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@ -23,14 +23,14 @@ Documentation
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.. Do not edit this section. It was auto-generated from the
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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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.. NEEDED_MODULES file.
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`fill_h_apply_buffer_cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f#L6>`_
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`fill_h_apply_buffer_cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f#L/subroutine fill_H_apply_buffer_cisd(n_selected,det_buffer,Nint)/;">`_
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Fill the H_apply buffer with determiants for CISD
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Fill the H_apply buffer with determiants for CISD
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`h_apply_cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f#L43>`_
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`h_apply_cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f#L/subroutine H_apply_cisd/;">`_
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Calls H_apply on the HF determinant and selects all connected single and double
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry).
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excitations (of the same symmetry).
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`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/cisd.irp.f#L1>`_
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`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/cisd.irp.f#L/subroutine cisd/;">`_
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None
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None
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@ -1,29 +0,0 @@
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OPENMP =1
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PROFILE =0
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DEBUG = 0
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IRPF90_FLAGS+= --align=32
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FC = ifort -g
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FCFLAGS=
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FCFLAGS+= -xHost
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#FCFLAGS+= -xAVX
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FCFLAGS+= -O2
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FCFLAGS+= -ip
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FCFLAGS+= -opt-prefetch
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FCFLAGS+= -ftz
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MKL=-mkl=parallel
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ifeq ($(PROFILE),1)
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FC += -p -g
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CXX += -pg
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endif
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ifeq ($(OPENMP),1)
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FC += -openmp
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CXX += -fopenmp
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endif
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ifeq ($(DEBUG),1)
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FC += -C -traceback -fpe0
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#FCFLAGS =-O0
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endif
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@ -130,3 +130,11 @@ Needed Modules
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* `DensityMatrix <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix>`_
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* `DensityMatrix <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix>`_
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* `CISD <http://github.com/LCPQ/quantum_package/tree/master/src/CISD>`_
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* `CISD <http://github.com/LCPQ/quantum_package/tree/master/src/CISD>`_
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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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