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explicit data read from the block
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Ravindra Shinde
parent
b69b89d558
commit
9e5e51d3df
@ -212,7 +212,7 @@ PROGRAM iochamp
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if (.not. fdf_block('molecule', bfdf)) then
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! External file reading
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write(6,*) 'Reading coordinates of the moleculle from an external file'
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write(6,*) 'Reading coordinates of the molecule from an external file'
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ia = 1
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open (unit=12,file=file_molecule, iostat=iostat, action='read' )
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@ -227,18 +227,15 @@ PROGRAM iochamp
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read(12,*) symbol(i), cent(1,i), cent(2,i), cent(3,i)
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enddo
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close(12)
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endif
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write(6,*) 'Coordinates from Molecule load construct: '
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do ia= 1, natoms
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write(6,'(A4,3F10.6)') symbol(ia), (cent(i,ia),i=1,3)
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enddo
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write(6,'(A)')
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write(6,*) '------------------------------------------------------'
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write(6,*) 'Coordinates from Molecule load construct: '
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do ia= 1, natoms
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write(6,'(A4,3F10.6)') symbol(ia), (cent(i,ia),i=1,3)
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enddo
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endif
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write(6,'(A)')
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write(6,*) '------------------------------------------------------'
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@ -266,20 +263,19 @@ PROGRAM iochamp
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ia = ia + 1
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endif
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enddo
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endif
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write(6,*) 'Coordinates from Molecule block: '
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do ia= 1, natoms
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write(6,'(A4,3F10.6)') symbol(ia), (cent(i,ia),i=1,3)
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enddo
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write(6,*) 'Coordinates from single line Molecule block: '
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do ia= 1, natoms
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write(6,'(A4,3F10.6)') symbol(ia), (cent(i,ia),i=1,3)
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enddo
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endif
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write(6,'(A)')
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write(6,*) '------------------------------------------------------'
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! Molecule coordinate block begins here
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! Molecule coordinate block begins here for demonstration
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if (fdf_block('Coordinates', bfdf)) then
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ia = 1
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@ -290,18 +286,12 @@ PROGRAM iochamp
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enddo
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ia = ia + 1
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enddo
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na = ia - 1
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endif
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if (fdf_block('Coordinates', bfdf)) then
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write(6,*) 'Coordinates:'
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do ia = 1, na
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write(6,'(A, 4x, 3F10.6)') symbol(ia), (xa(i,ia),i=1,3)
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write(6,*) 'Coordinates from explicit data block:'
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do j = 1, ia
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write(6,'(A, 4x, 3F10.6)') symbol(j), (xa(i,j),i=1,3)
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enddo
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endif
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write(6,*) '------------------------------------------------------'
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@ -353,12 +343,12 @@ PROGRAM iochamp
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endif
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if (fdf_block('Coordinates', bfdf)) then
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write(6,*) 'Coordinates:'
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do ia = 1, na
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write(6,'(A, 4x, 3F10.6)') symbol(ia), (xa(i,ia),i=1,3)
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enddo
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endif
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! if (fdf_block('Coordinates', bfdf)) then
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! write(6,*) 'Coordinates:'
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! do ia = 1, na
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! write(6,'(A, 4x, 3F10.6)') symbol(ia), (xa(i,ia),i=1,3)
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! enddo
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! endif
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write(6,*) '------------------------------------------------------'
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@ -12,17 +12,23 @@ load basis BFD-T-normf0.bas
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load determinants TZ_1M_500.det
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%block molecule < caffeine.xyz
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#%block determinants
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#%end block
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#%block molecule < caffeine.xyz
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%block Coordinates
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C 0.00000 1.40272 0
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H 0.00000 2.49029 0
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C -1.21479 0.70136 0
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H -2.15666 1.24515 0
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C -1.21479 -0.70136 0
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H -2.15666 -1.24515 0
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C 0.00000 -1.40272 0
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H 0.00000 -2.49029 0
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C 1.21479 -0.70136 0
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H 2.15666 -1.24515 0
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C 1.21479 0.70136 0
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H 2.15666 1.24515 0
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%endblock
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%module optimization
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@ -31,13 +37,11 @@ load determinants TZ_1M_500.det
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optimize_jastrow yes
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optimize_orbitals true
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sr_tau 0.025
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sr_eps 0.001
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sr_adiag 0.01
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energy_tol 1.0E-5
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ncore 0 no_active 0
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nextorb 280 ; nblk_max 200
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nopt_iter 2
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@ -32,33 +32,18 @@ etrial -408.1744362 eV
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# above item originally: etrial -15.00000000 Ha
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excess_charge 0 # default value
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multiplicity 1 # default value
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%block molecule
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%block molecule
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24
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molecule 1,3,7-Trimethylpurine-2,6-dione
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N 1.5808 0.7027 -0.2279
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C 1.7062 -0.7374 -0.2126
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N 0.5340 -1.5671 -0.3503
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C 0.3231 1.3600 0.0274
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C -0.8123 0.4553 0.0817
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C -0.6967 -0.9322 -0.0662
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N -2.1886 0.6990 0.2783
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C -2.8512 -0.5205 0.2532
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N -1.9537 -1.5188 0.0426
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C 0.6568 -3.0274 -0.1675
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O 2.8136 -1.2558 -0.1693
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O 0.2849 2.5744 0.1591
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C -2.8096 2.0031 0.5032
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C 2.8301 1.5004 -0.1968
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H -3.9271 -0.6787 0.3762
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H 1.4823 -3.4046 -0.7865
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H -0.2708 -3.5204 -0.4868
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H 0.8567 -3.2990 0.8788
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H -2.4123 2.7478 -0.2017
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H -2.6042 2.3621 1.5221
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H -3.8973 1.9344 0.3695
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H 3.5959 1.0333 -0.8314
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H 3.2249 1.5791 0.8255
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H 2.6431 2.5130 -0.5793
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%endblock molecule
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%block Coordinates
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C 0.00000 1.40272 0
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H 0.00000 2.49029 0
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C -1.21479 0.70136 0
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H -2.15666 1.24515 0
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C -1.21479 -0.70136 0
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H -2.15666 -1.24515 0
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C 0.00000 -1.40272 0
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H 0.00000 -2.49029 0
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C 1.21479 -0.70136 0
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H 2.15666 -1.24515 0
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C 1.21479 0.70136 0
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H 2.15666 1.24515 0
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%endblock Coordinates
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#:defined? determinants T
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