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added some j for plotting
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318
plugins/local/tc_scf/jast_schmos_90.irp.f
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318
plugins/local/tc_scf/jast_schmos_90.irp.f
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BEGIN_PROVIDER [integer , m_max_sm_7]
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&BEGIN_PROVIDER [integer , n_max_sm_7]
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&BEGIN_PROVIDER [integer , o_max_sm_7]
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implicit none
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BEGIN_DOC
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! maximum value of the "m", "n" and "o" integer in the Jastrow function as in Eq. (4)
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! of Schmidt,Moskowitz, JCP, 93, 4172 (1990) for the SM_7 version of Table IV
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END_DOC
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m_max_sm_7 = 4
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n_max_sm_7 = 0
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o_max_sm_7 = 4
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END_PROVIDER
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BEGIN_PROVIDER [integer , m_max_sm_9]
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&BEGIN_PROVIDER [integer , n_max_sm_9]
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&BEGIN_PROVIDER [integer , o_max_sm_9]
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implicit none
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BEGIN_DOC
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! maximum value of the "m", "n" and "o" integer in the Jastrow function as in Eq. (4)
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! of Schmidt,Moskowitz, JCP, 93, 4172 (1990) for the SM_9 version of Table IV
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END_DOC
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m_max_sm_9 = 4
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n_max_sm_9 = 2
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o_max_sm_9 = 4
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END_PROVIDER
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BEGIN_PROVIDER [integer , m_max_sm_17]
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&BEGIN_PROVIDER [integer , n_max_sm_17]
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&BEGIN_PROVIDER [integer , o_max_sm_17]
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implicit none
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BEGIN_DOC
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! maximum value of the "m", "n" and "o" integer in the Jastrow function as in Eq. (4)
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! of Schmidt,Moskowitz, JCP, 93, 4172 (1990) for the SM_17 version of Table IV
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END_DOC
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m_max_sm_17 = 6
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n_max_sm_17 = 2
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o_max_sm_17 = 6
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, c_mn_o_sm_7, (0:m_max_sm_7,0:n_max_sm_7,0:o_max_sm_7,2:10)]
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implicit none
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BEGIN_DOC
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!
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!c_mn_o_7(0:4,0:4,2:10) = coefficient for the SM_7 correlation factor as given is Table IV of
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! Schmidt,Moskowitz, JCP, 93, 4172 (1990)
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! the first index (0:4) is the "m" integer for the 1e part
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! the second index(0:0) is the "n" integer for the 1e part WHICH IS ALWAYS SET TO 0 FOR SM_7
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! the third index (0:4) is the "o" integer for the 2e part
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! the fourth index (2:10) is the nuclear charge of the atom
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END_DOC
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c_mn_o_sm_7 = 0.d0
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integer :: i
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do i = 2, 10 ! loop over nuclear charge
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c_mn_o_sm_7(0,0,1,i) = 0.5d0 ! all the linear terms are set to 1/2 to satisfy the anti-parallel spin condition
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enddo
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! He atom
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! two electron terms
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c_mn_o_sm_7(0,0,2,2) = 0.50516d0
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c_mn_o_sm_7(0,0,3,2) = -0.19313d0
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c_mn_o_sm_7(0,0,4,2) = 0.30276d0
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! one-electron terms
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c_mn_o_sm_7(2,0,0,2) = -0.16995d0
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c_mn_o_sm_7(3,0,0,2) = -0.34505d0
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c_mn_o_sm_7(4,0,0,2) = -0.54777d0
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! Ne atom
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! two electron terms
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c_mn_o_sm_7(0,0,2,10) = -0.792d0
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c_mn_o_sm_7(0,0,3,10) = 1.05232d0
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c_mn_o_sm_7(0,0,4,10) = -0.65615d0
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! one-electron terms
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c_mn_o_sm_7(2,0,0,10) = -0.13312d0
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c_mn_o_sm_7(3,0,0,10) = -0.00131d0
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c_mn_o_sm_7(4,0,0,10) = 0.09083d0
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, c_mn_o_sm_9, (0:m_max_sm_9,0:n_max_sm_9,0:o_max_sm_9,2:10)]
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implicit none
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BEGIN_DOC
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!
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!c_mn_o_9(0:4,0:4,2:10) = coefficient for the SM_9 correlation factor as given is Table IV of
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! Schmidt,Moskowitz, JCP, 93, 4172 (1990)
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! the first index (0:4) is the "m" integer for the 1e part
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! the second index(0:0) is the "n" integer for the 1e part WHICH IS ALWAYS SET TO 0 FOR SM_9
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! the third index (0:4) is the "o" integer for the 2e part
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! the fourth index (2:10) is the nuclear charge of the atom
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END_DOC
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c_mn_o_sm_9 = 0.d0
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integer :: i
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do i = 2, 10 ! loop over nuclear charge
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c_mn_o_sm_9(0,0,1,i) = 0.5d0 ! all the linear terms are set to 1/2 to satisfy the anti-parallel spin condition
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enddo
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! He atom
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! two electron terms
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c_mn_o_sm_9(0,0,2,2) = 0.50516d0
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c_mn_o_sm_9(0,0,3,2) = -0.19313d0
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c_mn_o_sm_9(0,0,4,2) = 0.30276d0
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! one-electron terms
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c_mn_o_sm_9(2,0,0,2) = -0.16995d0
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c_mn_o_sm_9(3,0,0,2) = -0.34505d0
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c_mn_o_sm_9(4,0,0,2) = -0.54777d0
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! Ne atom
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! two electron terms
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c_mn_o_sm_9(0,0,2,10) = -0.792d0
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c_mn_o_sm_9(0,0,3,10) = 1.05232d0
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c_mn_o_sm_9(0,0,4,10) = -0.65615d0
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! one-electron terms
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c_mn_o_sm_9(2,0,0,10) = -0.13312d0
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c_mn_o_sm_9(3,0,0,10) = -0.00131d0
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c_mn_o_sm_9(4,0,0,10) = 0.09083d0
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, c_mn_o_sm_17, (0:m_max_sm_17,0:n_max_sm_17,0:o_max_sm_17,2:10)]
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implicit none
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BEGIN_DOC
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!
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!c_mn_o_17(0:4,0:4,2:10) = coefficient for the SM_17 correlation factor as given is Table IV of
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! Schmidt,Moskowitz, JCP, 93, 4172 (1990)
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! the first index (0:4) is the "m" integer for the 1e part
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! the second index(0:0) is the "n" integer for the 1e part WHICH IS ALWAYS SET TO 0 FOR SM_17
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! the third index (0:4) is the "o" integer for the 2e part
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! the fourth index (2:10) is the nuclear charge of the atom
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END_DOC
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c_mn_o_sm_17 = 0.d0
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integer :: i
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do i = 2, 10 ! loop over nuclear charge
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c_mn_o_sm_17(0,0,1,i) = 0.5d0 ! all the linear terms are set to 1/2 to satisfy the anti-parallel spin condition
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enddo
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! He atom
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! two electron terms
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c_mn_o_sm_17(0,0,2,2) = 0.09239d0
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c_mn_o_sm_17(0,0,3,2) = -0.38664d0
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c_mn_o_sm_17(0,0,4,2) = 0.95764d0
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! one-electron terms
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c_mn_o_sm_17(2,0,0,2) = 0.23208d0
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c_mn_o_sm_17(3,0,0,2) = -0.45032d0
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c_mn_o_sm_17(4,0,0,2) = 0.82777d0
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c_mn_o_sm_17(2,2,0,2) = -4.15388d0
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! ee-n terms
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c_mn_o_sm_17(2,0,2,2) = 0.80622d0
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c_mn_o_sm_17(2,2,2,2) = 10.19704d0
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c_mn_o_sm_17(4,0,2,2) = -4.96259d0
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c_mn_o_sm_17(2,0,4,2) = -1.35647d0
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c_mn_o_sm_17(4,2,2,2) = -5.90907d0
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c_mn_o_sm_17(6,0,2,2) = 0.90343d0
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c_mn_o_sm_17(4,0,4,2) = 5.50739d0
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c_mn_o_sm_17(2,2,4,2) = -0.03154d0
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c_mn_o_sm_17(2,0,6,2) = -1.1051860
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! Ne atom
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! two electron terms
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c_mn_o_sm_17(0,0,2,10) = -0.80909d0
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c_mn_o_sm_17(0,0,3,10) = -0.00219d0
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c_mn_o_sm_17(0,0,4,10) = 0.59188d0
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! one-electron terms
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c_mn_o_sm_17(2,0,0,10) = -0.00567d0
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c_mn_o_sm_17(3,0,0,10) = 0.14011d0
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c_mn_o_sm_17(4,0,0,10) = -0.05671d0
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c_mn_o_sm_17(2,2,0,10) = -3.33767d0
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! ee-n terms
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c_mn_o_sm_17(2,0,2,10) = 1.95067d0
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c_mn_o_sm_17(2,2,2,10) = 6.83340d0
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c_mn_o_sm_17(4,0,2,10) = -3.29231d0
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c_mn_o_sm_17(2,0,4,10) = -2.44998d0
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c_mn_o_sm_17(4,2,2,10) = -2.13029d0
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c_mn_o_sm_17(6,0,2,10) = 2.25768d0
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c_mn_o_sm_17(4,0,4,10) = 1.97951d0
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c_mn_o_sm_17(2,2,4,10) = -2.0924160
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c_mn_o_sm_17(2,0,6,10) = 0.35493d0
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, b_I_sm_90,(2:10)]
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&BEGIN_PROVIDER [ double precision, d_I_sm_90,(2:10)]
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implicit none
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BEGIN_DOC
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! "b_I" and "d_I" parameters of Eqs. (4) and (5) of Schmidt,Moskowitz, JCP, 93, 4172 (1990)
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END_DOC
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b_I_sm_90 = 1.d0
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d_I_sm_90 = 1.d0
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END_PROVIDER
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subroutine get_full_sm_90_jastrow(r1,r2,rI,sm_j,i_charge, j_1e,j_2e,j_een,j_tot)
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implicit none
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double precision, intent(in) :: r1(3),r2(3),rI(3)
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integer, intent(in) :: sm_j, i_charge
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double precision, intent(out):: j_1e,j_2e,j_een,j_tot
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BEGIN_DOC
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! Jastrow function as in Eq. (4) of Schmidt,Moskowitz, JCP, 93, 4172 (1990)
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! the i_charge variable is the integer specifying the charge of the atom for the Jastrow
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! the sm_j integer variable represents the "quality" of the jastrow : sm_j = 7, 9, 17
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END_DOC
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double precision :: r_inucl,r_jnucl,r_ij,b_I, d_I
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b_I = b_I_sm_90(i_charge)
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d_I = d_I_sm_90(i_charge)
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call get_rescaled_variables_j_sm_90(r1,r2,rI,b_I,d_I,r_inucl,r_jnucl,r_ij)
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call jastrow_func_sm_90(r_inucl,r_jnucl,r_ij,sm_j,i_charge, j_1e,j_2e,j_een,j_tot)
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end
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subroutine get_rescaled_variables_j_sm_90(r1,r2,rI,b_I,d_I,r_inucl,r_jnucl,r_ij)
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implicit none
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BEGIN_DOC
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! rescaled variables of Eq. (5) and (6) of Schmidt,Moskowitz, JCP, 93, 4172 (1990)
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! the "b_I" and "d_I" parameters are the same as in Eqs. (5) and (6)
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END_DOC
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double precision, intent(in) :: r1(3),r2(3),rI(3)
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double precision, intent(in) :: b_I, d_I
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double precision, intent(out):: r_inucl,r_jnucl,r_ij
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double precision :: rin, rjn, rij
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integer :: i
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rin = 0.d0
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rjn = 0.d0
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rij = 0.d0
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do i = 1,3
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rin += (r1(i) - rI(i)) * (r1(i) - rI(i))
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rjn += (r2(i) - rI(i)) * (r2(i) - rI(i))
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rij += (r2(i) - r1(i)) * (r2(i) - r1(i))
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enddo
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rin = dsqrt(rin)
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rjn = dsqrt(rjn)
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rij = dsqrt(rij)
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r_inucl = b_I * rin/(1.d0 + b_I * rin)
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r_jnucl = b_I * rjn/(1.d0 + b_I * rjn)
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r_ij = d_I * rij/(1.d0 + b_I * rij)
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end
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subroutine jastrow_func_sm_90(r_inucl,r_jnucl,r_ij,sm_j,i_charge, j_1e,j_2e,j_een,j_tot)
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implicit none
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BEGIN_DOC
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! Jastrow function as in Eq. (4) of Schmidt,Moskowitz, JCP, 93, 4172 (1990)
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! Here the r_inucl, r_jnucl are the rescaled variables as defined in Eq. (5) with "b_I"
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! r_ij is the rescaled variable as defined in Eq. (6) with "d_I"
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! the i_charge variable is the integer specifying the charge of the atom for the Jastrow
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! the sm_j integer variable represents the "quality" of the jastrow : sm_j = 7, 9, 17
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!
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! it returns the j_1e : sum of terms with "o" = "n" = 0, "m" /= 0,
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! j_2e : sum of terms with "m" = "n" = 0, "o" /= 0,
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! j_een : sum of terms with "m" /=0, "n" /= 0, "o" /= 0,
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! j_tot : the total sum
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END_DOC
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double precision, intent(in) :: r_inucl,r_jnucl,r_ij
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integer, intent(in) :: sm_j,i_charge
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double precision, intent(out):: j_1e,j_2e,j_een,j_tot
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j_1e = 0.D0
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j_2e = 0.D0
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j_een = 0.D0
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double precision :: delta_mn,jastrow_sm_90_atomic
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integer :: m,n,o
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BEGIN_TEMPLATE
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! pure 2e part
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n = 0
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m = 0
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if(sm_j == $X )then
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do o = 1, o_max_sm_$X
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if(dabs(c_mn_o_sm_$X(m,n,o,i_charge)).lt.1.d-10)cycle
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j_2e += c_mn_o_sm_$X(m,n,o,i_charge) * jastrow_sm_90_atomic(m,n,o,i_charge,r_inucl,r_jnucl,r_ij)
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enddo
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! else
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! print*,'sm_j = ',sm_j
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! print*,'not implemented, stop'
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! stop
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endif
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! pure one-e part
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o = 0
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if(sm_j == $X)then
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do n = 2, n_max_sm_$X
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do m = 2, m_max_sm_$X
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j_1e += c_mn_o_sm_$X(m,n,o,i_charge) * jastrow_sm_90_atomic(m,n,o,i_charge,r_inucl,r_jnucl,r_ij)
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enddo
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enddo
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! else
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! print*,'sm_j = ',sm_j
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! print*,'not implemented, stop'
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! stop
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endif
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! e-e-n part
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if(sm_j == $X)then
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do o = 1, o_max_sm_$X
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do m = 2, m_max_sm_$X
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do n = 2, n_max_sm_$X
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j_een += c_mn_o_sm_$X(m,n,o,i_charge) * jastrow_sm_90_atomic(m,n,o,i_charge,r_inucl,r_jnucl,r_ij)
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enddo
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enddo
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enddo
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else
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! print*,'sm_j = ',sm_j
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! print*,'not implemented, stop'
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! stop
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endif
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j_tot = j_1e + j_2e + j_een
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SUBST [ X]
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7 ;;
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9 ;;
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17 ;;
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END_TEMPLATE
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end
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double precision function jastrow_sm_90_atomic(m,n,o,i_charge,r_inucl,r_jnucl,r_ij)
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implicit none
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BEGIN_DOC
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! contribution to the function of Eq. (4) of Schmidt,Moskowitz, JCP, 93, 4172 (1990)
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! for a given m,n,o and atom
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END_DOC
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double precision, intent(in) :: r_inucl,r_jnucl,r_ij
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integer , intent(in) :: m,n,o,i_charge
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double precision :: delta_mn
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if(m==n)then
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delta_mn = 0.5d0
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else
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delta_mn = 1.D0
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endif
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jastrow_sm_90_atomic = delta_mn * (r_inucl**m * r_jnucl**n + r_jnucl**m * r_inucl**n)*r_ij**o
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end
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69
plugins/local/tc_scf/plot_j_schMos.irp.f
Normal file
69
plugins/local/tc_scf/plot_j_schMos.irp.f
Normal file
@ -0,0 +1,69 @@
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program plot_j
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implicit none
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double precision :: r1(3),rI(3),r2(3)
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double precision :: r12,dx,xmax, j_1e,j_2e,j_een,j_tot
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double precision :: j_mu_F_x_j
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integer :: i,nx,m,i_charge,sm_j
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character*(128) :: output
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integer :: i_unit_output_He_sm_7,i_unit_output_Ne_sm_7
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integer :: i_unit_output_He_sm_17,i_unit_output_Ne_sm_17
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integer :: getUnitAndOpen
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output='J_SM_7_He'
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i_unit_output_He_sm_7 = getUnitAndOpen(output,'w')
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output='J_SM_7_Ne'
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i_unit_output_Ne_sm_7 = getUnitAndOpen(output,'w')
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output='J_SM_17_He'
|
||||
i_unit_output_He_sm_17 = getUnitAndOpen(output,'w')
|
||||
output='J_SM_17_Ne'
|
||||
i_unit_output_Ne_sm_17 = getUnitAndOpen(output,'w')
|
||||
|
||||
rI = 0.d0
|
||||
r1 = 0.d0
|
||||
r2 = 0.d0
|
||||
r1(1) = 1.5d0
|
||||
xmax = 20.d0
|
||||
r2(1) = -xmax*0.5d0
|
||||
nx = 1000
|
||||
dx = xmax/dble(nx)
|
||||
do i = 1, nx
|
||||
r12 = 0.d0
|
||||
do m = 1, 3
|
||||
r12 += (r1(m) - r2(m))*(r1(m) - r2(m))
|
||||
enddo
|
||||
r12 = dsqrt(r12)
|
||||
double precision :: jmu,env_nucl,jmu_env,jmu_scaled, jmu_scaled_env
|
||||
double precision :: b_I,d_I,r_inucl,r_jnucl,r_ij
|
||||
b_I = 1.D0
|
||||
d_I = 1.D0
|
||||
call get_rescaled_variables_j_sm_90(r1,r2,rI,b_I,d_I,r_inucl,r_jnucl,r_ij)
|
||||
jmu=j_mu_F_x_j(r12)
|
||||
jmu_scaled=j_mu_F_x_j(r_ij)
|
||||
jmu_env = jmu * env_nucl(r1) * env_nucl(r2)
|
||||
! jmu_scaled_env= jmu_scaled * (1.d0 - env_coef(1) * dexp(-env_expo(1)*r_inucl**2)) * (1.d0 - env_coef(1) * dexp(-env_expo(1)*r_jnucl**2))
|
||||
jmu_scaled_env= jmu_scaled * env_nucl(r1) * env_nucl(r2)
|
||||
! He
|
||||
i_charge = 2
|
||||
! SM 7 Jastrow
|
||||
sm_j = 7
|
||||
call get_full_sm_90_jastrow(r1,r2,rI,sm_j,i_charge, j_1e,j_2e,j_een,j_tot)
|
||||
write(i_unit_output_He_sm_7,'(100(F16.10,X))')r2(1),r12,j_mu_F_x_j(r12), j_1e,j_2e,j_een,j_tot,jmu_env,jmu_scaled,jmu_scaled_env
|
||||
! SM 17 Jastrow
|
||||
sm_j = 17
|
||||
call get_full_sm_90_jastrow(r1,r2,rI,sm_j,i_charge, j_1e,j_2e,j_een,j_tot)
|
||||
write(i_unit_output_He_sm_17,'(100(F16.10,X))')r2(1),r12,j_mu_F_x_j(r12), j_1e,j_2e,j_een,j_tot,jmu_env,jmu_scaled,jmu_scaled_env
|
||||
! Ne
|
||||
i_charge = 10
|
||||
! SM 7 Jastrow
|
||||
sm_j = 7
|
||||
call get_full_sm_90_jastrow(r1,r2,rI,sm_j,i_charge, j_1e,j_2e,j_een,j_tot)
|
||||
write(i_unit_output_Ne_sm_7,'(100(F16.10,X))')r2(1),r12,j_mu_F_x_j(r12), j_1e,j_2e,j_een,j_tot,jmu_env,jmu_scaled,jmu_scaled_env
|
||||
! SM 17 Jastrow
|
||||
sm_j = 17
|
||||
call get_full_sm_90_jastrow(r1,r2,rI,sm_j,i_charge, j_1e,j_2e,j_een,j_tot)
|
||||
write(i_unit_output_Ne_sm_17,'(100(F16.10,X))')r2(1),r12,j_mu_F_x_j(r12), j_1e,j_2e,j_een,j_tot,jmu_env,jmu_scaled,jmu_scaled_env
|
||||
r2(1) += dx
|
||||
enddo
|
||||
|
||||
end
|
||||
@ -845,7 +845,13 @@ subroutine fill_buffer_$DOUBLE(i_generator, sp, h1, h2, bannedOrb, banned, fock_
|
||||
if (h0_type == 'CFG') then
|
||||
w = min(w, e_pert(istate) * s_weight(istate,istate)) / c0_weight(istate)
|
||||
else
|
||||
! if(dabs(e_pert(istate) * s_weight(istate,istate)).gt.1.d-5)then
|
||||
! print*,w,e_pert(istate) * s_weight(istate,istate)
|
||||
! endif
|
||||
w = min(w, e_pert(istate) * s_weight(istate,istate))
|
||||
! if(dabs(e_pert(istate) * s_weight(istate,istate)).gt.1.d-5)then
|
||||
! print*,w
|
||||
! endif
|
||||
endif
|
||||
|
||||
end select
|
||||
@ -883,6 +889,10 @@ subroutine fill_buffer_$DOUBLE(i_generator, sp, h1, h2, bannedOrb, banned, fock_
|
||||
w *= dsqrt(dble(n))
|
||||
endif
|
||||
|
||||
if(dabs(w).gt.1.d-5)then
|
||||
print*,w,buf%mini
|
||||
endif
|
||||
|
||||
if(w <= buf%mini) then
|
||||
call add_to_selection_buffer(buf, det, w)
|
||||
end if
|
||||
|
||||
Loading…
Reference in New Issue
Block a user