mirror of
https://github.com/TREX-CoE/fparser.git
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libfdf parser :: integer, floats, strings and logical variables read properly
This commit is contained in:
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6de5df2119
commit
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src/Makefile
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src/Makefile
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#/a makefile for modules
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include ../make.inc
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# location of needed modules
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modflags=$(basemod_flags) \
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$(mod_flag)../elpa/src
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# list of modules
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modules = \
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io_files.o \
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io_global.o \
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parameters.o \
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parser.o \
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read_cards.o \
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read_input.o \
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read_namelists.o \
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io_base.o
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#hdf5_qe.o\
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#h5_module.o\
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# list of subroutines and functions (not modules)
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objs = \
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inpfile.o \
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plot_io.o \
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test_input_file.o
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all : libio08.a
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## the following is needed only for lapack compiled from sources
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libio08.a: $(modules) $(objs)
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$(ar) $(arflags) $@ $?
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$(ranlib) $@
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clean :
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- /bin/rm -f *.o *.a *.d *.i *~ *_tmp.f90 *.mod *.l
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include make.depend
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src/TZ_1M_15k.orb
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src/TZ_1M_15k.orb
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lcao 226 226 1
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|
||||
-1.761573E+01 9.725509E-01 2.438086E+00 -5.199742E-01 3.742785E+00 -3.304984E+00 2.741988E+00 1.199751E+01 1.453310E+00 -1.500358E+00 -5.074451E+00 -1.343065E-15 2.029698E-15 2.424578E-15 1.326673E+00 1.716278E-01 -2.081247E+00 7.272017E-02 2.258458E+00 7.608366E-02 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -1.874946E+00 1.149103E+00 0.000000E+00 1.352779E-01 0.000000E+00 -9.977089E-01 0.000000E+00 -1.247716E+00 4.163249E-01 0.000000E+00 -1.761573E+01 9.725509E-01 2.438086E+00 -5.199742E-01 3.742785E+00 3.304984E+00 -2.741988E+00 -1.199751E+01 -1.453310E+00 1.500358E+00 5.074451E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.326673E+00 1.716278E-01 -2.081247E+00 7.272017E-02 2.258458E+00 7.608366E-02 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.874946E+00 -1.149103E+00 0.000000E+00 -1.352779E-01 0.000000E+00 9.977089E-01 0.000000E+00 1.247716E+00 -4.163249E-01 0.000000E+00 1.906834E+01 -1.311051E+00 -1.676635E+00 1.703728E-01 -4.074768E+00 -3.430114E+00 2.490946E+00 1.209307E+01 1.324081E+00 -1.178661E+00 -5.164235E+00 1.138093E-15 -1.152548E-15 -2.335919E-15 -1.531324E+00 -2.702044E-01 1.838495E+00 1.095765E-02 -1.806027E+00 1.539809E-02 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -2.109089E+00 1.051644E+00 0.000000E+00 -9.326302E-02 0.000000E+00 -1.084379E+00 0.000000E+00 -1.185217E+00 4.628120E-01 0.000000E+00 1.906834E+01 -1.311051E+00 -1.676635E+00 1.703728E-01 -4.074768E+00 3.430114E+00 -2.490946E+00 -1.209307E+01 -1.324081E+00 1.178661E+00 5.164235E+00 0.000000E+00 1.084704E-15 1.165355E-15 -1.531324E+00 -2.702044E-01 1.838495E+00 1.095765E-02 -1.806027E+00 1.539809E-02 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 2.109089E+00 -1.051644E+00 0.000000E+00 9.326302E-02 0.000000E+00 1.084379E+00 0.000000E+00 1.185217E+00 -4.628120E-01 0.000000E+00 -4.256130E-02 -2.793252E-01 -1.261609E-01 -4.269224E-02 -5.713902E-02 1.216149E-02 2.872767E-01 5.486773E-02 0.000000E+00 0.000000E+00 1.188466E-01 6.653263E-02 3.232219E-02 0.000000E+00 0.000000E+00 -4.256130E-02 -2.793252E-01 -1.261609E-01 -4.269224E-02 5.713902E-02 -1.216149E-02 -2.872767E-01 -5.486773E-02 0.000000E+00 0.000000E+00 1.188466E-01 6.653263E-02 3.232219E-02 0.000000E+00 0.000000E+00 -1.353620E-02 -3.024034E-01 2.597998E-01 5.444345E-02 7.426777E-02 3.675419E-02 2.913628E-01 -4.300015E-02 0.000000E+00 0.000000E+00 -1.480946E-01 -7.771596E-02 -6.619763E-03 0.000000E+00 0.000000E+00 -1.353620E-02 -3.024034E-01 2.597998E-01 5.444345E-02 -7.426777E-02 -3.675419E-02 -2.913628E-01 4.300015E-02 0.000000E+00 0.000000E+00 -1.480946E-01 -7.771596E-02 -6.619763E-03 0.000000E+00 0.000000E+00 -2.137904E-01 -6.231722E-01 -2.106199E-01 -1.665982E-01 -4.003908E-01 -1.424838E-01 -3.115119E-01 -8.889501E-02 0.000000E+00 0.000000E+00 1.552331E-01 -6.144899E-02 -9.889419E-02 0.000000E+00 0.000000E+00 -2.137904E-01 -6.231722E-01 -2.106199E-01 -1.665982E-01 4.003908E-01 1.424838E-01 3.115119E-01 8.889501E-02 0.000000E+00 0.000000E+00 1.552331E-01 -6.144899E-02 -9.889419E-02 0.000000E+00 0.000000E+00
|
||||
2.198177E+01 -1.403161E+00 1.312113E-01 1.599046E+00 -4.797019E+00 1.343597E+00 -1.601333E+00 -5.718988E+00 -2.336927E+00 1.479276E+00 7.975520E+00 0.000000E+00 0.000000E+00 2.898764E-15 -2.605247E+00 -1.985587E-01 2.338648E+00 -5.525163E-03 -6.835100E-01 -3.323000E-03 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 7.465044E-01 -1.787826E+00 0.000000E+00 -3.989870E-02 0.000000E+00 5.317740E-01 0.000000E+00 4.506091E-01 -8.548346E-01 0.000000E+00 -2.198177E+01 1.403161E+00 -1.312113E-01 -1.599046E+00 4.797019E+00 1.343597E+00 -1.601333E+00 -5.718988E+00 -2.336927E+00 1.479276E+00 7.975520E+00 1.063756E-15 0.000000E+00 -1.011169E-15 2.605247E+00 1.985587E-01 -2.338648E+00 5.525163E-03 6.835100E-01 3.323000E-03 1.023803E-15 0.000000E+00 0.000000E+00 0.000000E+00 7.465044E-01 -1.787826E+00 0.000000E+00 -3.989870E-02 0.000000E+00 5.317740E-01 0.000000E+00 4.506091E-01 -8.548346E-01 0.000000E+00 -1.828451E+01 1.311801E+00 5.644420E-01 2.549659E-02 3.980101E+00 2.602559E+00 -2.624369E+00 -1.030054E+01 -1.518716E+00 1.228529E+00 5.283273E+00 0.000000E+00 0.000000E+00 -2.618203E-15 1.496226E+00 2.481135E-01 -1.152995E+00 -4.427489E-02 1.984173E+00 5.803694E-02 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.408956E+00 -1.291575E+00 1.279403E-15 -1.133989E-01 0.000000E+00 7.999919E-01 0.000000E+00 9.277061E-01 -5.640690E-01 0.000000E+00 1.828451E+01 -1.311801E+00 -5.644420E-01 -2.549659E-02 -3.980101E+00 2.602559E+00 -2.624369E+00 -1.030054E+01 -1.518716E+00 1.228529E+00 5.283273E+00 0.000000E+00 0.000000E+00 0.000000E+00 -1.496226E+00 -2.481135E-01 1.152995E+00 4.427489E-02 -1.984173E+00 -5.803694E-02 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.408956E+00 -1.291575E+00 0.000000E+00 -1.133989E-01 0.000000E+00 7.999919E-01 0.000000E+00 9.277061E-01 -5.640690E-01 0.000000E+00 2.432920E-01 6.867983E-01 1.088009E-01 1.830488E-01 -5.996868E-03 8.000842E-02 -4.413659E-01 -2.101642E-01 0.000000E+00 0.000000E+00 -1.200849E-01 -6.943502E-02 -4.664118E-02 0.000000E+00 0.000000E+00 -2.432920E-01 -6.867983E-01 -1.088009E-01 -1.830488E-01 -5.996868E-03 8.000842E-02 -4.413659E-01 -2.101642E-01 0.000000E+00 0.000000E+00 1.200849E-01 6.943502E-02 4.664118E-02 0.000000E+00 0.000000E+00 -1.187231E-01 -1.300089E+00 -2.888397E-01 -1.467881E-01 1.329390E-02 5.747278E-02 -4.177575E-01 -3.315360E-01 0.000000E+00 0.000000E+00 1.690007E-01 -8.857975E-04 3.098987E-03 0.000000E+00 0.000000E+00 1.187231E-01 1.300089E+00 2.888397E-01 1.467881E-01 1.329390E-02 5.747278E-02 -4.177575E-01 -3.315360E-01 0.000000E+00 0.000000E+00 -1.690007E-01 8.857975E-04 -3.098987E-03 0.000000E+00 0.000000E+00 -2.841044E-02 3.915531E-01 1.603093E-01 -1.555484E-02 1.789859E-01 1.271070E-01 3.653474E-02 1.597364E-02 0.000000E+00 0.000000E+00 -1.006427E-01 5.310457E-02 9.650821E-03 0.000000E+00 0.000000E+00 2.841044E-02 -3.915531E-01 -1.603093E-01 1.555484E-02 1.789859E-01 1.271070E-01 3.653474E-02 1.597364E-02 0.000000E+00 0.000000E+00 1.006427E-01 -5.310457E-02 -9.650821E-03 0.000000E+00 0.000000E+00
|
||||
end
|
504
src/TZ_1M_500.det
Normal file
504
src/TZ_1M_500.det
Normal file
File diff suppressed because one or more lines are too long
14
src/benzene.xyz
Normal file
14
src/benzene.xyz
Normal file
@ -0,0 +1,14 @@
|
||||
12
|
||||
benzene example
|
||||
C 0.00000 1.40272 0.00000
|
||||
H 0.00000 2.49029 0.00000
|
||||
C -1.21479 0.70136 0.00000
|
||||
H -2.15666 1.24515 0.00000
|
||||
C -1.21479 -0.70136 0.00000
|
||||
H -2.15666 -1.24515 0.00000
|
||||
C 0.00000 -1.40272 0.00000
|
||||
H 0.00000 -2.49029 0.00000
|
||||
C 1.21479 -0.70136 0.00000
|
||||
H 2.15666 -1.24515 0.00000
|
||||
C 1.21479 0.70136 0.00000
|
||||
H 2.15666 1.24515 0.00000
|
62
src/buckyball.xyz
Normal file
62
src/buckyball.xyz
Normal file
@ -0,0 +1,62 @@
|
||||
60
|
||||
buckyball.qcout
|
||||
C -1.17573 1.42438 3.03142
|
||||
C 0.00000 0.69776 3.48093
|
||||
C 0.00000 -0.69776 3.48093
|
||||
C -1.17573 -1.42438 3.03142
|
||||
C -2.30467 -0.72682 2.60022
|
||||
C -2.30467 0.72682 2.60022
|
||||
C 1.17573 1.42438 3.03142
|
||||
C 1.17573 -1.42438 3.03142
|
||||
C -0.72682 -2.60022 2.30467
|
||||
C -3.03142 -1.17573 1.42438
|
||||
C -3.03142 1.17573 1.42438
|
||||
C -0.72682 2.60022 2.30467
|
||||
C -2.60022 -2.30467 0.72682
|
||||
C -1.42438 -3.03142 1.17573
|
||||
C -2.60022 -2.30467 -0.72682
|
||||
C -0.69776 -3.48093 0.00000
|
||||
C 2.30467 0.72682 2.60022
|
||||
C 0.72682 -2.60022 2.30467
|
||||
C -1.42438 -3.03142 -1.17573
|
||||
C 1.42438 -3.03142 1.17573
|
||||
C 2.30467 -0.72682 2.60022
|
||||
C -3.48093 0.00000 0.69776
|
||||
C -2.60022 2.30467 0.72682
|
||||
C 3.03142 1.17573 1.42438
|
||||
C -1.42438 3.03142 1.17573
|
||||
C 0.72682 2.60022 2.30467
|
||||
C -2.60022 2.30467 -0.72682
|
||||
C -0.69776 3.48093 0.00000
|
||||
C 1.42438 3.03142 1.17573
|
||||
C 0.69776 -3.48093 0.00000
|
||||
C -3.48093 0.00000 -0.69776
|
||||
C 3.03142 -1.17573 1.42438
|
||||
C -1.42438 3.03142 -1.17573
|
||||
C 0.69776 3.48093 0.00000
|
||||
C 2.60022 2.30467 0.72682
|
||||
C 2.60022 2.30467 -0.72682
|
||||
C 3.48093 0.00000 0.69776
|
||||
C 2.60022 -2.30467 0.72682
|
||||
C 2.60022 -2.30467 -0.72682
|
||||
C 1.42438 3.03142 -1.17573
|
||||
C 0.72682 2.60022 -2.30467
|
||||
C 1.17573 1.42438 -3.03142
|
||||
C -0.72682 2.60022 -2.30467
|
||||
C -3.03142 -1.17573 -1.42438
|
||||
C 3.03142 -1.17573 -1.42438
|
||||
C -3.03142 1.17573 -1.42438
|
||||
C -2.30467 0.72682 -2.60022
|
||||
C 3.48093 0.00000 -0.69776
|
||||
C 1.42438 -3.03142 -1.17573
|
||||
C 0.72682 -2.60022 -2.30467
|
||||
C 3.03142 1.17573 -1.42438
|
||||
C 2.30467 0.72682 -2.60022
|
||||
C -1.17573 1.42438 -3.03142
|
||||
C 0.00000 0.69776 -3.48093
|
||||
C 2.30467 -0.72682 -2.60022
|
||||
C -2.30467 -0.72682 -2.60022
|
||||
C -0.72682 -2.60022 -2.30467
|
||||
C 1.17573 -1.42438 -3.03142
|
||||
C -1.17573 -1.42438 -3.03142
|
||||
C 0.00000 -0.69776 -3.48093
|
26
src/caffeine.xyz
Normal file
26
src/caffeine.xyz
Normal file
@ -0,0 +1,26 @@
|
||||
24
|
||||
1,3,7-Trimethylpurine-2,6-dione
|
||||
N 1.5808 0.7027 -0.2279
|
||||
C 1.7062 -0.7374 -0.2126
|
||||
N 0.5340 -1.5671 -0.3503
|
||||
C 0.3231 1.3600 0.0274
|
||||
C -0.8123 0.4553 0.0817
|
||||
C -0.6967 -0.9322 -0.0662
|
||||
N -2.1886 0.6990 0.2783
|
||||
C -2.8512 -0.5205 0.2532
|
||||
N -1.9537 -1.5188 0.0426
|
||||
C 0.6568 -3.0274 -0.1675
|
||||
O 2.8136 -1.2558 -0.1693
|
||||
O 0.2849 2.5744 0.1591
|
||||
C -2.8096 2.0031 0.5032
|
||||
C 2.8301 1.5004 -0.1968
|
||||
H -3.9271 -0.6787 0.3762
|
||||
H 1.4823 -3.4046 -0.7865
|
||||
H -0.2708 -3.5204 -0.4868
|
||||
H 0.8567 -3.2990 0.8788
|
||||
H -2.4123 2.7478 -0.2017
|
||||
H -2.6042 2.3621 1.5221
|
||||
H -3.8973 1.9344 0.3695
|
||||
H 3.5959 1.0333 -0.8314
|
||||
H 3.2249 1.5791 0.8255
|
||||
H 2.6431 2.5130 -0.5793
|
4
src/cas1010.sym
Normal file
4
src/cas1010.sym
Normal file
@ -0,0 +1,4 @@
|
||||
sym_labels 4 226
|
||||
1 AG 3 AU 4 BG 2 BU
|
||||
1 2 2 1 1 2 1 2 1 3 4 3 4 2 2 1 1 2 2 1 1 2 2 1 2 1 4 1 2 1 3 2 1 3 2 1 4 3 2 4 3 1 2 2 4 1 1 2 2 2 3 1 4 1 2 1 1 2 1 2 4 1 2 3 3 4 1 2 1 2 1 1 2 3 4 2 1 2 3 1 4 1 2 1 2 3 2 2 1 4 2 1 4 2 3 1 3 4 2 1 3 2 1 4 2 3 4 1 1 2 2 1 3 1 4 1 2 1 2 3 4 2 1 2 3 1 2 4 1 2 3 4 3 4 2 1 3 4 1 3 2 3 4 2 1 2 4 3 1 1 4 2 2 1 2 1 3 2 1 4 1 3 2 2 2 4 1 1 4 1 1 3 3 2 2 3 1 2 4 1 1 2 4 2 3 1 1 3 2 4 2 4 3 1 4 2 1 4 1 2 2 3 1 2 1 2 1 1 2 2 2 1 1 1 2 1 2 2 1 2 1 2 1 2 1 2
|
||||
end
|
302
src/iochamp.f90
Normal file
302
src/iochamp.f90
Normal file
@ -0,0 +1,302 @@
|
||||
!============================================================
|
||||
!= Sample program using the f90 FDF module : September 2007 =
|
||||
!============================================================
|
||||
!
|
||||
! Shows FDF capabilities..
|
||||
!
|
||||
PROGRAM iochamp
|
||||
USE fdf
|
||||
USE prec
|
||||
implicit none
|
||||
!--------------------------------------------------------------- Local Variables
|
||||
integer, parameter :: maxa = 100
|
||||
logical :: doit, debug, check
|
||||
character(len=72) :: fname, axis, status, filename, title, molecule_name
|
||||
character(2) :: symbol(maxa)
|
||||
integer(sp) :: i, j, ia, na, external_entry
|
||||
integer(sp) :: isa(maxa)
|
||||
real(sp) :: wmix
|
||||
real(dp) :: cutoff, phonon_energy, factor
|
||||
real(dp) :: xa(3, maxa)
|
||||
real(dp) :: listr(maxa)
|
||||
type(block_fdf) :: bfdf
|
||||
type(parsed_line), pointer :: pline
|
||||
integer :: nextorb, nblk_max, nopt_iter, max_iteration, max_iter
|
||||
real(dp) :: energy_tol
|
||||
real(dp) :: sr_tau, sr_eps, sr_adiag
|
||||
character(len=15) :: real_format = '(A, T20, F8.5)'
|
||||
character(len=15) :: int_format = '(A, T20, I6)'
|
||||
|
||||
!------------------------------------------------------------------------- BEGIN
|
||||
|
||||
! Initialize
|
||||
call fdf_init('test-champ.inp', 'test-champ.out')
|
||||
|
||||
! Handle/Use fdf structure
|
||||
if (fdf_defined('new-style')) write(6,*) 'New-style stuff'
|
||||
|
||||
! strings/characters
|
||||
fname = fdf_string('title', 'Default title')
|
||||
write(6,'(A)') 'title of the calculation :: ', fname
|
||||
|
||||
molecule_name = fdf_string('molecule', 'default_filename.txt')
|
||||
write(6,'(A)') 'Name of the molecule file read from the file:', molecule_name
|
||||
|
||||
|
||||
! Integer numbers (keyword, default_value). The variable is assigned default_value when keyword is not present
|
||||
nextorb = fdf_integer('nextorb', 0)
|
||||
write(6,fmt=int_format) 'Next Orb =', nextorb
|
||||
|
||||
nblk_max = fdf_integer('nblk_max', 0)
|
||||
write(6,fmt=int_format) 'nblk max =', nblk_max
|
||||
|
||||
nopt_iter = fdf_integer('nopt_iter', 0)
|
||||
write(6,fmt=int_format) 'nopt_iter =', nopt_iter
|
||||
|
||||
|
||||
! floats (keyword, default_value) variable is assigned default_value when keyword is not present
|
||||
sr_tau = fdf_double('sr_tau', 0.025d0)
|
||||
write(6,fmt=real_format) 'sr_tau:', sr_tau
|
||||
|
||||
sr_eps = fdf_double('sr_eps', 0.001d0)
|
||||
write(6,fmt=real_format) 'sr_eps:', sr_eps
|
||||
|
||||
sr_adiag = fdf_double('sr_adiag', 0.01d0)
|
||||
write(6,fmt=real_format) 'sr_adiag:', sr_adiag
|
||||
|
||||
energy_tol = fdf_double('sr_tau', 0.00001d0)
|
||||
write(6,fmt=real_format) 'energy_tol:', energy_tol
|
||||
|
||||
! logical :: true, .true., yes, T, and TRUE are equivalent
|
||||
debug = fdf_boolean('Debug', .TRUE.)
|
||||
write(6,'(A, L2)') 'Debug:', debug
|
||||
|
||||
|
||||
|
||||
|
||||
! mixed types in one line (for example, reading a number with units)
|
||||
cutoff = fdf_physical('Energy_Cutoff', 8.d0, 'Ry')
|
||||
write(6,fmt=real_format) 'Energy CutOff:', cutoff, " eV"
|
||||
|
||||
phonon_energy = fdf_physical('phonon-energy', 0.01d0, 'eV')
|
||||
write(6,*) 'Phonon Energy:', phonon_energy
|
||||
|
||||
|
||||
|
||||
! ! to check if a certain flag is defined or not
|
||||
! check = fdf_defined('optimization_flags')
|
||||
! write(6,*) 'optimization flags block defined', check
|
||||
|
||||
! if (fdf_block('optimization_flags', bfdf)) then
|
||||
! ! Forward reading
|
||||
! do while(fdf_bline(bfdf, pline))
|
||||
! doit = fdf_bboolean(pline, 1)
|
||||
! write(*,*) "inside opt block", doit
|
||||
! enddo
|
||||
! endif
|
||||
|
||||
|
||||
! if (fdf_block('optimization_flags', bfdf)) then
|
||||
! doit = fdf_bboolean(pline, 1)
|
||||
! write(6,*) 'optimize_wavefunction', doit
|
||||
|
||||
! doit = fdf_boolean('optimize_ci', .true.)
|
||||
! write(6,*) 'optimize_ci', doit
|
||||
|
||||
! doit = fdf_boolean('optimize_jastrow', .true.)
|
||||
! write(6,*) 'optimize_jastrow:', doit
|
||||
|
||||
! doit = fdf_boolean('optimize_orbitals', .true.)
|
||||
! write(6,*) 'optimize_orbitals:', doit
|
||||
! endif
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
max_iter = fdf_integer('max_iteration', 100)
|
||||
write(6,*) 'Examples: maximum_iter =', max_iter
|
||||
|
||||
|
||||
|
||||
check = fdf_defined('molecule')
|
||||
write(6,*) 'molecule block has been defined', check
|
||||
|
||||
if (fdf_block('Other-Block', bfdf)) then
|
||||
write(6,*) "inside molecule block"
|
||||
fname = fdf_string('molecule.xyz', 'h2o.xyz')
|
||||
write(6,*) 'Name of xyz file:', fname
|
||||
|
||||
write(6,*) 'Coordinates:'
|
||||
|
||||
na = fdf_bintegers(pline, 1)
|
||||
write(6,*) 'Number of atoms =', na
|
||||
molecule_name = fdf_bnames(pline, 1)
|
||||
write(6,*) 'Name of the molecule =', molecule_name
|
||||
ia = 1
|
||||
do while((fdf_bline(bfdf, pline)) .and. (ia .le. na))
|
||||
symbol(ia) = fdf_bnames(pline, 1)
|
||||
do i= 1, 3
|
||||
xa(i,ia) = fdf_breals(pline, i)
|
||||
enddo
|
||||
ia = ia + 1
|
||||
enddo
|
||||
endif
|
||||
|
||||
write(6,*) 'Coordinates:'
|
||||
do ia= 1, na
|
||||
write(6,'(3F10.6,I5)') (xa(i,ia),i=1,3), symbol(ia)
|
||||
enddo
|
||||
|
||||
|
||||
if (fdf_block('Other-Block', bfdf)) then
|
||||
|
||||
! Forward reading
|
||||
ia = 1
|
||||
do while((fdf_bline(bfdf, pline)) .and. (ia .le. na))
|
||||
symbol(ia) = fdf_bnames(pline, 1)
|
||||
do i= 1, na
|
||||
xa(i,ia) = fdf_breals(pline, i)
|
||||
enddo
|
||||
ia = ia + 1
|
||||
enddo
|
||||
|
||||
write(6,*) 'Other-Block (Forward):'
|
||||
do ia= 1, na
|
||||
write(6,'(A4,3F10.6)') symbol(ia), (xa(i,ia),i=1,3)
|
||||
enddo
|
||||
|
||||
! Backward reading
|
||||
ia = 1
|
||||
do while((fdf_bbackspace(bfdf, pline)) .and. (ia .le. na))
|
||||
symbol(ia) = fdf_bnames(pline, 1)
|
||||
do i= 1, na
|
||||
xa(i,ia) = fdf_breals(pline, i)
|
||||
enddo
|
||||
ia = ia + 1
|
||||
enddo
|
||||
|
||||
write(6,*) 'Other-Block (Backward):'
|
||||
do ia= 1, na
|
||||
write(6,'(A4,3F10.6)') symbol(ia), (xa(i,ia),i=1,3)
|
||||
enddo
|
||||
|
||||
! Forward reading
|
||||
ia = 1
|
||||
do while((fdf_bline(bfdf, pline)) .and. (ia .le. na))
|
||||
symbol(ia) = fdf_bnames(pline, 1)
|
||||
do i= 1, na
|
||||
xa(i,ia) = fdf_breals(pline, i)
|
||||
enddo
|
||||
ia = ia + 1
|
||||
enddo
|
||||
|
||||
write(6,*) 'Other-Block (Forward):'
|
||||
do ia= 1, na
|
||||
write(6,'(A4,3F10.6)') symbol(ia), (xa(i,ia),i=1,3)
|
||||
enddo
|
||||
|
||||
! Forward reading with rewind
|
||||
call fdf_brewind(bfdf)
|
||||
ia = 1
|
||||
do while((fdf_bline(bfdf, pline)) .and. (ia .le. na))
|
||||
symbol(ia) = fdf_bnames(pline, 1)
|
||||
do i= 1, na
|
||||
xa(i,ia) = fdf_breals(pline, i)
|
||||
enddo
|
||||
ia = ia + 1
|
||||
enddo
|
||||
|
||||
write(6,*) 'Other-Block (Forward-with-rewind):'
|
||||
do ia= 1, na
|
||||
write(6,'(A4,3F10.6)') symbol(ia), (xa(i,ia),i=1,3)
|
||||
enddo
|
||||
endif
|
||||
|
||||
if ( fdf_block('ListBlock',bfdf) ) then
|
||||
i = 0
|
||||
do while ( fdf_bline(bfdf,pline) )
|
||||
i = i + 1
|
||||
na = fdf_bnlists(pline)
|
||||
write(*,'(2(a,i0),a)') 'Listblock line: ',i,' has ',na,' lists'
|
||||
do ia = 1 , na
|
||||
j = -1
|
||||
call fdf_bilists(pline,ia,j,isa)
|
||||
write(*,'(tr5,2(a,i0),a)') 'list ',ia,' has ',j,' entries'
|
||||
call fdf_bilists(pline,ia,j,isa)
|
||||
write(*,'(tr5,a,1000(tr1,i0))') 'list: ',isa(1:j)
|
||||
end do
|
||||
end do
|
||||
end if
|
||||
|
||||
! Check lists
|
||||
if ( fdf_islinteger('MyList') .and. fdf_islist('MyList') &
|
||||
.and. (.not. fdf_islreal('MyList')) ) then
|
||||
na = -1
|
||||
call fdf_list('MyList',na,isa)
|
||||
if ( na < 2 ) stop 1
|
||||
write(*,'(tr1,a,i0,a)') 'MyList has ',na,' entries'
|
||||
call fdf_list('MyList',na,isa)
|
||||
write(*,'(tr5,a,1000(tr1,i0))') 'MyList: ',isa(1:na)
|
||||
else
|
||||
write(*,*)'MyList was not recognized'
|
||||
stop 1
|
||||
end if
|
||||
|
||||
if ( fdf_islinteger('MyListOne') .and. fdf_islist('MyListOne') &
|
||||
.and. (.not. fdf_islreal('MyListOne')) ) then
|
||||
na = -1
|
||||
call fdf_list('MyListOne',na,isa)
|
||||
if ( na /= 1 ) stop 1
|
||||
write(*,'(tr1,a,i0,a)') 'MyListOne has ',na,' entries'
|
||||
call fdf_list('MyListOne',na,isa)
|
||||
write(*,'(tr5,a,1000(tr1,i0))') 'MyListOne: ',isa(1:na)
|
||||
else
|
||||
write(*,*)'MyListOne was not recognized'
|
||||
stop 1
|
||||
end if
|
||||
|
||||
if ( fdf_islreal('MyListR') .and. fdf_islist('MyListR') &
|
||||
.and. (.not. fdf_islinteger('MyListR')) ) then
|
||||
na = -1
|
||||
call fdf_list('MyListR',na,listr)
|
||||
write(*,'(tr1,a,i0,a)') 'MyListR has ',na,' entries'
|
||||
if ( na < 2 ) stop 1
|
||||
call fdf_list('MyListR',na,listr)
|
||||
write(*,'(tr5,a,1000(tr1,f4.1))') 'MyListR: ',listr(1:na)
|
||||
else
|
||||
write(*,*)'MyListR was not recognized'
|
||||
stop 1
|
||||
end if
|
||||
|
||||
if ( fdf_islreal('MyListROne') .and. fdf_islist('MyListROne') &
|
||||
.and. (.not. fdf_islinteger('MyListROne')) ) then
|
||||
na = -1
|
||||
call fdf_list('MyListROne',na,listr)
|
||||
if ( na /= 1 ) stop 1
|
||||
write(*,'(tr1,a,i0,a)') 'MyListROne has ',na,' entries'
|
||||
call fdf_list('MyListROne',na,listr)
|
||||
write(*,'(tr5,a,1000(tr1,f4.1))') 'MyListROne: ',listr(1:na)
|
||||
else
|
||||
write(*,*)'MyListROne was not recognized'
|
||||
stop 1
|
||||
end if
|
||||
|
||||
if ( fdf_islist('externalentry') ) then
|
||||
write(*,*) 'externalentry is a list'
|
||||
else
|
||||
write(*,*) 'externalentry is not a list'
|
||||
end if
|
||||
|
||||
external_entry = fdf_integer('externalentry', 60)
|
||||
write(6,*) 'ExternalEntry:', external_entry
|
||||
|
||||
axis = fdf_string('AxisXY', 'Cartesian')
|
||||
status = fdf_string('StatusXY', 'Enabled')
|
||||
write(6,*) 'Axis: ', TRIM(axis), ' | ', TRIM(status)
|
||||
|
||||
! Shutdown and deallocates fdf structure
|
||||
call fdf_shutdown()
|
||||
|
||||
!----------------------------------------------------------------------------END
|
||||
END PROGRAM iochamp
|
11
src/jastrow_good_b3lyp.0
Normal file
11
src/jastrow_good_b3lyp.0
Normal file
@ -0,0 +1,11 @@
|
||||
&jastrow ianalyt_lap 1 ijas 4 isc 2 nspin1 1 nspin2 1 ifock 0
|
||||
|
||||
jastrow_parameter 1
|
||||
5 5 0 norda,nordb,nordc
|
||||
0.60000000 0.00000000 scalek,a21
|
||||
0.00000000 0.00000000 0.05946443 -0.68575835 0.42250502 -0.10845009 (a(iparmj),iparmj=1,nparma)
|
||||
0.00000000 0.00000000 -0.13082284 -0.06620300 0.18687803 -0.08503472 (a(iparmj),iparmj=1,nparma)
|
||||
0.50000000 0.38065787 0.16654238 -0.05430118 0.00399345 0.00429553 (b(iparmj),iparmj=1,nparmb)
|
||||
(c(iparmj),iparmj=1,nparmc)
|
||||
(c(iparmj),iparmj=1,nparmc)
|
||||
end
|
285
src/parser.f90
285
src/parser.f90
@ -1,285 +0,0 @@
|
||||
!
|
||||
!
|
||||
! ... subroutine field_count: accepts two string (one of them is optional)
|
||||
! and one integer and count the number of fields
|
||||
! in the string separated by a blank or a tab
|
||||
! character. if the optional string is specified
|
||||
! (it has anyway len=1) it is assumed as the
|
||||
! separator character.
|
||||
! ignores any character following the exclamation
|
||||
! mark (fortran comment)
|
||||
!
|
||||
! ... subroutine con_cam: counts the number of fields in a string
|
||||
! separated by the optional character
|
||||
!
|
||||
! ... subroutine field_compare: accepts two strings and one integer. counts the
|
||||
! fields contained in the first string and
|
||||
! compares it with the integer.
|
||||
! if they are less than the integer calls the
|
||||
! routine error and show by the second string the
|
||||
! name of the field where read-error occurred.
|
||||
!
|
||||
!
|
||||
!----------------------------------------------------------------------------
|
||||
module parser
|
||||
!----------------------------------------------------------------------------
|
||||
!
|
||||
use io_global, only : stdout
|
||||
use kinds, only : dp
|
||||
!
|
||||
private
|
||||
!
|
||||
public :: parse_unit, field_count, read_line, get_field
|
||||
public :: version_parse, version_compare
|
||||
!
|
||||
integer :: parse_unit = 5 ! normally 5, but can be set otherwise
|
||||
!
|
||||
contains
|
||||
!
|
||||
!
|
||||
!--------------------------------------------------------------------------
|
||||
subroutine field_count( num, line, car )
|
||||
!--------------------------------------------------------------------------
|
||||
!
|
||||
implicit none
|
||||
!
|
||||
integer, intent(out) :: num
|
||||
character(len=*), intent(in) :: line
|
||||
character(len=1), optional, intent(in) :: car
|
||||
character(len=1) :: sep1, sep2
|
||||
integer :: j
|
||||
!
|
||||
!
|
||||
num = 0
|
||||
!
|
||||
if ( .not. present(car) ) then
|
||||
!
|
||||
sep1 = char(32) ! ... blank character
|
||||
sep2 = char(9) ! ... tab character
|
||||
!
|
||||
do j = 2, max( len( line ), 256 )
|
||||
!
|
||||
if ( line(j:j) == '!' .or. line(j:j) == char(0) ) then
|
||||
!
|
||||
if ( line(j-1:j-1) /= sep1 .and. line(j-1:j-1) /= sep2 ) then
|
||||
!
|
||||
num = num + 1
|
||||
!
|
||||
end if
|
||||
!
|
||||
exit
|
||||
!
|
||||
end if
|
||||
!
|
||||
if ( ( line(j:j) == sep1 .or. line(j:j) == sep2 ) .and. &
|
||||
( line(j-1:j-1) /= sep1 .and. line(j-1:j-1) /= sep2 ) ) then
|
||||
!
|
||||
num = num + 1
|
||||
!
|
||||
end if
|
||||
!
|
||||
end do
|
||||
!
|
||||
else
|
||||
!
|
||||
sep1 = car
|
||||
!
|
||||
do j = 2, max( len( line ), 256 )
|
||||
!
|
||||
if ( line(j:j) == '!' .or. &
|
||||
line(j:j) == char(0) .or. line(j:j) == char(32) ) then
|
||||
!
|
||||
if ( line(j-1:j-1) /= sep1 ) num = num + 1
|
||||
!
|
||||
exit
|
||||
!
|
||||
end if
|
||||
!
|
||||
if ( line(j:j) == sep1 .and. line(j-1:j-1) /= sep1 ) num = num + 1
|
||||
!
|
||||
end do
|
||||
!
|
||||
end if
|
||||
!
|
||||
return
|
||||
!
|
||||
end subroutine field_count
|
||||
!
|
||||
!
|
||||
!--------------------------------------------------------------------------
|
||||
subroutine read_line( line, nfield, field, end_of_file, error )
|
||||
!--------------------------------------------------------------------------
|
||||
!
|
||||
use mp, only : mp_bcast
|
||||
use mp_images, only : intra_image_comm
|
||||
use io_global, only : ionode, ionode_id
|
||||
!
|
||||
implicit none
|
||||
!
|
||||
character(len=*), intent(out) :: line
|
||||
character(len=*), optional, intent(in) :: field
|
||||
integer, optional, intent(in) :: nfield
|
||||
logical, optional, intent(out) :: end_of_file, error
|
||||
logical :: tend, terr
|
||||
!
|
||||
!
|
||||
if( len( line ) < 256 ) then
|
||||
call errore(' read_line ', ' input line too short ', max(len(line),1) )
|
||||
end if
|
||||
!
|
||||
tend = .false.
|
||||
terr = .false.
|
||||
if ( ionode ) then
|
||||
30 read (parse_unit, fmt='(a256)', err=15, end=10) line
|
||||
if( line == ' ' .or. line(1:1) == '#' ) go to 30
|
||||
go to 20
|
||||
10 tend = .true.
|
||||
go to 20
|
||||
15 terr = .true.
|
||||
20 continue
|
||||
end if
|
||||
!
|
||||
call mp_bcast( tend, ionode_id, intra_image_comm )
|
||||
call mp_bcast( terr, ionode_id, intra_image_comm )
|
||||
call mp_bcast( line, ionode_id, intra_image_comm )
|
||||
!
|
||||
if( present(end_of_file) ) then
|
||||
end_of_file = tend
|
||||
else if( tend ) then
|
||||
call infomsg(' read_line ', ' end of file ' )
|
||||
end if
|
||||
if( present(error) ) then
|
||||
error = terr
|
||||
else if( terr ) then
|
||||
call infomsg(' read_line ', ' read error ' )
|
||||
end if
|
||||
if( present(field) .and. .not.(tend.or.terr) ) &
|
||||
&call field_compare( line, nfield, field )
|
||||
!
|
||||
end subroutine read_line
|
||||
!
|
||||
!
|
||||
!--------------------------------------------------------------------------
|
||||
subroutine field_compare( str, nf, var )
|
||||
!--------------------------------------------------------------------------
|
||||
!
|
||||
implicit none
|
||||
!
|
||||
character(len=*), intent(in) :: var
|
||||
integer, intent(in) :: nf
|
||||
character(len=*), intent(in) :: str
|
||||
integer :: nc
|
||||
!
|
||||
call field_count( nc, str )
|
||||
!
|
||||
if( nc < nf ) &
|
||||
call errore( ' field_compare ', &
|
||||
& ' wrong number of fields: ' // trim( var ), 1 )
|
||||
!
|
||||
return
|
||||
!
|
||||
end subroutine field_compare
|
||||
!
|
||||
!
|
||||
!--------------------------------------------------------------------------
|
||||
subroutine con_cam(num, line, car)
|
||||
!--------------------------------------------------------------------------
|
||||
character(len=*) :: line
|
||||
character(len=1) :: sep
|
||||
character(len=1), optional :: car
|
||||
integer :: num, j
|
||||
|
||||
num = 0
|
||||
if (len(line) .gt. 256 ) then
|
||||
write( stdout,*) 'riga ', line
|
||||
write( stdout,*) 'lunga ', len(line)
|
||||
num = -1
|
||||
return
|
||||
end if
|
||||
|
||||
write( stdout,*) '1riga ', line
|
||||
write( stdout,*) '1lunga ', len(line)
|
||||
if ( .not. present(car) ) then
|
||||
sep=char(32) !char(32) is the blank character
|
||||
else
|
||||
sep=car
|
||||
end if
|
||||
|
||||
do j=2, max(len(line),256)
|
||||
if ( line(j:j) == '!' .or. line(j:j) == char(0)) then
|
||||
return
|
||||
end if
|
||||
if ( (line(j:j) .eq. sep) .and. &
|
||||
(line(j-1:j-1) .ne. sep) ) then
|
||||
num = num + 1
|
||||
end if
|
||||
end do
|
||||
return
|
||||
end subroutine con_cam
|
||||
!
|
||||
!--------------------------------------------------------------------------
|
||||
subroutine get_field(n, field, str, sep)
|
||||
!--------------------------------------------------------------------------
|
||||
! extract whitespace-separated nth block from string
|
||||
implicit none
|
||||
integer,intent(in) :: n
|
||||
character(len=*),intent(out) :: field
|
||||
character(len=*),intent(in) :: str
|
||||
character(len=1),optional,intent(in) :: sep
|
||||
integer :: i,j,z ! block start and end
|
||||
integer :: k ! block counter
|
||||
character(len=1) :: sep1, sep2
|
||||
!print*, "------------- parser start -------------"
|
||||
!print '(3a)', "string: -->", str,"<--"
|
||||
if(present(sep)) then
|
||||
sep1 = sep
|
||||
sep2 = sep ! redundant, but easy
|
||||
else
|
||||
sep1 = char(32) ! ... blank character
|
||||
sep2 = char(9) ! ... tab char
|
||||
endif
|
||||
!
|
||||
k = 1 ! counter for the required block
|
||||
!
|
||||
do i = 1,len(str)
|
||||
! look for the beginning of the required block
|
||||
z = max(i-1,1)
|
||||
!print '(2a1,3i4,2l)', str(i:i), str(z:z), i,z,k,n,&
|
||||
! (str(i:i) == sep1 .or. str(i:i) == sep2), (str(z:z) /= sep1 .and. str(z:z) /= sep2)
|
||||
if( k == n) exit
|
||||
if( (str(i:i) == sep1 .or. str(i:i) == sep2) &
|
||||
.and. &
|
||||
(str(z:z) /= sep1 .and. str(z:z) /= sep2) &
|
||||
) &
|
||||
k = k+1
|
||||
enddo
|
||||
!
|
||||
!print*, "i found: ",i
|
||||
do j = i,len(str)
|
||||
! look for the beginning of the next block
|
||||
z = max(j-1,1)
|
||||
if( (str(j:j) == sep1 .or. str(j:j) == sep2) &
|
||||
.and. &
|
||||
(str(z:z) /= sep1 .and. str(z:z) /= sep2) &
|
||||
) &
|
||||
k = k+1
|
||||
if( k >n) exit
|
||||
enddo
|
||||
!print*, "j found: ",j
|
||||
!
|
||||
if (j <= len(str)) then
|
||||
! if we are here, the reqired block was followed by a separator
|
||||
! and another field, we have to trash one char (a separator)
|
||||
field = trim(adjustl(str(i:j-1)))
|
||||
!print*, "taking: ",i,j-2
|
||||
else
|
||||
! if we are here, it was the last block in str, we have to take
|
||||
! all the remaining chars
|
||||
field = trim(adjustl(str(i:len(str))))
|
||||
!print*, "taking from ",i
|
||||
endif
|
||||
!print*, "------------- parser end -------------"
|
||||
|
||||
end subroutine get_field
|
||||
|
||||
end module parser
|
2001
src/pool/BFD-T-normf0.basis.C
Normal file
2001
src/pool/BFD-T-normf0.basis.C
Normal file
File diff suppressed because it is too large
Load Diff
2001
src/pool/BFD-T-normf0.basis.H
Normal file
2001
src/pool/BFD-T-normf0.basis.H
Normal file
File diff suppressed because it is too large
Load Diff
2001
src/pool/BFD-T.basis.C
Normal file
2001
src/pool/BFD-T.basis.C
Normal file
File diff suppressed because it is too large
Load Diff
2001
src/pool/BFD-T.basis.H
Normal file
2001
src/pool/BFD-T.basis.H
Normal file
File diff suppressed because it is too large
Load Diff
6
src/pool/BFD-T.bfinfo
Normal file
6
src/pool/BFD-T.bfinfo
Normal file
@ -0,0 +1,6 @@
|
||||
qmc_bf_info 1
|
||||
-5 0 -3 -3 -3 0 0 0 0 -2 -2 -2 -2 -2 0 0 0 0 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0
|
||||
1 2 3 7 8 4 5 6 4 5 6 4 5 6 7 8 7 8 7 8 7 8 7 8 9 9 9 9 9 9 9 9 9 9
|
||||
-4 0 -2 -2 -2 0 0 0 0 -1 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1 2 3 6 4 5 4 5 4 5 6 6 6 6 6
|
||||
end
|
8
src/pool/BFD.gauss_ecp.dat.C
Normal file
8
src/pool/BFD.gauss_ecp.dat.C
Normal file
@ -0,0 +1,8 @@
|
||||
BFD C pseudo
|
||||
2
|
||||
3
|
||||
4.00000000 1 8.35973821
|
||||
33.43895285 3 4.48361888
|
||||
-19.17537323 2 3.93831258
|
||||
1
|
||||
22.55164191 2 5.02991637
|
6
src/pool/BFD.gauss_ecp.dat.H
Normal file
6
src/pool/BFD.gauss_ecp.dat.H
Normal file
@ -0,0 +1,6 @@
|
||||
BFD H pseudo
|
||||
1
|
||||
3
|
||||
1.000000000000 1 25.000000000000
|
||||
25.000000000000 3 10.821821902641
|
||||
-8.228005709676 2 9.368618758833
|
18
src/pool/geometry.0
Normal file
18
src/pool/geometry.0
Normal file
@ -0,0 +1,18 @@
|
||||
# geometry from run - Butadiene C2h
|
||||
&atoms nctype 2 natom 10
|
||||
&atom_types 1 C 2 H
|
||||
geometry
|
||||
-1.157935 -0.733652 0.000000 1
|
||||
1.157935 0.733652 0.000000 1
|
||||
-3.466419 0.298187 0.000000 1
|
||||
3.466419 -0.298187 0.000000 1
|
||||
-3.706633 2.326423 0.000000 2
|
||||
3.706633 -2.326423 0.000000 2
|
||||
-0.963193 -2.772181 0.000000 2
|
||||
0.963193 2.772181 0.000000 2
|
||||
-5.146950 -0.855551 0.000000 2
|
||||
5.146950 0.855551 0.000000 2
|
||||
end
|
||||
znuc
|
||||
4.000000 1.000000
|
||||
end
|
17
src/pool/global.inp
Normal file
17
src/pool/global.inp
Normal file
@ -0,0 +1,17 @@
|
||||
# global vmc/dmc settings
|
||||
&general unit Hartrees mass 0.5 nforce 1
|
||||
&general seed 1837465927472523
|
||||
&general ipr -1
|
||||
|
||||
&dmc idmc 2
|
||||
&dmc nfprod 100
|
||||
&dmc ipq 1 itau_eff 1 iacc_rej 1 icross 1
|
||||
&dmc icuspg 0 idiv_v 0 icut_br 0 icut_e 0
|
||||
|
||||
&vmc imetro 6
|
||||
&vmc deltar 5. deltat 1.
|
||||
&vmc delta 1. fbias 1.
|
||||
|
||||
&pseudo nloc 4 nquad 6
|
||||
|
||||
&jastrow ianalyt_lap 1 isc 2 nspin1 1 nspin2 1 ifock 0
|
1938
src/read_cards.f90
1938
src/read_cards.f90
File diff suppressed because it is too large
Load Diff
@ -1,77 +0,0 @@
|
||||
!
|
||||
! copyright (c) 2011 quantum espresso group
|
||||
! this file is distributed under the terms of the
|
||||
! gnu general public license. see the file `license'
|
||||
! in the root directory of the present distribution,
|
||||
! or http://www.gnu.org/copyleft/gpl.txt .
|
||||
!
|
||||
! read input data in pw and cp from text file (xml file to be implemented)
|
||||
! note aug 2018 (pg): reading of old xml input file using iotk deleted
|
||||
!
|
||||
!----------------------------------------------------------------------------
|
||||
module read_input
|
||||
!---------------------------------------------------------------------------
|
||||
!
|
||||
use kinds, only: dp
|
||||
!
|
||||
implicit none
|
||||
save
|
||||
!
|
||||
private
|
||||
public :: read_input_file, has_been_read
|
||||
!
|
||||
logical :: has_been_read = .false.
|
||||
!
|
||||
contains
|
||||
!
|
||||
!-------------------------------------------------------------------------
|
||||
subroutine read_input_file ( prog, input_file_ )
|
||||
!-------------------------------------------------------------------------
|
||||
!
|
||||
use input_parameters, only : reset_input_checks
|
||||
use read_namelists_module, only : read_namelists
|
||||
use read_cards_module, only : read_cards
|
||||
use io_global, only : ionode, ionode_id, qestdin
|
||||
use mp, only : mp_bcast
|
||||
use mp_images, only : intra_image_comm
|
||||
use open_close_input_file, only : open_input_file, close_input_file
|
||||
!
|
||||
implicit none
|
||||
!
|
||||
character(len=*), intent (in) :: prog
|
||||
character(len=*), intent (in) :: input_file_
|
||||
!
|
||||
logical :: xmlinput
|
||||
integer :: ierr
|
||||
!
|
||||
if ( ionode ) ierr = open_input_file( input_file_, xmlinput )
|
||||
call mp_bcast( ierr, ionode_id, intra_image_comm )
|
||||
if ( ierr > 0 ) call errore('read_input', 'opening input file',ierr)
|
||||
call mp_bcast( xmlinput, ionode_id, intra_image_comm )
|
||||
!
|
||||
call reset_input_checks ()
|
||||
!
|
||||
if ( xmlinput ) then
|
||||
!
|
||||
call errore('read_input', 'xml input disabled',1)
|
||||
!
|
||||
else
|
||||
!
|
||||
! ... read namelists
|
||||
!
|
||||
call read_namelists( prog, qestdin )
|
||||
!
|
||||
! ... read cards (requires in input only first two letters of prog)
|
||||
!
|
||||
call read_cards ( prog(1:2), qestdin )
|
||||
!
|
||||
end if
|
||||
if ( ionode) ierr = close_input_file( )
|
||||
!
|
||||
has_been_read = .true.
|
||||
!
|
||||
return
|
||||
!
|
||||
end subroutine read_input_file
|
||||
!
|
||||
end module read_input
|
File diff suppressed because it is too large
Load Diff
287
src/temp.f90
287
src/temp.f90
@ -1,287 +0,0 @@
|
||||
!
|
||||
!
|
||||
! ... subroutine field_count: accepts two string (one of them is optional)
|
||||
! and one integer and count the number of fields
|
||||
! in the string separated by a blank or a tab
|
||||
! character. if the optional string is specified
|
||||
! (it has anyway len=1) it is assumed as the
|
||||
! separator character.
|
||||
! ignores any character following the exclamation
|
||||
! mark (fortran comment)
|
||||
!
|
||||
! ... subroutine con_cam: counts the number of fields in a string
|
||||
! separated by the optional character
|
||||
!
|
||||
! ... subroutine field_compare: accepts two strings and one integer. counts the
|
||||
! fields contained in the first string and
|
||||
! compares it with the integer.
|
||||
! if they are less than the integer calls the
|
||||
! routine error and show by the second string the
|
||||
! name of the field where read-error occurred.
|
||||
!
|
||||
!
|
||||
!----------------------------------------------------------------------------
|
||||
module parser
|
||||
!----------------------------------------------------------------------------
|
||||
!
|
||||
integer, parameter :: stdin = 5 ! unit connected to standard input
|
||||
integer :: stdout = 6 ! unit connected to standard output
|
||||
|
||||
integer, parameter :: dp = selected_real_kind(16,200)
|
||||
!
|
||||
private
|
||||
!
|
||||
public :: parse_unit, field_count, read_line, get_field
|
||||
public :: version_parse, version_compare
|
||||
!
|
||||
integer :: parse_unit = 5 ! normally 5, but can be set otherwise
|
||||
!
|
||||
contains
|
||||
!
|
||||
!
|
||||
!--------------------------------------------------------------------------
|
||||
subroutine field_count( num, line, car )
|
||||
!--------------------------------------------------------------------------
|
||||
!
|
||||
implicit none
|
||||
!
|
||||
integer, intent(out) :: num
|
||||
character(len=*), intent(in) :: line
|
||||
character(len=1), optional, intent(in) :: car
|
||||
character(len=1) :: sep1, sep2
|
||||
integer :: j
|
||||
!
|
||||
!
|
||||
num = 0
|
||||
!
|
||||
if ( .not. present(car) ) then
|
||||
!
|
||||
sep1 = char(32) ! ... blank character
|
||||
sep2 = char(9) ! ... tab character
|
||||
!
|
||||
do j = 2, max( len( line ), 256 )
|
||||
!
|
||||
if ( line(j:j) == '!' .or. line(j:j) == char(0) ) then
|
||||
!
|
||||
if ( line(j-1:j-1) /= sep1 .and. line(j-1:j-1) /= sep2 ) then
|
||||
!
|
||||
num = num + 1
|
||||
!
|
||||
end if
|
||||
!
|
||||
exit
|
||||
!
|
||||
end if
|
||||
!
|
||||
if ( ( line(j:j) == sep1 .or. line(j:j) == sep2 ) .and. &
|
||||
( line(j-1:j-1) /= sep1 .and. line(j-1:j-1) /= sep2 ) ) then
|
||||
!
|
||||
num = num + 1
|
||||
!
|
||||
end if
|
||||
!
|
||||
end do
|
||||
!
|
||||
else
|
||||
!
|
||||
sep1 = car
|
||||
!
|
||||
do j = 2, max( len( line ), 256 )
|
||||
!
|
||||
if ( line(j:j) == '!' .or. &
|
||||
line(j:j) == char(0) .or. line(j:j) == char(32) ) then
|
||||
!
|
||||
if ( line(j-1:j-1) /= sep1 ) num = num + 1
|
||||
!
|
||||
exit
|
||||
!
|
||||
end if
|
||||
!
|
||||
if ( line(j:j) == sep1 .and. line(j-1:j-1) /= sep1 ) num = num + 1
|
||||
!
|
||||
end do
|
||||
!
|
||||
end if
|
||||
!
|
||||
return
|
||||
!
|
||||
end subroutine field_count
|
||||
!
|
||||
!
|
||||
!--------------------------------------------------------------------------
|
||||
subroutine read_line( line, nfield, field, end_of_file, error )
|
||||
!--------------------------------------------------------------------------
|
||||
!
|
||||
use mp, only : mp_bcast
|
||||
use mp_images, only : intra_image_comm
|
||||
use io_global, only : ionode, ionode_id
|
||||
!
|
||||
implicit none
|
||||
!
|
||||
character(len=*), intent(out) :: line
|
||||
character(len=*), optional, intent(in) :: field
|
||||
integer, optional, intent(in) :: nfield
|
||||
logical, optional, intent(out) :: end_of_file, error
|
||||
logical :: tend, terr
|
||||
!
|
||||
!
|
||||
if( len( line ) < 256 ) then
|
||||
call errore(' read_line ', ' input line too short ', max(len(line),1) )
|
||||
end if
|
||||
!
|
||||
tend = .false.
|
||||
terr = .false.
|
||||
if ( ionode ) then
|
||||
30 read (parse_unit, fmt='(a256)', err=15, end=10) line
|
||||
if( line == ' ' .or. line(1:1) == '#' ) go to 30
|
||||
go to 20
|
||||
10 tend = .true.
|
||||
go to 20
|
||||
15 terr = .true.
|
||||
20 continue
|
||||
end if
|
||||
!
|
||||
call mp_bcast( tend, ionode_id, intra_image_comm )
|
||||
call mp_bcast( terr, ionode_id, intra_image_comm )
|
||||
call mp_bcast( line, ionode_id, intra_image_comm )
|
||||
!
|
||||
if( present(end_of_file) ) then
|
||||
end_of_file = tend
|
||||
else if( tend ) then
|
||||
call infomsg(' read_line ', ' end of file ' )
|
||||
end if
|
||||
if( present(error) ) then
|
||||
error = terr
|
||||
else if( terr ) then
|
||||
call infomsg(' read_line ', ' read error ' )
|
||||
end if
|
||||
if( present(field) .and. .not.(tend.or.terr) ) &
|
||||
&call field_compare( line, nfield, field )
|
||||
!
|
||||
end subroutine read_line
|
||||
!
|
||||
!
|
||||
!--------------------------------------------------------------------------
|
||||
subroutine field_compare( str, nf, var )
|
||||
!--------------------------------------------------------------------------
|
||||
!
|
||||
implicit none
|
||||
!
|
||||
character(len=*), intent(in) :: var
|
||||
integer, intent(in) :: nf
|
||||
character(len=*), intent(in) :: str
|
||||
integer :: nc
|
||||
!
|
||||
call field_count( nc, str )
|
||||
!
|
||||
if( nc < nf ) &
|
||||
call errore( ' field_compare ', &
|
||||
& ' wrong number of fields: ' // trim( var ), 1 )
|
||||
!
|
||||
return
|
||||
!
|
||||
end subroutine field_compare
|
||||
!
|
||||
!
|
||||
!--------------------------------------------------------------------------
|
||||
subroutine con_cam(num, line, car)
|
||||
!--------------------------------------------------------------------------
|
||||
character(len=*) :: line
|
||||
character(len=1) :: sep
|
||||
character(len=1), optional :: car
|
||||
integer :: num, j
|
||||
|
||||
num = 0
|
||||
if (len(line) .gt. 256 ) then
|
||||
write( stdout,*) 'riga ', line
|
||||
write( stdout,*) 'lunga ', len(line)
|
||||
num = -1
|
||||
return
|
||||
end if
|
||||
|
||||
write( stdout,*) '1riga ', line
|
||||
write( stdout,*) '1lunga ', len(line)
|
||||
if ( .not. present(car) ) then
|
||||
sep=char(32) !char(32) is the blank character
|
||||
else
|
||||
sep=car
|
||||
end if
|
||||
|
||||
do j=2, max(len(line),256)
|
||||
if ( line(j:j) == '!' .or. line(j:j) == char(0)) then
|
||||
return
|
||||
end if
|
||||
if ( (line(j:j) .eq. sep) .and. &
|
||||
(line(j-1:j-1) .ne. sep) ) then
|
||||
num = num + 1
|
||||
end if
|
||||
end do
|
||||
return
|
||||
end subroutine con_cam
|
||||
!
|
||||
!--------------------------------------------------------------------------
|
||||
subroutine get_field(n, field, str, sep)
|
||||
!--------------------------------------------------------------------------
|
||||
! extract whitespace-separated nth block from string
|
||||
implicit none
|
||||
integer,intent(in) :: n
|
||||
character(len=*),intent(out) :: field
|
||||
character(len=*),intent(in) :: str
|
||||
character(len=1),optional,intent(in) :: sep
|
||||
integer :: i,j,z ! block start and end
|
||||
integer :: k ! block counter
|
||||
character(len=1) :: sep1, sep2
|
||||
!print*, "------------- parser start -------------"
|
||||
!print '(3a)', "string: -->", str,"<--"
|
||||
if(present(sep)) then
|
||||
sep1 = sep
|
||||
sep2 = sep ! redundant, but easy
|
||||
else
|
||||
sep1 = char(32) ! ... blank character
|
||||
sep2 = char(9) ! ... tab char
|
||||
endif
|
||||
!
|
||||
k = 1 ! counter for the required block
|
||||
!
|
||||
do i = 1,len(str)
|
||||
! look for the beginning of the required block
|
||||
z = max(i-1,1)
|
||||
!print '(2a1,3i4,2l)', str(i:i), str(z:z), i,z,k,n,&
|
||||
! (str(i:i) == sep1 .or. str(i:i) == sep2), (str(z:z) /= sep1 .and. str(z:z) /= sep2)
|
||||
if( k == n) exit
|
||||
if( (str(i:i) == sep1 .or. str(i:i) == sep2) &
|
||||
.and. &
|
||||
(str(z:z) /= sep1 .and. str(z:z) /= sep2) &
|
||||
) &
|
||||
k = k+1
|
||||
enddo
|
||||
!
|
||||
!print*, "i found: ",i
|
||||
do j = i,len(str)
|
||||
! look for the beginning of the next block
|
||||
z = max(j-1,1)
|
||||
if( (str(j:j) == sep1 .or. str(j:j) == sep2) &
|
||||
.and. &
|
||||
(str(z:z) /= sep1 .and. str(z:z) /= sep2) &
|
||||
) &
|
||||
k = k+1
|
||||
if( k >n) exit
|
||||
enddo
|
||||
!print*, "j found: ",j
|
||||
!
|
||||
if (j <= len(str)) then
|
||||
! if we are here, the reqired block was followed by a separator
|
||||
! and another field, we have to trash one char (a separator)
|
||||
field = trim(adjustl(str(i:j-1)))
|
||||
!print*, "taking: ",i,j-2
|
||||
else
|
||||
! if we are here, it was the last block in str, we have to take
|
||||
! all the remaining chars
|
||||
field = trim(adjustl(str(i:len(str))))
|
||||
!print*, "taking from ",i
|
||||
endif
|
||||
!print*, "------------- parser end -------------"
|
||||
|
||||
end subroutine get_field
|
||||
|
||||
end module parser
|
47
src/test-champ.inp
Normal file
47
src/test-champ.inp
Normal file
@ -0,0 +1,47 @@
|
||||
title "A Sample QMC input file parsed by libfdf interfaced to CHAMP"
|
||||
|
||||
%block general
|
||||
pool_directory pool
|
||||
pseudopotential BFD
|
||||
basis BFD-T-normf0
|
||||
%endblock
|
||||
|
||||
|
||||
%block sample
|
||||
max_iteration 3
|
||||
Energy_Cutoff 500.0 eV
|
||||
float_value 3.14e10
|
||||
filename 'sample read input.txt'
|
||||
phonon-energy 344 cm**-1
|
||||
%endblock
|
||||
|
||||
molecule caffeine.xyz
|
||||
|
||||
|
||||
%include pool/BFD-T.bfinfo
|
||||
|
||||
|
||||
# Comments start with a '#' Can be included anywhere
|
||||
|
||||
#%include TZ_1M_500.det
|
||||
#%include jastrow_good_b3lyp.0
|
||||
|
||||
%block optimization_flags
|
||||
optimize_wavefunction true
|
||||
optimize_ci T
|
||||
optimize_jastrow yes
|
||||
optimize_orbitals 0
|
||||
%endblock
|
||||
|
||||
|
||||
nextorb 280
|
||||
nblk_max 200
|
||||
nopt_iter 2
|
||||
|
||||
sr_tau 1.023
|
||||
sr_eps 0.001
|
||||
sr_adiag 0.05
|
||||
energy_tol 0.0
|
||||
|
||||
|
||||
|
36
src/vmc.inp
Normal file
36
src/vmc.inp
Normal file
@ -0,0 +1,36 @@
|
||||
&general title 'butadiene'
|
||||
&general pool ./pool
|
||||
&general pseudopot BFD
|
||||
&general basis BFD-T-normf0
|
||||
|
||||
load $(general:pool)/geometry.0
|
||||
load $(general:pool)/global.inp
|
||||
load $(general:pool)/BFD-T.bfinfo
|
||||
|
||||
load ./TZ_1M_500.det
|
||||
load ./TZ_1M_15k.orb
|
||||
load ./jastrow_good_b3lyp.0
|
||||
|
||||
&optwf ioptwf 1 ioptci 1 ioptjas 1 ioptorb 1
|
||||
&optwf method sr_n multiple_adiag 0
|
||||
&optwf ncore 0 nextorb 280 no_active 0
|
||||
&optwf nblk_max 200 nopt_iter 2
|
||||
&optwf sr_tau 0.025 sr_eps 0.001 sr_adiag 0.01
|
||||
&optwf isample_cmat 0 energy_tol 0.0
|
||||
|
||||
load cas1010.sym
|
||||
|
||||
jasderiv
|
||||
4 4 5 0 0 0 0 nparma,nparmb,nparmc,nparmf
|
||||
3 4 5 6 (iwjasa(iparm),iparm=1,nparma)
|
||||
3 4 5 6 (iwjasa(iparm),iparm=1,nparma)
|
||||
2 3 4 5 6 (iwjasb(iparm),iparm=1,nparmb)
|
||||
3 5 7 8 9 11 13 14 15 16 17 18 20 21 23 (c(iparmj),iparmj=1,nparmc)
|
||||
3 5 7 8 9 11 13 14 15 16 17 18 20 21 23 (c(iparmj),iparmj=1,nparmc)
|
||||
end
|
||||
|
||||
&blocking_vmc nstep 20 nblk 200 nblkeq 1 nconf_new 0
|
||||
&blocking_dmc nstep 250 nblk 50 nblkeq 1 nconf 100 nconf_new 0
|
||||
|
||||
&dmc tau 0.05 etrial -10.0
|
||||
&dmc icasula -1
|
Loading…
Reference in New Issue
Block a user