3)) )
|
||||
|
||||
tmp1 = 1.d0 / (1.d0 + alpha * dist)
|
||||
|
||||
fct = alpha * dist * tmp1
|
||||
|
||||
if(dist .lt. 1d-10) then
|
||||
gard1_fct(1) = 0.d0
|
||||
gard1_fct(2) = 0.d0
|
||||
gard1_fct(3) = 0.d0
|
||||
else
|
||||
tmp2 = alpha * tmp1 * tmp1 / dist
|
||||
gard1_fct(1) = tmp2 * (r1(1) - r2(1))
|
||||
gard1_fct(2) = tmp2 * (r1(2) - r2(2))
|
||||
gard1_fct(3) = tmp2 * (r1(3) - r2(3))
|
||||
endif
|
||||
|
||||
return
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
|
||||
@ -8,8 +8,13 @@ subroutine provide_all_three_ints_bi_ortho()
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
double precision :: t1, t2
|
||||
|
||||
PROVIDE ao_two_e_integrals_in_map
|
||||
|
||||
print *, ' start provide_all_three_ints_bi_ortho'
|
||||
call wall_time(t1)
|
||||
|
||||
if(three_body_h_tc) then
|
||||
|
||||
if(three_e_3_idx_term) then
|
||||
@ -32,6 +37,9 @@ subroutine provide_all_three_ints_bi_ortho()
|
||||
|
||||
endif
|
||||
|
||||
call wall_time(t2)
|
||||
print *, ' end provide_all_three_ints_bi_ortho after (min) = ', (t2-t1)/60.d0
|
||||
|
||||
return
|
||||
end
|
||||
|
||||
@ -83,8 +91,11 @@ subroutine htilde_mu_mat_opt_bi_ortho(key_j, key_i, Nint, hmono, htwoe, hthree,
|
||||
integer, intent(in) :: Nint
|
||||
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
|
||||
double precision, intent(out) :: hmono, htwoe, hthree, htot
|
||||
|
||||
integer :: degree
|
||||
|
||||
PROVIDE pure_three_body_h_tc
|
||||
|
||||
hmono = 0.d0
|
||||
htwoe = 0.d0
|
||||
htot = 0.d0
|
||||
|
||||
@ -15,6 +15,8 @@
|
||||
implicit none
|
||||
double precision :: hmono, htwoe, htot, hthree
|
||||
|
||||
PROVIDE N_int
|
||||
PROVIDE HF_bitmask
|
||||
PROVIDE mo_l_coef mo_r_coef
|
||||
|
||||
call diag_htilde_mu_mat_bi_ortho_slow(N_int, HF_bitmask, hmono, htwoe, htot)
|
||||
|
||||
@ -19,6 +19,7 @@ subroutine single_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe,
|
||||
integer, intent(in) :: Nint
|
||||
integer(bit_kind), intent(in) :: key_j(Nint,2), key_i(Nint,2)
|
||||
double precision, intent(out) :: hmono, htwoe, hthree, htot
|
||||
|
||||
integer :: occ(Nint*bit_kind_size,2)
|
||||
integer :: Ne(2), i, j, ii, jj, ispin, jspin, k, kk
|
||||
integer :: degree,exc(0:2,2,2)
|
||||
@ -44,27 +45,28 @@ subroutine single_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe,
|
||||
call bitstring_to_list_ab(key_i, occ, Ne, Nint)
|
||||
call get_single_excitation(key_i, key_j, exc, phase, Nint)
|
||||
call decode_exc(exc, 1, h1, p1, h2, p2, s1, s2)
|
||||
call get_single_excitation_from_fock_tc(key_i, key_j, h1, p1, s1, phase, hmono, htwoe, hthree, htot)
|
||||
call get_single_excitation_from_fock_tc(Nint, key_i, key_j, h1, p1, s1, phase, hmono, htwoe, hthree, htot)
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine get_single_excitation_from_fock_tc(key_i, key_j, h, p, spin, phase, hmono, htwoe, hthree, htot)
|
||||
subroutine get_single_excitation_from_fock_tc(Nint, key_i, key_j, h, p, spin, phase, hmono, htwoe, hthree, htot)
|
||||
|
||||
use bitmasks
|
||||
|
||||
implicit none
|
||||
integer, intent(in) :: Nint
|
||||
integer, intent(in) :: h, p, spin
|
||||
double precision, intent(in) :: phase
|
||||
integer(bit_kind), intent(in) :: key_i(N_int,2), key_j(N_int,2)
|
||||
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
|
||||
double precision, intent(out) :: hmono, htwoe, hthree, htot
|
||||
|
||||
integer(bit_kind) :: differences(N_int,2)
|
||||
integer(bit_kind) :: hole(N_int,2)
|
||||
integer(bit_kind) :: partcl(N_int,2)
|
||||
integer :: occ_hole(N_int*bit_kind_size,2)
|
||||
integer :: occ_partcl(N_int*bit_kind_size,2)
|
||||
integer(bit_kind) :: differences(Nint,2)
|
||||
integer(bit_kind) :: hole(Nint,2)
|
||||
integer(bit_kind) :: partcl(Nint,2)
|
||||
integer :: occ_hole(Nint*bit_kind_size,2)
|
||||
integer :: occ_partcl(Nint*bit_kind_size,2)
|
||||
integer :: n_occ_ab_hole(2),n_occ_ab_partcl(2)
|
||||
integer :: i0,i
|
||||
double precision :: buffer_c(mo_num),buffer_x(mo_num)
|
||||
@ -74,7 +76,7 @@ subroutine get_single_excitation_from_fock_tc(key_i, key_j, h, p, spin, phase, h
|
||||
buffer_x(i) = tc_2e_3idx_exchange_integrals(i,p,h)
|
||||
enddo
|
||||
|
||||
do i = 1, N_int
|
||||
do i = 1, Nint
|
||||
differences(i,1) = xor(key_i(i,1), ref_closed_shell_bitmask(i,1))
|
||||
differences(i,2) = xor(key_i(i,2), ref_closed_shell_bitmask(i,2))
|
||||
hole (i,1) = iand(differences(i,1), ref_closed_shell_bitmask(i,1))
|
||||
@ -83,8 +85,8 @@ subroutine get_single_excitation_from_fock_tc(key_i, key_j, h, p, spin, phase, h
|
||||
partcl (i,2) = iand(differences(i,2), key_i(i,2))
|
||||
enddo
|
||||
|
||||
call bitstring_to_list_ab(hole, occ_hole, n_occ_ab_hole, N_int)
|
||||
call bitstring_to_list_ab(partcl, occ_partcl, n_occ_ab_partcl, N_int)
|
||||
call bitstring_to_list_ab(hole, occ_hole, n_occ_ab_hole, Nint)
|
||||
call bitstring_to_list_ab(partcl, occ_partcl, n_occ_ab_partcl, Nint)
|
||||
hmono = mo_bi_ortho_tc_one_e(p,h)
|
||||
htwoe = fock_op_2_e_tc_closed_shell(p,h)
|
||||
|
||||
@ -122,7 +124,7 @@ subroutine get_single_excitation_from_fock_tc(key_i, key_j, h, p, spin, phase, h
|
||||
|
||||
hthree = 0.d0
|
||||
if (three_body_h_tc .and. elec_num.gt.2 .and. three_e_4_idx_term) then
|
||||
call three_comp_fock_elem(key_i, h, p, spin, hthree)
|
||||
call three_comp_fock_elem(Nint, key_i, h, p, spin, hthree)
|
||||
endif
|
||||
|
||||
htwoe = htwoe * phase
|
||||
@ -134,24 +136,27 @@ end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine three_comp_fock_elem(key_i,h_fock,p_fock,ispin_fock,hthree)
|
||||
implicit none
|
||||
integer,intent(in) :: h_fock,p_fock,ispin_fock
|
||||
integer(bit_kind), intent(in) :: key_i(N_int,2)
|
||||
double precision, intent(out) :: hthree
|
||||
integer :: nexc(2),i,ispin,na,nb
|
||||
integer(bit_kind) :: hole(N_int,2)
|
||||
integer(bit_kind) :: particle(N_int,2)
|
||||
integer :: occ_hole(N_int*bit_kind_size,2)
|
||||
integer :: occ_particle(N_int*bit_kind_size,2)
|
||||
integer :: n_occ_ab_hole(2),n_occ_ab_particle(2)
|
||||
integer(bit_kind) :: det_tmp(N_int,2)
|
||||
subroutine three_comp_fock_elem(Nint, key_i, h_fock, p_fock, ispin_fock, hthree)
|
||||
|
||||
implicit none
|
||||
integer, intent(in) :: Nint
|
||||
integer, intent(in) :: h_fock, p_fock, ispin_fock
|
||||
integer(bit_kind), intent(in) :: key_i(Nint,2)
|
||||
double precision, intent(out) :: hthree
|
||||
|
||||
integer :: nexc(2),i,ispin,na,nb
|
||||
integer(bit_kind) :: hole(Nint,2)
|
||||
integer(bit_kind) :: particle(Nint,2)
|
||||
integer :: occ_hole(Nint*bit_kind_size,2)
|
||||
integer :: occ_particle(Nint*bit_kind_size,2)
|
||||
integer :: n_occ_ab_hole(2),n_occ_ab_particle(2)
|
||||
integer(bit_kind) :: det_tmp(Nint,2)
|
||||
|
||||
nexc(1) = 0
|
||||
nexc(2) = 0
|
||||
|
||||
!! Get all the holes and particles of key_i with respect to the ROHF determinant
|
||||
do i=1,N_int
|
||||
do i = 1, Nint
|
||||
hole(i,1) = xor(key_i(i,1),ref_bitmask(i,1))
|
||||
hole(i,2) = xor(key_i(i,2),ref_bitmask(i,2))
|
||||
particle(i,1) = iand(hole(i,1),key_i(i,1))
|
||||
@ -161,13 +166,14 @@ subroutine three_comp_fock_elem(key_i,h_fock,p_fock,ispin_fock,hthree)
|
||||
nexc(1) = nexc(1) + popcnt(hole(i,1))
|
||||
nexc(2) = nexc(2) + popcnt(hole(i,2))
|
||||
enddo
|
||||
|
||||
integer :: tmp(2)
|
||||
!DIR$ FORCEINLINE
|
||||
call bitstring_to_list_ab(particle, occ_particle, tmp, N_int)
|
||||
call bitstring_to_list_ab(particle, occ_particle, tmp, Nint)
|
||||
ASSERT (tmp(1) == nexc(1)) ! Number of particles alpha
|
||||
ASSERT (tmp(2) == nexc(2)) ! Number of particle beta
|
||||
!DIR$ FORCEINLINE
|
||||
call bitstring_to_list_ab(hole, occ_hole, tmp, N_int)
|
||||
call bitstring_to_list_ab(hole, occ_hole, tmp, Nint)
|
||||
ASSERT (tmp(1) == nexc(1)) ! Number of holes alpha
|
||||
ASSERT (tmp(2) == nexc(2)) ! Number of holes beta
|
||||
|
||||
@ -183,13 +189,16 @@ subroutine three_comp_fock_elem(key_i,h_fock,p_fock,ispin_fock,hthree)
|
||||
nb = elec_num_tab(iand(ispin,1)+1)
|
||||
do i = 1, nexc(ispin)
|
||||
!DIR$ FORCEINLINE
|
||||
call fock_ac_tc_operator( occ_particle(i,ispin), ispin, det_tmp, h_fock,p_fock, ispin_fock, hthree, N_int,na,nb)
|
||||
call fock_ac_tc_operator( occ_particle(i,ispin), ispin, det_tmp, h_fock,p_fock, ispin_fock, hthree, Nint, na, nb)
|
||||
!DIR$ FORCEINLINE
|
||||
call fock_a_tc_operator ( occ_hole (i,ispin), ispin, det_tmp, h_fock,p_fock, ispin_fock, hthree, N_int,na,nb)
|
||||
call fock_a_tc_operator ( occ_hole (i,ispin), ispin, det_tmp, h_fock,p_fock, ispin_fock, hthree, Nint, na, nb)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine fock_ac_tc_operator(iorb,ispin,key, h_fock,p_fock, ispin_fock,hthree,Nint,na,nb)
|
||||
use bitmasks
|
||||
implicit none
|
||||
@ -365,12 +374,18 @@ subroutine fock_a_tc_operator(iorb,ispin,key, h_fock,p_fock, ispin_fock,hthree,N
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [double precision, fock_op_2_e_tc_closed_shell, (mo_num, mo_num)]
|
||||
implicit none
|
||||
|
||||
BEGIN_DOC
|
||||
! Closed-shell part of the Fock operator for the TC operator
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
|
||||
PROVIDE N_int
|
||||
|
||||
integer :: h0,p0,h,p,k0,k,i
|
||||
integer :: n_occ_ab(2)
|
||||
integer :: occ(N_int*bit_kind_size,2)
|
||||
@ -382,6 +397,7 @@ BEGIN_PROVIDER [double precision, fock_op_2_e_tc_closed_shell, (mo_num, mo_num)
|
||||
|
||||
fock_op_2_e_tc_closed_shell = -1000.d0
|
||||
call bitstring_to_list_ab(ref_closed_shell_bitmask, occ, n_occ_ab, N_int)
|
||||
|
||||
do i = 1, N_int
|
||||
key_virt(i,1) = full_ijkl_bitmask(i)
|
||||
key_virt(i,2) = full_ijkl_bitmask(i)
|
||||
@ -477,8 +493,10 @@ BEGIN_PROVIDER [double precision, fock_op_2_e_tc_closed_shell, (mo_num, mo_num)
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
subroutine single_htilde_mu_mat_fock_bi_ortho_no_3e(Nint, key_j, key_i, htot)
|
||||
|
||||
BEGIN_DOC
|
||||
! <key_j |H_tilde | key_i> for single excitation ONLY FOR ONE- AND TWO-BODY TERMS
|
||||
!!
|
||||
@ -493,6 +511,7 @@ subroutine single_htilde_mu_mat_fock_bi_ortho_no_3e(Nint, key_j, key_i, htot)
|
||||
integer, intent(in) :: Nint
|
||||
integer(bit_kind), intent(in) :: key_j(Nint,2), key_i(Nint,2)
|
||||
double precision, intent(out) :: htot
|
||||
|
||||
double precision :: hmono, htwoe
|
||||
integer :: occ(Nint*bit_kind_size,2)
|
||||
integer :: Ne(2), i, j, ii, jj, ispin, jspin, k, kk
|
||||
@ -517,30 +536,38 @@ subroutine single_htilde_mu_mat_fock_bi_ortho_no_3e(Nint, key_j, key_i, htot)
|
||||
|
||||
call get_single_excitation(key_i, key_j, exc, phase, Nint)
|
||||
call decode_exc(exc,1,h1,p1,h2,p2,s1,s2)
|
||||
call get_single_excitation_from_fock_tc_no_3e(key_i,key_j,h1,p1,s1,phase,hmono,htwoe,htot)
|
||||
call get_single_excitation_from_fock_tc_no_3e(Nint, key_i, key_j, h1, p1, s1, phase, hmono, htwoe, htot)
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine get_single_excitation_from_fock_tc_no_3e(Nint, key_i, key_j, h, p, spin, phase, hmono, htwoe, htot)
|
||||
|
||||
subroutine get_single_excitation_from_fock_tc_no_3e(key_i,key_j,h,p,spin,phase,hmono,htwoe,htot)
|
||||
use bitmasks
|
||||
|
||||
implicit none
|
||||
integer, intent(in) :: Nint
|
||||
integer, intent(in) :: h, p, spin
|
||||
double precision, intent(in) :: phase
|
||||
integer(bit_kind), intent(in) :: key_i(N_int,2), key_j(N_int,2)
|
||||
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
|
||||
double precision, intent(out) :: hmono,htwoe,htot
|
||||
integer(bit_kind) :: differences(N_int,2)
|
||||
integer(bit_kind) :: hole(N_int,2)
|
||||
integer(bit_kind) :: partcl(N_int,2)
|
||||
integer :: occ_hole(N_int*bit_kind_size,2)
|
||||
integer :: occ_partcl(N_int*bit_kind_size,2)
|
||||
|
||||
integer(bit_kind) :: differences(Nint,2)
|
||||
integer(bit_kind) :: hole(Nint,2)
|
||||
integer(bit_kind) :: partcl(Nint,2)
|
||||
integer :: occ_hole(Nint*bit_kind_size,2)
|
||||
integer :: occ_partcl(Nint*bit_kind_size,2)
|
||||
integer :: n_occ_ab_hole(2),n_occ_ab_partcl(2)
|
||||
integer :: i0,i
|
||||
double precision :: buffer_c(mo_num), buffer_x(mo_num)
|
||||
|
||||
do i = 1, mo_num
|
||||
buffer_c(i) = tc_2e_3idx_coulomb_integrals(i,p,h)
|
||||
buffer_x(i) = tc_2e_3idx_exchange_integrals(i,p,h)
|
||||
enddo
|
||||
do i = 1, N_int
|
||||
|
||||
do i = 1, Nint
|
||||
differences(i,1) = xor(key_i(i,1),ref_closed_shell_bitmask(i,1))
|
||||
differences(i,2) = xor(key_i(i,2),ref_closed_shell_bitmask(i,2))
|
||||
hole(i,1) = iand(differences(i,1),ref_closed_shell_bitmask(i,1))
|
||||
@ -548,10 +575,12 @@ subroutine get_single_excitation_from_fock_tc_no_3e(key_i,key_j,h,p,spin,phase,h
|
||||
partcl(i,1) = iand(differences(i,1),key_i(i,1))
|
||||
partcl(i,2) = iand(differences(i,2),key_i(i,2))
|
||||
enddo
|
||||
call bitstring_to_list_ab(hole, occ_hole, n_occ_ab_hole, N_int)
|
||||
call bitstring_to_list_ab(partcl, occ_partcl, n_occ_ab_partcl, N_int)
|
||||
|
||||
call bitstring_to_list_ab(hole, occ_hole, n_occ_ab_hole, Nint)
|
||||
call bitstring_to_list_ab(partcl, occ_partcl, n_occ_ab_partcl, Nint)
|
||||
hmono = mo_bi_ortho_tc_one_e(p,h)
|
||||
htwoe = fock_op_2_e_tc_closed_shell(p,h)
|
||||
|
||||
! holes :: direct terms
|
||||
do i0 = 1, n_occ_ab_hole(1)
|
||||
i = occ_hole(i0,1)
|
||||
|
||||
@ -7,6 +7,10 @@ program tc_bi_ortho
|
||||
!
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
|
||||
PROVIDE N_int
|
||||
|
||||
my_grid_becke = .True.
|
||||
PROVIDE tc_grid1_a tc_grid1_r
|
||||
my_n_pt_r_grid = tc_grid1_r
|
||||
@ -66,6 +70,15 @@ subroutine routine_diag()
|
||||
! provide overlap_bi_ortho
|
||||
! provide htilde_matrix_elmt_bi_ortho
|
||||
|
||||
if(noL_standard) then
|
||||
PROVIDE noL_0e
|
||||
PROVIDE noL_1e
|
||||
PROVIDE noL_2e
|
||||
endif
|
||||
|
||||
PROVIDE htilde_matrix_elmt_bi_ortho
|
||||
return
|
||||
|
||||
if(N_states .eq. 1) then
|
||||
|
||||
print*,'eigval_right_tc_bi_orth = ',eigval_right_tc_bi_orth(1)
|
||||
|
||||
@ -13,16 +13,34 @@ BEGIN_PROVIDER [double precision, htilde_matrix_elmt_bi_ortho, (N_det,N_det)]
|
||||
|
||||
implicit none
|
||||
integer :: i, j
|
||||
double precision :: t1, t2
|
||||
double precision :: htot
|
||||
|
||||
call provide_all_three_ints_bi_ortho
|
||||
PROVIDE N_int
|
||||
PROVIDE psi_det
|
||||
PROVIDE three_e_3_idx_term
|
||||
|
||||
if(noL_standard) then
|
||||
PROVIDE noL_0e
|
||||
PROVIDE noL_1e
|
||||
PROVIDE noL_2e
|
||||
endif
|
||||
|
||||
print *, ' PROVIDING htilde_matrix_elmt_bi_ortho ...'
|
||||
call wall_time(t1)
|
||||
|
||||
call provide_all_three_ints_bi_ortho()
|
||||
|
||||
i = 1
|
||||
j = 1
|
||||
call htilde_mu_mat_opt_bi_ortho_tot(psi_det(1,1,j), psi_det(1,1,i), N_int, htot)
|
||||
|
||||
!$OMP PARALLEL DO SCHEDULE(GUIDED) DEFAULT(NONE) PRIVATE(i,j, htot) &
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(i, j, htot) &
|
||||
!$OMP SHARED (N_det, psi_det, N_int, htilde_matrix_elmt_bi_ortho)
|
||||
!$OMP DO
|
||||
do i = 1, N_det
|
||||
do j = 1, N_det
|
||||
! < J |Htilde | I >
|
||||
@ -31,7 +49,11 @@ BEGIN_PROVIDER [double precision, htilde_matrix_elmt_bi_ortho, (N_det,N_det)]
|
||||
htilde_matrix_elmt_bi_ortho(j,i) = htot
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
call wall_time(t2)
|
||||
print *, ' wall time for htilde_matrix_elmt_bi_ortho (min) =', (t2-t1)/60.d0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
@ -2,3 +2,10 @@
|
||||
type: Threshold
|
||||
doc: Energy bi-tc HF
|
||||
interface: ezfio
|
||||
|
||||
[converged_tcscf]
|
||||
type: logical
|
||||
doc: If |true|, tc-scf has converged
|
||||
interface: ezfio,provider,ocaml
|
||||
default: False
|
||||
|
||||
|
||||
@ -22,6 +22,9 @@ subroutine rh_tcscf_diis()
|
||||
|
||||
logical, external :: qp_stop
|
||||
|
||||
PROVIDE level_shift_TCSCF
|
||||
PROVIDE mo_l_coef mo_r_coef
|
||||
|
||||
it = 0
|
||||
e_save = 0.d0
|
||||
dim_DIIS = 0
|
||||
@ -41,19 +44,6 @@ subroutine rh_tcscf_diis()
|
||||
|
||||
! ---
|
||||
|
||||
PROVIDE level_shift_TCSCF
|
||||
PROVIDE mo_l_coef mo_r_coef
|
||||
|
||||
!write(6, '(A4,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A4, 1X, A8)') &
|
||||
! '====', '================', '================', '================', '================', '================' &
|
||||
! , '================', '================', '================', '====', '========'
|
||||
!write(6, '(A4,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A4, 1X, A8)') &
|
||||
! ' it ', ' SCF TC Energy ', ' E(1e) ', ' E(2e) ', ' E(3e) ', ' energy diff ' &
|
||||
! , ' gradient ', ' DIIS error ', ' level shift ', 'DIIS', ' WT (m)'
|
||||
!write(6, '(A4,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A4, 1X, A8)') &
|
||||
! '====', '================', '================', '================', '================', '================' &
|
||||
! , '================', '================', '================', '====', '========'
|
||||
|
||||
write(6, '(A4,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A4, 1X, A8)') &
|
||||
'====', '================', '================', '================', '================', '================' &
|
||||
, '================', '================', '====', '========'
|
||||
@ -81,8 +71,6 @@ subroutine rh_tcscf_diis()
|
||||
er_save = er_DIIS
|
||||
|
||||
call wall_time(t1)
|
||||
!write(6, '(I4,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, I4,1X, F8.2)') &
|
||||
! it, etc_tot, etc_1e, etc_2e, etc_3e, e_delta, tc_grad, er_DIIS, level_shift_tcscf, dim_DIIS, (t1-t0)/60.d0
|
||||
write(6, '(I4,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, I4,1X, F8.2)') &
|
||||
it, etc_tot, etc_1e, etc_2e, etc_3e, e_delta, er_DIIS, level_shift_tcscf, dim_DIIS, (t1-t0)/60.d0
|
||||
|
||||
@ -91,6 +79,8 @@ subroutine rh_tcscf_diis()
|
||||
PROVIDE FQS_SQF_ao Fock_matrix_tc_ao_tot
|
||||
|
||||
converged = .false.
|
||||
call ezfio_set_tc_scf_converged_tcscf(converged)
|
||||
|
||||
!do while((tc_grad .gt. dsqrt(thresh_tcscf)) .and. (er_DIIS .gt. dsqrt(thresh_tcscf)))
|
||||
do while(.not. converged)
|
||||
|
||||
@ -255,6 +245,7 @@ subroutine rh_tcscf_diis()
|
||||
|
||||
if(converged) then
|
||||
write(json_unit, json_true_fmtx) 'converged'
|
||||
call ezfio_set_tc_scf_converged_tcscf(converged)
|
||||
else
|
||||
write(json_unit, json_false_fmtx) 'converged'
|
||||
endif
|
||||
|
||||
Loading…
Reference in New Issue
Block a user